Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=61200
bylaska@archive.emsl.pnl.gov:chemdb2/85/47/nwchemarrows-2021-7-15-12-13-123854.out-941317-2021-7-15-14:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-7-15-12-13-123854.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 123854 ########################
#
# NWChemJobId: 60f086f5e17ea95229418023
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Jul 15 12:05:20 2021
# - adding tag resubmitjob:9 osmiles:OC(Cl)(Cl)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 123854
# - mformula = C1Cl3H1O1
# - name = /srv/arrows/Projects/Work/chemdb99-700146.xyz theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} mult{2}
# - smiles = [O][C](Cl)Cl.Cl
# - csmiles = [O][C](Cl)Cl.Cl
# - InChI = InChI=1S/CCl2O.ClH/c2-1(3)4;/h;1H
# - InChIKey = GKJROTAYDAJLGD-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = 50.000000
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = 50.000000
# - basisHZ_property = default
# - type = ovb
# - solvation_type = None
# - charge = -1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
# O
#
#
#
#
#
#
#
#
#
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | __ |
# _/ \__
# __/ \_
# _/ \__
# __/ \__
# __/ \_
# _/ \__
# __/ \__
# _/ \_
# __/ \_
#
#
#
# Cl Cl
#
#
#
#
#
# H ________________________ Cl
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=C1Cl3H1O1 charge=-1 mult=2"
#machinejob:Shirky
#vtag= resubmitjob:9 osmiles:OC(Cl)(Cl)Cl:osmiles
echo
start pspw-pbe-123854
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym noautoz
C -0.309982 0.653093 0.135453
Cl -0.842265 0.340521 -1.796150
Cl 0.670444 -3.062276 1.047814
Cl 0.019501 2.619761 0.362391
O 0.503536 -0.079194 0.607859
H 0.553924 -1.767371 0.795155
end
nwpw
cutoff 50.000000
mult 2
xc pbe96
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
fcc 38.0
end
end
driver; default; diagonal_hessian; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-alpha.cube
orbital 123456789 homo-beta.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-123854.emovecs
orbital 1 lumo-alpha.cube
orbital 123456789 lumo-beta.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 123854 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow13
program = /home/bylaska/bin/nwchem
date = Thu Jul 15 12:13:05 2021
compiled = Wed_May_19_13:19:13_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2570-ge89dbc1
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-7-15-12-13-123854.nw
prefix = pspw-pbe-123854.
data base = /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=C1Cl3H1O1 charge=-1 mult=2
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31199533 0.65636971 0.13682148
2 Cl 17.0000 -0.84427833 0.34379771 -1.79478152
3 Cl 17.0000 0.66843067 -3.05899929 1.04918248
4 Cl 17.0000 0.01748767 2.62303771 0.36375948
5 O 8.0000 0.50152267 -0.07591729 0.60922748
6 H 1.0000 0.55191067 -1.76409429 0.79652348
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.4412372364
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
6
geometry
C -0.31199533 0.65636971 0.13682148
Cl -0.84427833 0.34379771 -1.79478152
Cl 0.66843067 -3.05899929 1.04918248
Cl 0.01748767 2.62303771 0.36375948
O 0.50152267 -0.07591729 0.60922748
H 0.55191067 -1.76409429 0.79652348
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
5 O | 1 C | 2.25284 | 1.19215
6 H | 3 Cl | 2.50287 | 1.32446
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=C1Cl3H1O1 charge=-1 mult=2
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!!
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31199533 0.65636971 0.13682148
2 Cl 17.0000 -0.84427833 0.34379771 -1.79478152
3 Cl 17.0000 0.66843067 -3.05899929 1.04918248
4 Cl 17.0000 0.01748767 2.62303771 0.36375948
5 O 8.0000 0.50152267 -0.07591729 0.60922748
6 H 1.0000 0.55191067 -1.76409429 0.79652348
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.4412372364
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:13:06 2021 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for Cl
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/Cl.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for O
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/O.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/H.vpp
random planewave guess, initial psi:pspw-pbe-123854.movecs
- spin, nalpha, nbeta: 2 17 16
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
- exact norm=0.330000E+02 norm=0.222048E+02 corrected norm=0.330000E+02 (error=0.107952E+02)
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.278 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 1090 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 450 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:13:13 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.6543606150E+02 -0.57079E+00 0.51833E+01
- 10 steepest descent iterations performed
20 -0.6694612949E+02 -0.31959E-01 0.25549E-01
- 10 steepest descent iterations performed
30 -0.6709777882E+02 -0.62331E-02 0.38268E-02
40 -0.6713051369E+02 -0.14411E-02 0.20226E-02
50 -0.6713572017E+02 -0.20611E-03 0.53586E-04
60 -0.6713652939E+02 -0.22363E-04 0.27962E-04
70 -0.6713659736E+02 -0.16294E-05 0.55909E-06
80 -0.6713660432E+02 -0.27642E-06 0.16739E-06
90 -0.6713660507E+02 -0.92690E-07 0.50355E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:13:39 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6713660507E+02 ( -0.11189E+02/ion)
total orbital energy: -0.9899123480E+01 ( -0.29997E+00/electron)
hartree energy : 0.1388845088E+03 ( 0.42086E+01/electron)
exc-corr energy : -0.1478069869E+02 ( -0.44790E+00/electron)
ion-ion energy : 0.7782353591E+02 ( 0.12971E+02/ion)
kinetic (planewave) : 0.3003100301E+02 ( 0.91003E+00/electron)
V_local (planewave) : -0.3099262713E+03 ( -0.93917E+01/electron)
V_nl (planewave) : 0.1083131716E+02 ( 0.32822E+00/electron)
V_Coul (planewave) : 0.2777690177E+03 ( 0.84172E+01/electron)
V_xc. (planewave) : -0.1860419002E+02 ( -0.56376E+00/electron)
Virial Coefficient : -0.1329630132E+01
orbital energies:
-0.8518349E-02 ( -0.232eV)
-0.8987198E-01 ( -2.446eV) -0.8657964E-01 ( -2.356eV)
-0.1001454E+00 ( -2.725eV) -0.9679379E-01 ( -2.634eV)
-0.1099107E+00 ( -2.991eV) -0.1060341E+00 ( -2.885eV)
-0.1181094E+00 ( -3.214eV) -0.1086373E+00 ( -2.956eV)
-0.1197049E+00 ( -3.257eV) -0.1155175E+00 ( -3.143eV)
-0.1584411E+00 ( -4.311eV) -0.1584051E+00 ( -4.310eV)
-0.1589885E+00 ( -4.326eV) -0.1588756E+00 ( -4.323eV)
-0.2312151E+00 ( -6.292eV) -0.2104265E+00 ( -5.726eV)
-0.2505393E+00 ( -6.818eV) -0.2426291E+00 ( -6.602eV)
-0.2563592E+00 ( -6.976eV) -0.2470996E+00 ( -6.724eV)
-0.2940712E+00 ( -8.002eV) -0.2877805E+00 ( -7.831eV)
-0.3887123E+00 ( -10.577eV) -0.3809713E+00 ( -10.367eV)
-0.5558992E+00 ( -15.127eV) -0.5475844E+00 ( -14.901eV)
-0.5788371E+00 ( -15.751eV) -0.5695791E+00 ( -15.499eV)
-0.6324565E+00 ( -17.210eV) -0.6325054E+00 ( -17.211eV)
-0.9513925E+00 ( -25.889eV) -0.9465314E+00 ( -25.757eV)
Total PSPW energy : -0.6713660507E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75349379680283946
== Center of Charge ==
spin up ( 0.0331, 0.0702, 0.1016 )
spin down ( 0.0906, -0.0479, 0.1341 )
total ( 0.0610, 0.0129, 0.1174 )
ionic ( 0.0711, -0.0141, 0.1374 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.2611, -0.8804, 0.5174 ) au
|mu| = 1.0540 au, 2.6789 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.769678E+01
main loop : 0.258440E+02
epilogue : 0.486037E+00
total : 0.340268E+02
cputime/step: 0.115892E+00 ( 223 evalulations, 85 linesearches)
Time spent doing total step percent
total time : 0.340601E+02 0.152736E+00 100.0 %
i/o time : 0.610902E+01 0.273947E-01 17.9 %
FFTs : 0.603285E+01 0.270532E-01 17.7 %
dot products : 0.262658E+01 0.117784E-01 7.7 %
geodesic : 0.333747E+01 0.149662E-01 9.8 %
ffm_dgemm : 0.407554E+00 0.182760E-02 1.2 %
fmf_dgemm : 0.112262E+01 0.503418E-02 3.3 %
mmm_dgemm : 0.283987E-01 0.127348E-03 0.1 %
m_diagonalize : 0.404908E-01 0.181573E-03 0.1 %
exchange correlation : 0.547768E+01 0.245636E-01 16.1 %
local pseudopotentials : 0.144210E-01 0.646681E-04 0.0 %
non-local pseudopotentials : 0.849362E+00 0.380880E-02 2.5 %
structure factors : 0.155736E-01 0.698370E-04 0.0 %
phase factors : 0.379086E-04 0.169994E-06 0.0 %
masking and packing : 0.338432E+01 0.151763E-01 9.9 %
queue fft : 0.114989E+02 0.515644E-01 33.8 %
queue fft (serial) : 0.247850E+01 0.111144E-01 7.3 %
queue fft (message passing): 0.890939E+01 0.399524E-01 26.2 %
non-local psp FFM : 0.347760E+00 0.155946E-02 1.0 %
non-local psp FMF : 0.468758E+00 0.210205E-02 1.4 %
non-local psp FFM A : 0.149149E-01 0.668829E-04 0.0 %
non-local psp FFM B : 0.195908E+00 0.878513E-03 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:13:40 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:13:40 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/Cl.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/O.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/H.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-123854.movecs
new_filename: pspw-pbe-123854.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
converting .... psi: 4 spin: 2
converting .... psi: 5 spin: 2
converting .... psi: 6 spin: 2
converting .... psi: 7 spin: 2
converting .... psi: 8 spin: 2
converting .... psi: 9 spin: 2
converting .... psi: 10 spin: 2
converting .... psi: 11 spin: 2
converting .... psi: 12 spin: 2
converting .... psi: 13 spin: 2
converting .... psi: 14 spin: 2
converting .... psi: 15 spin: 2
converting .... psi: 16 spin: 2
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 3180 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 1280 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:14:10 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6774461981E+02 -0.19403E-03 0.66426E-01
20 -0.6774505252E+02 -0.73561E-05 0.13048E-04
30 -0.6774508197E+02 -0.10611E-05 0.96178E-06
40 -0.6774508628E+02 -0.14864E-06 0.14765E-06
50 -0.6774508659E+02 -0.86573E-07 0.13860E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:14:33 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6774508659E+02 ( -0.11291E+02/ion)
total orbital energy: -0.9655789270E+01 ( -0.29260E+00/electron)
hartree energy : 0.1397798410E+03 ( 0.42358E+01/electron)
exc-corr energy : -0.1492869971E+02 ( -0.45238E+00/electron)
ion-ion energy : 0.7782353591E+02 ( 0.12971E+02/ion)
kinetic (planewave) : 0.3182238726E+02 ( 0.96431E+00/electron)
V_local (planewave) : -0.3118058544E+03 ( -0.94487E+01/electron)
V_nl (planewave) : 0.9563703348E+01 ( 0.28981E+00/electron)
V_Coul (planewave) : 0.2795596820E+03 ( 0.84715E+01/electron)
V_xc. (planewave) : -0.1879570746E+02 ( -0.56957E+00/electron)
Virial Coefficient : -0.1303427558E+01
orbital energies:
-0.1352770E-01 ( -0.368eV)
-0.9286295E-01 ( -2.527eV) -0.8962511E-01 ( -2.439eV)
-0.1030830E+00 ( -2.805eV) -0.9993714E-01 ( -2.719eV)
-0.1124307E+00 ( -3.059eV) -0.1086601E+00 ( -2.957eV)
-0.1219976E+00 ( -3.320eV) -0.1129775E+00 ( -3.074eV)
-0.1226342E+00 ( -3.337eV) -0.1177432E+00 ( -3.204eV)
-0.1540551E+00 ( -4.192eV) -0.1540134E+00 ( -4.191eV)
-0.1543666E+00 ( -4.201eV) -0.1542683E+00 ( -4.198eV)
-0.2301470E+00 ( -6.263eV) -0.2099092E+00 ( -5.712eV)
-0.2486953E+00 ( -6.767eV) -0.2400032E+00 ( -6.531eV)
-0.2560035E+00 ( -6.966eV) -0.2475036E+00 ( -6.735eV)
-0.2888727E+00 ( -7.861eV) -0.2803216E+00 ( -7.628eV)
-0.3645820E+00 ( -9.921eV) -0.3568526E+00 ( -9.711eV)
-0.5589915E+00 ( -15.211eV) -0.5507231E+00 ( -14.986eV)
-0.5785604E+00 ( -15.744eV) -0.5695974E+00 ( -15.500eV)
-0.6277193E+00 ( -17.081eV) -0.6277518E+00 ( -17.082eV)
-0.8562795E+00 ( -23.301eV) -0.8510928E+00 ( -23.160eV)
Total PSPW energy : -0.6774508659E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75376384347068637
== Center of Charge ==
spin up ( 0.0342, 0.0646, 0.1056 )
spin down ( 0.0951, -0.0516, 0.1369 )
total ( 0.0637, 0.0083, 0.1208 )
ionic ( 0.0711, -0.0141, 0.1374 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1716, -0.7261, 0.4056 ) au
|mu| = 0.8492 au, 2.1584 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.306255E+02
main loop : 0.225836E+02
epilogue : 0.108716E+01
total : 0.542962E+02
cputime/step: 0.232821E+00 ( 97 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.543291E+02 0.560094E+00 100.0 %
i/o time : 0.135074E+02 0.139252E+00 24.9 %
FFTs : 0.595776E+01 0.614202E-01 11.0 %
dot products : 0.650289E+00 0.670401E-02 1.2 %
geodesic : 0.220032E+01 0.226837E-01 4.0 %
ffm_dgemm : 0.249442E+00 0.257157E-02 0.5 %
fmf_dgemm : 0.184035E+01 0.189727E-01 3.4 %
mmm_dgemm : 0.984502E-02 0.101495E-03 0.0 %
m_diagonalize : 0.191867E-01 0.197801E-03 0.0 %
exchange correlation : 0.516622E+01 0.532600E-01 9.5 %
local pseudopotentials : 0.413392E-01 0.426177E-03 0.1 %
non-local pseudopotentials : 0.108628E+01 0.111987E-01 2.0 %
structure factors : 0.183057E-01 0.188719E-03 0.0 %
phase factors : 0.329018E-04 0.339193E-06 0.0 %
masking and packing : 0.210423E+01 0.216930E-01 3.9 %
queue fft : 0.884160E+01 0.911505E-01 16.3 %
queue fft (serial) : 0.324778E+01 0.334823E-01 6.0 %
queue fft (message passing): 0.545907E+01 0.562791E-01 10.0 %
non-local psp FFM : 0.327216E+00 0.337336E-02 0.6 %
non-local psp FMF : 0.725212E+00 0.747641E-02 1.3 %
non-local psp FFM A : 0.174029E-01 0.179411E-03 0.0 %
non-local psp FFM B : 0.239947E+00 0.247368E-02 0.4 %
>>> JOB COMPLETED AT Thu Jul 15 12:14:34 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:14:34 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/Cl.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/O.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/H.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-123854.movecs
new_filename: pspw-pbe-123854.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
converting .... psi: 4 spin: 2
converting .... psi: 5 spin: 2
converting .... psi: 6 spin: 2
converting .... psi: 7 spin: 2
converting .... psi: 8 spin: 2
converting .... psi: 9 spin: 2
converting .... psi: 10 spin: 2
converting .... psi: 11 spin: 2
converting .... psi: 12 spin: 2
converting .... psi: 13 spin: 2
converting .... psi: 14 spin: 2
converting .... psi: 15 spin: 2
converting .... psi: 16 spin: 2
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 6010 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 2346 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:15:20 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6777026227E+02 -0.31754E-05 0.31046E-03
20 -0.6777027109E+02 -0.17857E-06 0.24109E-06
30 -0.6777027143E+02 -0.90631E-07 0.19770E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:15:44 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6777027143E+02 ( -0.11295E+02/ion)
total orbital energy: -0.9635370943E+01 ( -0.29198E+00/electron)
hartree energy : 0.1398252235E+03 ( 0.42371E+01/electron)
exc-corr energy : -0.1492996056E+02 ( -0.45242E+00/electron)
ion-ion energy : 0.7782353591E+02 ( 0.12971E+02/ion)
kinetic (planewave) : 0.3184973094E+02 ( 0.96514E+00/electron)
V_local (planewave) : -0.3119440755E+03 ( -0.94529E+01/electron)
V_nl (planewave) : 0.9605274339E+01 ( 0.29107E+00/electron)
V_Coul (planewave) : 0.2796504469E+03 ( 0.84743E+01/electron)
V_xc. (planewave) : -0.1879674763E+02 ( -0.56960E+00/electron)
Virial Coefficient : -0.1302525976E+01
orbital energies:
-0.1285633E-01 ( -0.350eV)
-0.9211022E-01 ( -2.506eV) -0.8887088E-01 ( -2.418eV)
-0.1023355E+00 ( -2.785eV) -0.9919807E-01 ( -2.699eV)
-0.1116259E+00 ( -3.038eV) -0.1078781E+00 ( -2.936eV)
-0.1212137E+00 ( -3.298eV) -0.1123044E+00 ( -3.056eV)
-0.1219912E+00 ( -3.320eV) -0.1169520E+00 ( -3.182eV)
-0.1533923E+00 ( -4.174eV) -0.1533527E+00 ( -4.173eV)
-0.1537082E+00 ( -4.183eV) -0.1536146E+00 ( -4.180eV)
-0.2294406E+00 ( -6.243eV) -0.2091145E+00 ( -5.690eV)
-0.2480429E+00 ( -6.750eV) -0.2393585E+00 ( -6.513eV)
-0.2554481E+00 ( -6.951eV) -0.2470195E+00 ( -6.722eV)
-0.2883335E+00 ( -7.846eV) -0.2797898E+00 ( -7.614eV)
-0.3634987E+00 ( -9.891eV) -0.3557776E+00 ( -9.681eV)
-0.5594644E+00 ( -15.224eV) -0.5511900E+00 ( -14.999eV)
-0.5787900E+00 ( -15.750eV) -0.5698510E+00 ( -15.507eV)
-0.6282532E+00 ( -17.096eV) -0.6282825E+00 ( -17.097eV)
-0.8537731E+00 ( -23.233eV) -0.8485391E+00 ( -23.090eV)
Total PSPW energy : -0.6777027143E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379287394191863
== Center of Charge ==
spin up ( 0.0340, 0.0647, 0.1054 )
spin down ( 0.0950, -0.0516, 0.1369 )
total ( 0.0636, 0.0083, 0.1207 )
ionic ( 0.0711, -0.0141, 0.1374 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1756, -0.7279, 0.4081 ) au
|mu| = 0.8527 au, 2.1673 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.454397E+02
main loop : 0.241663E+02
epilogue : 0.254748E+01
total : 0.721535E+02
cputime/step: 0.447525E+00 ( 54 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.721867E+02 0.133679E+01 100.0 %
i/o time : 0.263434E+02 0.487841E+00 36.5 %
FFTs : 0.695879E+01 0.128866E+00 9.6 %
dot products : 0.733758E+00 0.135881E-01 1.0 %
geodesic : 0.193553E+01 0.358431E-01 2.7 %
ffm_dgemm : 0.227769E+00 0.421794E-02 0.3 %
fmf_dgemm : 0.170471E+01 0.315687E-01 2.4 %
mmm_dgemm : 0.562453E-02 0.104158E-03 0.0 %
m_diagonalize : 0.115323E-01 0.213561E-03 0.0 %
exchange correlation : 0.582429E+01 0.107857E+00 8.1 %
local pseudopotentials : 0.802581E-01 0.148626E-02 0.1 %
non-local pseudopotentials : 0.112376E+01 0.208103E-01 1.6 %
structure factors : 0.206834E-01 0.383026E-03 0.0 %
phase factors : 0.379086E-04 0.702010E-06 0.0 %
masking and packing : 0.189261E+01 0.350483E-01 2.6 %
queue fft : 0.898287E+01 0.166350E+00 12.4 %
queue fft (serial) : 0.350309E+01 0.648720E-01 4.9 %
queue fft (message passing): 0.530371E+01 0.982169E-01 7.3 %
non-local psp FFM : 0.427522E+00 0.791707E-02 0.6 %
non-local psp FMF : 0.658818E+00 0.122003E-01 0.9 %
non-local psp FFM A : 0.204933E-01 0.379505E-03 0.0 %
non-local psp FFM B : 0.295019E+00 0.546331E-02 0.4 %
>>> JOB COMPLETED AT Thu Jul 15 12:15:46 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:15:46 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/Cl.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/O.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/H.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-123854.movecs
new_filename: pspw-pbe-123854.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
converting .... psi: 4 spin: 2
converting .... psi: 5 spin: 2
converting .... psi: 6 spin: 2
converting .... psi: 7 spin: 2
converting .... psi: 8 spin: 2
converting .... psi: 9 spin: 2
converting .... psi: 10 spin: 2
converting .... psi: 11 spin: 2
converting .... psi: 12 spin: 2
converting .... psi: 13 spin: 2
converting .... psi: 14 spin: 2
converting .... psi: 15 spin: 2
converting .... psi: 16 spin: 2
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:16:44 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778157065E+02 -0.32154E-06 0.25168E-03
20 -0.6778157136E+02 -0.85795E-07 0.17211E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:17:06 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778157136E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9631735744E+01 ( -0.29187E+00/electron)
hartree energy : 0.1398407866E+03 ( 0.42376E+01/electron)
exc-corr energy : -0.1493378439E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7782353591E+02 ( 0.12971E+02/ion)
kinetic (planewave) : 0.3188367615E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3119819286E+03 ( -0.94540E+01/electron)
V_nl (planewave) : 0.9586143032E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2796815731E+03 ( 0.84752E+01/electron)
V_xc. (planewave) : -0.1880119944E+02 ( -0.56973E+00/electron)
Virial Coefficient : -0.1302089875E+01
orbital energies:
-0.1297220E-01 ( -0.353eV)
-0.9214498E-01 ( -2.507eV) -0.8890607E-01 ( -2.419eV)
-0.1023777E+00 ( -2.786eV) -0.9923970E-01 ( -2.700eV)
-0.1116704E+00 ( -3.039eV) -0.1079239E+00 ( -2.937eV)
-0.1212558E+00 ( -3.300eV) -0.1123603E+00 ( -3.058eV)
-0.1220530E+00 ( -3.321eV) -0.1169829E+00 ( -3.183eV)
-0.1532910E+00 ( -4.171eV) -0.1532514E+00 ( -4.170eV)
-0.1536036E+00 ( -4.180eV) -0.1535109E+00 ( -4.177eV)
-0.2294921E+00 ( -6.245eV) -0.2091952E+00 ( -5.693eV)
-0.2481019E+00 ( -6.751eV) -0.2393926E+00 ( -6.514eV)
-0.2554221E+00 ( -6.950eV) -0.2470066E+00 ( -6.721eV)
-0.2882451E+00 ( -7.844eV) -0.2796260E+00 ( -7.609eV)
-0.3631270E+00 ( -9.881eV) -0.3554325E+00 ( -9.672eV)
-0.5595326E+00 ( -15.226eV) -0.5512589E+00 ( -15.001eV)
-0.5787959E+00 ( -15.750eV) -0.5698570E+00 ( -15.507eV)
-0.6281683E+00 ( -17.093eV) -0.6281974E+00 ( -17.094eV)
-0.8522724E+00 ( -23.192eV) -0.8470683E+00 ( -23.050eV)
Total PSPW energy : -0.6778157136E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379560589519201
== Center of Charge ==
spin up ( 0.0340, 0.0646, 0.1055 )
spin down ( 0.0951, -0.0517, 0.1369 )
total ( 0.0636, 0.0082, 0.1207 )
ionic ( 0.0711, -0.0141, 0.1374 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1738, -0.7252, 0.4062 ) au
|mu| = 0.8491 au, 2.1582 Debye
Translation force removed: ( 0.00001 0.00007 0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000509 -0.001184 0.000398 )
2 Cl ( -0.000033 -0.000054 -0.000147 )
3 Cl ( 0.000059 -0.000295 0.000146 )
4 Cl ( 0.000079 0.000115 -0.000246 )
5 O ( -0.000581 0.001322 0.000338 )
6 H ( -0.000260 0.000632 -0.000772 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.230212E-02
|F|/nion = 0.383687E-03
max|Fatom|= 0.148324E-02 ( 0.076eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.572514E+02
main loop : 0.226957E+02
epilogue : 0.371429E+01
total : 0.836614E+02
cputime/step: 0.630437E+00 ( 36 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.836948E+02 0.232486E+01 100.0 %
i/o time : 0.364038E+02 0.101122E+01 43.5 %
FFTs : 0.572157E+01 0.158933E+00 6.8 %
dot products : 0.789262E+00 0.219239E-01 0.9 %
geodesic : 0.201134E+01 0.558707E-01 2.4 %
ffm_dgemm : 0.224197E+00 0.622769E-02 0.3 %
fmf_dgemm : 0.180266E+01 0.500738E-01 2.2 %
mmm_dgemm : 0.367737E-02 0.102149E-03 0.0 %
m_diagonalize : 0.723504E-02 0.200973E-03 0.0 %
exchange correlation : 0.468260E+01 0.130072E+00 5.6 %
local pseudopotentials : 0.266597E+00 0.740548E-02 0.3 %
non-local pseudopotentials : 0.140754E+01 0.390982E-01 1.7 %
structure factors : 0.565995E-01 0.157221E-02 0.1 %
phase factors : 0.410080E-04 0.113911E-05 0.0 %
masking and packing : 0.177675E+01 0.493541E-01 2.1 %
queue fft : 0.815358E+01 0.226488E+00 9.7 %
queue fft (serial) : 0.303663E+01 0.843509E-01 3.6 %
queue fft (message passing): 0.494243E+01 0.137290E+00 5.9 %
non-local psp FFM : 0.417480E+00 0.115967E-01 0.5 %
non-local psp FMF : 0.870326E+00 0.241757E-01 1.0 %
non-local psp FFM A : 0.243510E-01 0.676416E-03 0.0 %
non-local psp FFM B : 0.342806E+00 0.952238E-02 0.4 %
>>> JOB COMPLETED AT Thu Jul 15 12:17:10 2021 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -67.78157136 0.0D+00 0.00132 0.00054 0.00000 0.00000 244.5
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:17:10 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:17:33 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778156873E+02 -0.45536E-05 0.28470E-03
20 -0.6778158139E+02 -0.33381E-06 0.43624E-06
30 -0.6778158253E+02 -0.85850E-07 0.66501E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:18:11 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778158253E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9632140392E+01 ( -0.29188E+00/electron)
hartree energy : 0.1398501460E+03 ( 0.42379E+01/electron)
exc-corr energy : -0.1493411790E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7783318677E+02 ( 0.12972E+02/ion)
kinetic (planewave) : 0.3188538000E+02 ( 0.96622E+00/electron)
V_local (planewave) : -0.3120020274E+03 ( -0.94546E+01/electron)
V_nl (planewave) : 0.9585850005E+01 ( 0.29048E+00/electron)
V_Coul (planewave) : 0.2797002920E+03 ( 0.84758E+01/electron)
V_xc. (planewave) : -0.1880163500E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302086423E+01
orbital energies:
-0.1321749E-01 ( -0.360eV)
-0.9203225E-01 ( -2.504eV) -0.8879206E-01 ( -2.416eV)
-0.1022991E+00 ( -2.784eV) -0.9916785E-01 ( -2.699eV)
-0.1114572E+00 ( -3.033eV) -0.1077032E+00 ( -2.931eV)
-0.1210737E+00 ( -3.295eV) -0.1123316E+00 ( -3.057eV)
-0.1221247E+00 ( -3.323eV) -0.1168810E+00 ( -3.181eV)
-0.1533165E+00 ( -4.172eV) -0.1532780E+00 ( -4.171eV)
-0.1536391E+00 ( -4.181eV) -0.1535477E+00 ( -4.178eV)
-0.2296982E+00 ( -6.250eV) -0.2093461E+00 ( -5.697eV)
-0.2483275E+00 ( -6.757eV) -0.2396298E+00 ( -6.521eV)
-0.2554925E+00 ( -6.952eV) -0.2470292E+00 ( -6.722eV)
-0.2883112E+00 ( -7.845eV) -0.2797537E+00 ( -7.613eV)
-0.3629595E+00 ( -9.877eV) -0.3552591E+00 ( -9.667eV)
-0.5594299E+00 ( -15.223eV) -0.5511559E+00 ( -14.998eV)
-0.5785492E+00 ( -15.743eV) -0.5696085E+00 ( -15.500eV)
-0.6281199E+00 ( -17.092eV) -0.6281493E+00 ( -17.093eV)
-0.8528311E+00 ( -23.207eV) -0.8476283E+00 ( -23.065eV)
Total PSPW energy : -0.6778158253E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379173694892465
== Center of Charge ==
spin up ( 0.0343, 0.0646, 0.1060 )
spin down ( 0.0956, -0.0513, 0.1376 )
total ( 0.0640, 0.0084, 0.1213 )
ionic ( 0.0715, -0.0142, 0.1379 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1734, -0.7318, 0.4035 ) au
|mu| = 0.8535 au, 2.1692 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.228560E+02
main loop : 0.387421E+02
epilogue : 0.361310E+01
total : 0.652112E+02
cputime/step: 0.635116E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.652443E+02 0.106958E+01 100.0 %
i/o time : 0.468746E+01 0.768436E-01 7.2 %
FFTs : 0.104040E+02 0.170557E+00 15.9 %
dot products : 0.119546E+01 0.195977E-01 1.8 %
geodesic : 0.355465E+01 0.582729E-01 5.4 %
ffm_dgemm : 0.396431E+00 0.649886E-02 0.6 %
fmf_dgemm : 0.316813E+01 0.519366E-01 4.9 %
mmm_dgemm : 0.660920E-02 0.108348E-03 0.0 %
m_diagonalize : 0.128555E-01 0.210746E-03 0.0 %
exchange correlation : 0.857625E+01 0.140594E+00 13.1 %
local pseudopotentials : 0.108692E+00 0.178184E-02 0.2 %
non-local pseudopotentials : 0.225832E+01 0.370216E-01 3.5 %
structure factors : 0.496214E-01 0.813465E-03 0.1 %
phase factors : 0.400533E-04 0.656612E-06 0.0 %
masking and packing : 0.290536E+01 0.476288E-01 4.5 %
queue fft : 0.138644E+02 0.227285E+00 21.2 %
queue fft (serial) : 0.513973E+01 0.842578E-01 7.9 %
queue fft (message passing): 0.842762E+01 0.138158E+00 12.9 %
non-local psp FFM : 0.706019E+00 0.115741E-01 1.1 %
non-local psp FMF : 0.146565E+01 0.240270E-01 2.2 %
non-local psp FFM A : 0.414536E-01 0.679567E-03 0.1 %
non-local psp FFM B : 0.575051E+00 0.942707E-02 0.9 %
>>> JOB COMPLETED AT Thu Jul 15 12:18:15 2021 <<<
Line search:
step= 1.00 grad=-1.8D-05 hess= 7.0D-06 energy= -67.781583 mode=downhill
new step= 1.29 predicted energy= -67.781583
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31349666 0.65286576 0.13756993
2 Cl 17.0000 -0.84426543 0.34339780 -1.79503998
3 Cl 17.0000 0.66788969 -3.05831751 1.04877911
4 Cl 17.0000 0.01845748 2.62086405 0.36270067
5 O 8.0000 0.50345934 -0.07177791 0.61310239
6 H 1.0000 0.55103357 -1.76283792 0.79362077
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.4900678349
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0247894201 -0.0355511118 0.0063046422
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:18:15 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:18:38 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778158195E+02 -0.40413E-06 0.24409E-04
20 -0.6778158306E+02 -0.89069E-07 0.34423E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:19:02 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778158306E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9632217080E+01 ( -0.29189E+00/electron)
hartree energy : 0.1398528425E+03 ( 0.42380E+01/electron)
exc-corr energy : -0.1493416152E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7783594572E+02 ( 0.12973E+02/ion)
kinetic (planewave) : 0.3188571530E+02 ( 0.96623E+00/electron)
V_local (planewave) : -0.3120076602E+03 ( -0.94548E+01/electron)
V_nl (planewave) : 0.9585735149E+01 ( 0.29048E+00/electron)
V_Coul (planewave) : 0.2797056849E+03 ( 0.84759E+01/electron)
V_xc. (planewave) : -0.1880169229E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302085652E+01
orbital energies:
-0.1328944E-01 ( -0.362eV)
-0.9201282E-01 ( -2.504eV) -0.8877307E-01 ( -2.416eV)
-0.1022878E+00 ( -2.783eV) -0.9915874E-01 ( -2.698eV)
-0.1114069E+00 ( -3.032eV) -0.1076507E+00 ( -2.929eV)
-0.1210256E+00 ( -3.293eV) -0.1123216E+00 ( -3.056eV)
-0.1221523E+00 ( -3.324eV) -0.1168659E+00 ( -3.180eV)
-0.1533257E+00 ( -4.172eV) -0.1532875E+00 ( -4.171eV)
-0.1536509E+00 ( -4.181eV) -0.1535600E+00 ( -4.179eV)
-0.2297433E+00 ( -6.252eV) -0.2093731E+00 ( -5.697eV)
-0.2483778E+00 ( -6.759eV) -0.2396839E+00 ( -6.522eV)
-0.2555010E+00 ( -6.953eV) -0.2470247E+00 ( -6.722eV)
-0.2883258E+00 ( -7.846eV) -0.2797866E+00 ( -7.613eV)
-0.3628894E+00 ( -9.875eV) -0.3551848E+00 ( -9.665eV)
-0.5594142E+00 ( -15.223eV) -0.5511408E+00 ( -14.997eV)
-0.5784851E+00 ( -15.742eV) -0.5695446E+00 ( -15.498eV)
-0.6281033E+00 ( -17.092eV) -0.6281328E+00 ( -17.092eV)
-0.8529699E+00 ( -23.211eV) -0.8477667E+00 ( -23.069eV)
Total PSPW energy : -0.6778158306E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379105069598218
== Center of Charge ==
spin up ( 0.0344, 0.0645, 0.1062 )
spin down ( 0.0957, -0.0513, 0.1378 )
total ( 0.0641, 0.0084, 0.1215 )
ionic ( 0.0716, -0.0142, 0.1380 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1729, -0.7332, 0.4023 ) au
|mu| = 0.8540 au, 2.1706 Debye
Translation force removed: ( -0.00001 0.00006 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000235 0.000738 0.000230 )
2 Cl ( 0.000063 -0.000376 0.000047 )
3 Cl ( -0.000034 0.000186 0.000002 )
4 Cl ( -0.000144 0.000232 -0.000365 )
5 O ( 0.000092 -0.000682 0.000585 )
6 H ( -0.000137 0.000289 -0.000523 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.149525E-02
|F|/nion = 0.249209E-03
max|Fatom|= 0.903222E-03 ( 0.046eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223958E+02
main loop : 0.246794E+02
epilogue : 0.363253E+01
total : 0.507077E+02
cputime/step: 0.632804E+00 ( 39 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.507408E+02 0.130105E+01 100.0 %
i/o time : 0.469020E+01 0.120261E+00 9.2 %
FFTs : 0.620716E+01 0.159158E+00 12.2 %
dot products : 0.857252E+00 0.219808E-01 1.7 %
geodesic : 0.224164E+01 0.574780E-01 4.4 %
ffm_dgemm : 0.251640E+00 0.645231E-02 0.5 %
fmf_dgemm : 0.200344E+01 0.513703E-01 3.9 %
mmm_dgemm : 0.422478E-02 0.108328E-03 0.0 %
m_diagonalize : 0.810455E-02 0.207809E-03 0.0 %
exchange correlation : 0.507623E+01 0.130160E+00 10.0 %
local pseudopotentials : 0.265630E+00 0.681103E-02 0.5 %
non-local pseudopotentials : 0.151595E+01 0.388706E-01 3.0 %
structure factors : 0.593582E-01 0.152201E-02 0.1 %
phase factors : 0.429143E-04 0.110037E-05 0.0 %
masking and packing : 0.187483E+01 0.480726E-01 3.7 %
queue fft : 0.883610E+01 0.226567E+00 17.4 %
queue fft (serial) : 0.328414E+01 0.842088E-01 6.5 %
queue fft (message passing): 0.536356E+01 0.137527E+00 10.6 %
non-local psp FFM : 0.452503E+00 0.116026E-01 0.9 %
non-local psp FMF : 0.940794E+00 0.241229E-01 1.9 %
non-local psp FFM A : 0.262440E-01 0.672923E-03 0.1 %
non-local psp FFM B : 0.368594E+00 0.945113E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:19:06 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -67.78158306 -1.2D-05 0.00074 0.00035 0.00372 0.00782 360.5
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:19:06 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:19:29 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778158591E+02 -0.13357E-05 0.66658E-04
20 -0.6778158942E+02 -0.76250E-07 0.13055E-06
30 -0.6778158948E+02 -0.59910E-07 0.35817E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:20:00 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778158948E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629847958E+01 ( -0.29181E+00/electron)
hartree energy : 0.1398410875E+03 ( 0.42376E+01/electron)
exc-corr energy : -0.1493302055E+02 ( -0.45252E+00/electron)
ion-ion energy : 0.7782216392E+02 ( 0.12970E+02/ion)
kinetic (planewave) : 0.3188043202E+02 ( 0.96607E+00/electron)
V_local (planewave) : -0.3119790629E+03 ( -0.94539E+01/electron)
V_nl (planewave) : 0.9586810530E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2796821750E+03 ( 0.84752E+01/electron)
V_xc. (planewave) : -0.1880020259E+02 ( -0.56970E+00/electron)
Virial Coefficient : -0.1302061401E+01
orbital energies:
-0.1336671E-01 ( -0.364eV)
-0.9213931E-01 ( -2.507eV) -0.8890071E-01 ( -2.419eV)
-0.1024048E+00 ( -2.787eV) -0.9927380E-01 ( -2.701eV)
-0.1115751E+00 ( -3.036eV) -0.1078172E+00 ( -2.934eV)
-0.1211910E+00 ( -3.298eV) -0.1124438E+00 ( -3.060eV)
-0.1222261E+00 ( -3.326eV) -0.1170051E+00 ( -3.184eV)
-0.1531080E+00 ( -4.166eV) -0.1530692E+00 ( -4.165eV)
-0.1534358E+00 ( -4.175eV) -0.1533435E+00 ( -4.173eV)
-0.2294520E+00 ( -6.244eV) -0.2091294E+00 ( -5.691eV)
-0.2480194E+00 ( -6.749eV) -0.2393348E+00 ( -6.513eV)
-0.2553735E+00 ( -6.949eV) -0.2468932E+00 ( -6.718eV)
-0.2882066E+00 ( -7.843eV) -0.2796395E+00 ( -7.609eV)
-0.3629802E+00 ( -9.877eV) -0.3552403E+00 ( -9.667eV)
-0.5595213E+00 ( -15.225eV) -0.5512435E+00 ( -15.000eV)
-0.5787001E+00 ( -15.747eV) -0.5697705E+00 ( -15.504eV)
-0.6278169E+00 ( -17.084eV) -0.6278462E+00 ( -17.085eV)
-0.8522981E+00 ( -23.192eV) -0.8470823E+00 ( -23.050eV)
Total PSPW energy : -0.6778158948E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379479356405277
== Center of Charge ==
spin up ( 0.0345, 0.0640, 0.1068 )
spin down ( 0.0958, -0.0517, 0.1384 )
total ( 0.0642, 0.0079, 0.1221 )
ionic ( 0.0716, -0.0144, 0.1386 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1722, -0.7236, 0.4011 ) au
|mu| = 0.8451 au, 2.1478 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224188E+02
main loop : 0.314864E+02
epilogue : 0.423743E+01
total : 0.581427E+02
cputime/step: 0.629728E+00 ( 50 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.581756E+02 0.116351E+01 100.0 %
i/o time : 0.528971E+01 0.105794E+00 9.1 %
FFTs : 0.803253E+01 0.160651E+00 13.8 %
dot products : 0.974610E+00 0.194922E-01 1.7 %
geodesic : 0.278938E+01 0.557877E-01 4.8 %
ffm_dgemm : 0.309424E+00 0.618848E-02 0.5 %
fmf_dgemm : 0.248459E+01 0.496917E-01 4.3 %
mmm_dgemm : 0.526977E-02 0.105395E-03 0.0 %
m_diagonalize : 0.105035E-01 0.210070E-03 0.0 %
exchange correlation : 0.662993E+01 0.132599E+00 11.4 %
local pseudopotentials : 0.109070E+00 0.218140E-02 0.2 %
non-local pseudopotentials : 0.185774E+01 0.371549E-01 3.2 %
structure factors : 0.420590E-01 0.841180E-03 0.1 %
phase factors : 0.421991E-04 0.843982E-06 0.0 %
masking and packing : 0.238631E+01 0.477263E-01 4.1 %
queue fft : 0.117053E+02 0.234106E+00 20.1 %
queue fft (serial) : 0.422829E+01 0.845658E-01 7.3 %
queue fft (message passing): 0.722659E+01 0.144532E+00 12.4 %
non-local psp FFM : 0.583063E+00 0.116613E-01 1.0 %
non-local psp FMF : 0.120131E+01 0.240263E-01 2.1 %
non-local psp FFM A : 0.342214E-01 0.684429E-03 0.1 %
non-local psp FFM B : 0.472533E+00 0.945067E-02 0.8 %
>>> JOB COMPLETED AT Thu Jul 15 12:20:04 2021 <<<
Line search:
step= 1.00 grad=-9.4D-06 hess= 2.9D-06 energy= -67.781589 mode=downhill
new step= 1.59 predicted energy= -67.781591
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31266427 0.65414767 0.13874831
2 Cl 17.0000 -0.84385498 0.34168932 -1.79429476
3 Cl 17.0000 0.66761435 -3.05792469 1.04870846
4 Cl 17.0000 0.01777816 2.62163881 0.36128795
5 O 8.0000 0.50388366 -0.07309616 0.61621952
6 H 1.0000 0.55032109 -1.76226068 0.79006343
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.4421131384
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0218125225 -0.0572311618 0.0363536395
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:20:04 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:20:27 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778158916E+02 -0.47339E-06 0.23375E-04
20 -0.6778159046E+02 -0.82408E-07 0.44666E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:20:51 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778159046E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628444255E+01 ( -0.29177E+00/electron)
hartree energy : 0.1398341149E+03 ( 0.42374E+01/electron)
exc-corr energy : -0.1493233215E+02 ( -0.45249E+00/electron)
ion-ion energy : 0.7781399660E+02 ( 0.12969E+02/ion)
kinetic (planewave) : 0.3187724485E+02 ( 0.96598E+00/electron)
V_local (planewave) : -0.3119620459E+03 ( -0.94534E+01/electron)
V_nl (planewave) : 0.9587431243E+01 ( 0.29053E+00/electron)
V_Coul (planewave) : 0.2796682299E+03 ( 0.84748E+01/electron)
V_xc. (planewave) : -0.1879930428E+02 ( -0.56968E+00/electron)
Virial Coefficient : -0.1302047567E+01
orbital energies:
-0.1341452E-01 ( -0.365eV)
-0.9221157E-01 ( -2.509eV) -0.8897415E-01 ( -2.421eV)
-0.1024728E+00 ( -2.788eV) -0.9934127E-01 ( -2.703eV)
-0.1116738E+00 ( -3.039eV) -0.1079153E+00 ( -2.937eV)
-0.1212858E+00 ( -3.300eV) -0.1125133E+00 ( -3.062eV)
-0.1222669E+00 ( -3.327eV) -0.1170864E+00 ( -3.186eV)
-0.1529862E+00 ( -4.163eV) -0.1529471E+00 ( -4.162eV)
-0.1533158E+00 ( -4.172eV) -0.1532227E+00 ( -4.169eV)
-0.2292798E+00 ( -6.239eV) -0.2089827E+00 ( -5.687eV)
-0.2478073E+00 ( -6.743eV) -0.2391268E+00 ( -6.507eV)
-0.2552971E+00 ( -6.947eV) -0.2468125E+00 ( -6.716eV)
-0.2881382E+00 ( -7.841eV) -0.2795547E+00 ( -7.607eV)
-0.3630318E+00 ( -9.879eV) -0.3552687E+00 ( -9.667eV)
-0.5595815E+00 ( -15.227eV) -0.5513033E+00 ( -15.002eV)
-0.5788249E+00 ( -15.751eV) -0.5699020E+00 ( -15.508eV)
-0.6276508E+00 ( -17.079eV) -0.6276800E+00 ( -17.080eV)
-0.8518994E+00 ( -23.182eV) -0.8466753E+00 ( -23.039eV)
Total PSPW energy : -0.6778159046E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379746429827499
== Center of Charge ==
spin up ( 0.0345, 0.0637, 0.1071 )
spin down ( 0.0958, -0.0520, 0.1387 )
total ( 0.0642, 0.0076, 0.1224 )
ionic ( 0.0717, -0.0146, 0.1389 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1717, -0.7180, 0.4002 ) au
|mu| = 0.8397 au, 2.1343 Debye
Translation force removed: ( -0.00006 0.00018 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001726 -0.001340 0.001193 )
2 Cl ( 0.000281 -0.000512 0.000278 )
3 Cl ( 0.000007 0.000286 -0.000057 )
4 Cl ( -0.000160 0.000014 -0.000329 )
5 O ( -0.001564 0.001473 -0.000619 )
6 H ( -0.000072 -0.000031 -0.000339 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.345765E-02
|F|/nion = 0.576276E-03
max|Fatom|= 0.248961E-02 ( 0.128eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224201E+02
main loop : 0.248802E+02
epilogue : 0.368892E+01
total : 0.509893E+02
cputime/step: 0.637955E+00 ( 39 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.510256E+02 0.130835E+01 100.0 %
i/o time : 0.476255E+01 0.122117E+00 9.3 %
FFTs : 0.620360E+01 0.159067E+00 12.2 %
dot products : 0.910364E+00 0.233427E-01 1.8 %
geodesic : 0.231294E+01 0.593063E-01 4.5 %
ffm_dgemm : 0.265984E+00 0.682010E-02 0.5 %
fmf_dgemm : 0.201491E+01 0.516643E-01 3.9 %
mmm_dgemm : 0.418448E-02 0.107294E-03 0.0 %
m_diagonalize : 0.855158E-02 0.219271E-03 0.0 %
exchange correlation : 0.508295E+01 0.130332E+00 10.0 %
local pseudopotentials : 0.265836E+00 0.681631E-02 0.5 %
non-local pseudopotentials : 0.151216E+01 0.387734E-01 3.0 %
structure factors : 0.590654E-01 0.151450E-02 0.1 %
phase factors : 0.391006E-04 0.100258E-05 0.0 %
masking and packing : 0.186707E+01 0.478735E-01 3.7 %
queue fft : 0.903940E+01 0.231780E+00 17.7 %
queue fft (serial) : 0.330921E+01 0.848515E-01 6.5 %
queue fft (message passing): 0.553125E+01 0.141827E+00 10.8 %
non-local psp FFM : 0.447786E+00 0.114817E-01 0.9 %
non-local psp FMF : 0.941330E+00 0.241367E-01 1.8 %
non-local psp FFM A : 0.260096E-01 0.666914E-03 0.1 %
non-local psp FFM B : 0.367183E+00 0.941495E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:20:55 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -67.78159046 -7.4D-06 0.00173 0.00081 0.00266 0.00672 469.8
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:20:55 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:21:18 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778157221E+02 -0.24345E-05 0.12582E-03
20 -0.6778157993E+02 -0.23881E-06 0.42487E-06
30 -0.6778158061E+02 -0.87463E-07 0.17733E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:21:53 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778158061E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9639182762E+01 ( -0.29210E+00/electron)
hartree energy : 0.1398843074E+03 ( 0.42389E+01/electron)
exc-corr energy : -0.1493642049E+02 ( -0.45262E+00/electron)
ion-ion energy : 0.7787367503E+02 ( 0.12979E+02/ion)
kinetic (planewave) : 0.3189721649E+02 ( 0.96658E+00/electron)
V_local (planewave) : -0.3120832787E+03 ( -0.94571E+01/electron)
V_nl (planewave) : 0.9582919667E+01 ( 0.29039E+00/electron)
V_Coul (planewave) : 0.2797686149E+03 ( 0.84778E+01/electron)
V_xc. (planewave) : -0.1880465505E+02 ( -0.56984E+00/electron)
Virial Coefficient : -0.1302195107E+01
orbital energies:
-0.1295802E-01 ( -0.353eV)
-0.9180278E-01 ( -2.498eV) -0.8854976E-01 ( -2.410eV)
-0.1020524E+00 ( -2.777eV) -0.9891115E-01 ( -2.692eV)
-0.1114060E+00 ( -3.032eV) -0.1076645E+00 ( -2.930eV)
-0.1209755E+00 ( -3.292eV) -0.1122976E+00 ( -3.056eV)
-0.1220970E+00 ( -3.322eV) -0.1167089E+00 ( -3.176eV)
-0.1533681E+00 ( -4.173eV) -0.1533304E+00 ( -4.172eV)
-0.1537054E+00 ( -4.183eV) -0.1536158E+00 ( -4.180eV)
-0.2303514E+00 ( -6.268eV) -0.2101410E+00 ( -5.718eV)
-0.2491276E+00 ( -6.779eV) -0.2403011E+00 ( -6.539eV)
-0.2563550E+00 ( -6.976eV) -0.2479008E+00 ( -6.746eV)
-0.2883772E+00 ( -7.847eV) -0.2797764E+00 ( -7.613eV)
-0.3632101E+00 ( -9.884eV) -0.3556234E+00 ( -9.677eV)
-0.5590061E+00 ( -15.211eV) -0.5507096E+00 ( -14.986eV)
-0.5783123E+00 ( -15.737eV) -0.5693765E+00 ( -15.494eV)
-0.6281093E+00 ( -17.092eV) -0.6281387E+00 ( -17.093eV)
-0.8550503E+00 ( -23.267eV) -0.8498727E+00 ( -23.126eV)
Total PSPW energy : -0.6778158061E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378040404385693
== Center of Charge ==
spin up ( 0.0342, 0.0642, 0.1069 )
spin down ( 0.0954, -0.0516, 0.1385 )
total ( 0.0639, 0.0081, 0.1222 )
ionic ( 0.0715, -0.0145, 0.1391 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1802, -0.7324, 0.4141 ) au
|mu| = 0.8605 au, 2.1869 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224226E+02
main loop : 0.353764E+02
epilogue : 0.360736E+01
total : 0.614064E+02
cputime/step: 0.620639E+00 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.614393E+02 0.107788E+01 100.0 %
i/o time : 0.466156E+01 0.817817E-01 7.6 %
FFTs : 0.899869E+01 0.157872E+00 14.6 %
dot products : 0.111174E+01 0.195042E-01 1.8 %
geodesic : 0.328989E+01 0.577173E-01 5.4 %
ffm_dgemm : 0.368122E+00 0.645829E-02 0.6 %
fmf_dgemm : 0.293242E+01 0.514459E-01 4.8 %
mmm_dgemm : 0.611663E-02 0.107309E-03 0.0 %
m_diagonalize : 0.119500E-01 0.209649E-03 0.0 %
exchange correlation : 0.745204E+01 0.130737E+00 12.1 %
local pseudopotentials : 0.108715E+00 0.190728E-02 0.2 %
non-local pseudopotentials : 0.211609E+01 0.371244E-01 3.4 %
structure factors : 0.475519E-01 0.834244E-03 0.1 %
phase factors : 0.400543E-04 0.702707E-06 0.0 %
masking and packing : 0.265876E+01 0.466449E-01 4.3 %
queue fft : 0.129172E+02 0.226617E+00 21.0 %
queue fft (serial) : 0.483277E+01 0.847854E-01 7.9 %
queue fft (message passing): 0.779485E+01 0.136752E+00 12.7 %
non-local psp FFM : 0.658897E+00 0.115596E-01 1.1 %
non-local psp FMF : 0.137272E+01 0.240828E-01 2.2 %
non-local psp FFM A : 0.383456E-01 0.672729E-03 0.1 %
non-local psp FFM B : 0.537188E+00 0.942436E-02 0.9 %
>>> JOB COMPLETED AT Thu Jul 15 12:21:57 2021 <<<
Line search:
step= 1.00 grad=-2.8D-05 hess= 3.8D-05 energy= -67.781581 mode=bracket
new step= 0.37 predicted energy= -67.781596
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31186460 0.65382437 0.13959422
2 Cl 17.0000 -0.84353577 0.34122157 -1.79387454
3 Cl 17.0000 0.66747955 -3.05771726 1.04865102
4 Cl 17.0000 0.01759234 2.62174354 0.36107470
5 O 8.0000 0.50324125 -0.07264785 0.61579474
6 H 1.0000 0.55016523 -1.76223010 0.78949277
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.4952970143
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0208280664 -0.0590599330 0.0432484561
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:21:57 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:22:19 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778159231E+02 -0.99530E-06 0.50005E-04
20 -0.6778159528E+02 -0.72079E-07 0.15122E-06
30 -0.6778159533E+02 -0.55806E-07 0.30871E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:22:50 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778159533E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9632647379E+01 ( -0.29190E+00/electron)
hartree energy : 0.1398524779E+03 ( 0.42380E+01/electron)
exc-corr energy : -0.1493383657E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7783609305E+02 ( 0.12973E+02/ion)
kinetic (planewave) : 0.3188443606E+02 ( 0.96620E+00/electron)
V_local (planewave) : -0.3120067525E+03 ( -0.94548E+01/electron)
V_nl (planewave) : 0.9585986756E+01 ( 0.29048E+00/electron)
V_Coul (planewave) : 0.2797049557E+03 ( 0.84759E+01/electron)
V_xc. (planewave) : -0.1880127345E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302111267E+01
orbital energies:
-0.1325475E-01 ( -0.361eV)
-0.9205776E-01 ( -2.505eV) -0.8881033E-01 ( -2.417eV)
-0.1023178E+00 ( -2.784eV) -0.9917917E-01 ( -2.699eV)
-0.1115711E+00 ( -3.036eV) -0.1078193E+00 ( -2.934eV)
-0.1211731E+00 ( -3.297eV) -0.1124323E+00 ( -3.059eV)
-0.1222041E+00 ( -3.325eV) -0.1169385E+00 ( -3.182eV)
-0.1531325E+00 ( -4.167eV) -0.1530938E+00 ( -4.166eV)
-0.1534655E+00 ( -4.176eV) -0.1533738E+00 ( -4.174eV)
-0.2296947E+00 ( -6.250eV) -0.2094475E+00 ( -5.699eV)
-0.2483113E+00 ( -6.757eV) -0.2395818E+00 ( -6.519eV)
-0.2556996E+00 ( -6.958eV) -0.2472252E+00 ( -6.727eV)
-0.2882355E+00 ( -7.843eV) -0.2796469E+00 ( -7.610eV)
-0.3631140E+00 ( -9.881eV) -0.3554233E+00 ( -9.672eV)
-0.5593689E+00 ( -15.221eV) -0.5510730E+00 ( -14.996eV)
-0.5786288E+00 ( -15.745eV) -0.5696904E+00 ( -15.502eV)
-0.6278282E+00 ( -17.084eV) -0.6278574E+00 ( -17.085eV)
-0.8530956E+00 ( -23.214eV) -0.8479014E+00 ( -23.073eV)
Total PSPW energy : -0.6778159533E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379672096872419
== Center of Charge ==
spin up ( 0.0344, 0.0640, 0.1070 )
spin down ( 0.0957, -0.0519, 0.1386 )
total ( 0.0641, 0.0078, 0.1223 )
ionic ( 0.0716, -0.0145, 0.1390 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1747, -0.7241, 0.4055 ) au
|mu| = 0.8481 au, 2.1556 Debye
Translation force removed: ( 0.00001 0.00017 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000100 0.000126 0.000142 )
2 Cl ( 0.000068 -0.000387 -0.000034 )
3 Cl ( -0.000017 0.000257 -0.000066 )
4 Cl ( -0.000069 0.000151 -0.000189 )
5 O ( 0.000130 -0.000124 0.000572 )
6 H ( -0.000119 -0.000132 -0.000353 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.922573E-03
|F|/nion = 0.153762E-03
max|Fatom|= 0.599173E-03 ( 0.031eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224155E+02
main loop : 0.312986E+02
epilogue : 0.383002E+01
total : 0.575440E+02
cputime/step: 0.625971E+00 ( 50 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.575768E+02 0.115154E+01 100.0 %
i/o time : 0.489544E+01 0.979087E-01 8.5 %
FFTs : 0.798710E+01 0.159742E+00 13.9 %
dot products : 0.105109E+01 0.210218E-01 1.8 %
geodesic : 0.278564E+01 0.557128E-01 4.8 %
ffm_dgemm : 0.310236E+00 0.620471E-02 0.5 %
fmf_dgemm : 0.248787E+01 0.497574E-01 4.3 %
mmm_dgemm : 0.517893E-02 0.103579E-03 0.0 %
m_diagonalize : 0.101159E-01 0.202317E-03 0.0 %
exchange correlation : 0.655610E+01 0.131122E+00 11.4 %
local pseudopotentials : 0.264961E+00 0.529922E-02 0.5 %
non-local pseudopotentials : 0.191739E+01 0.383477E-01 3.3 %
structure factors : 0.681160E-01 0.136232E-02 0.1 %
phase factors : 0.400543E-04 0.801086E-06 0.0 %
masking and packing : 0.233608E+01 0.467215E-01 4.1 %
queue fft : 0.113310E+02 0.226619E+00 19.7 %
queue fft (serial) : 0.424139E+01 0.848277E-01 7.4 %
queue fft (message passing): 0.683656E+01 0.136731E+00 11.9 %
non-local psp FFM : 0.569567E+00 0.113913E-01 1.0 %
non-local psp FMF : 0.120859E+01 0.241718E-01 2.1 %
non-local psp FFM A : 0.333419E-01 0.666838E-03 0.1 %
non-local psp FFM B : 0.471266E+00 0.942531E-02 0.8 %
>>> JOB COMPLETED AT Thu Jul 15 12:22:54 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -67.78159533 -4.9D-06 0.00057 0.00022 0.00080 0.00160 588.9
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:22:54 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:23:17 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778159766E+02 -0.45970E-06 0.18081E-04
20 -0.6778159858E+02 -0.95513E-07 0.25184E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:23:38 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778159858E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9631794542E+01 ( -0.29187E+00/electron)
hartree energy : 0.1398474045E+03 ( 0.42378E+01/electron)
exc-corr energy : -0.1493341047E+02 ( -0.45253E+00/electron)
ion-ion energy : 0.7783029957E+02 ( 0.12972E+02/ion)
kinetic (planewave) : 0.3188246233E+02 ( 0.96614E+00/electron)
V_local (planewave) : -0.3119947148E+03 ( -0.94544E+01/electron)
V_nl (planewave) : 0.9586360307E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2796948090E+03 ( 0.84756E+01/electron)
V_xc. (planewave) : -0.1880071135E+02 ( -0.56972E+00/electron)
Virial Coefficient : -0.1302103220E+01
orbital energies:
-0.1336453E-01 ( -0.364eV)
-0.9211056E-01 ( -2.506eV) -0.8886478E-01 ( -2.418eV)
-0.1023579E+00 ( -2.785eV) -0.9921976E-01 ( -2.700eV)
-0.1115990E+00 ( -3.037eV) -0.1078476E+00 ( -2.935eV)
-0.1211960E+00 ( -3.298eV) -0.1124647E+00 ( -3.060eV)
-0.1222296E+00 ( -3.326eV) -0.1169617E+00 ( -3.183eV)
-0.1530840E+00 ( -4.166eV) -0.1530452E+00 ( -4.165eV)
-0.1534195E+00 ( -4.175eV) -0.1533273E+00 ( -4.172eV)
-0.2296051E+00 ( -6.248eV) -0.2093476E+00 ( -5.697eV)
-0.2481824E+00 ( -6.753eV) -0.2394631E+00 ( -6.516eV)
-0.2556124E+00 ( -6.956eV) -0.2471301E+00 ( -6.725eV)
-0.2882288E+00 ( -7.843eV) -0.2796475E+00 ( -7.610eV)
-0.3631048E+00 ( -9.881eV) -0.3553967E+00 ( -9.671eV)
-0.5594020E+00 ( -15.222eV) -0.5511074E+00 ( -14.997eV)
-0.5786442E+00 ( -15.746eV) -0.5697082E+00 ( -15.503eV)
-0.6277976E+00 ( -17.083eV) -0.6278268E+00 ( -17.084eV)
-0.8528486E+00 ( -23.207eV) -0.8476494E+00 ( -23.066eV)
Total PSPW energy : -0.6778159858E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379912179712960
== Center of Charge ==
spin up ( 0.0345, 0.0639, 0.1075 )
spin down ( 0.0958, -0.0520, 0.1391 )
total ( 0.0643, 0.0077, 0.1228 )
ionic ( 0.0718, -0.0145, 0.1394 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1743, -0.7218, 0.4047 ) au
|mu| = 0.8457 au, 2.1494 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224220E+02
main loop : 0.217430E+02
epilogue : 0.408767E+01
total : 0.482527E+02
cputime/step: 0.621228E+00 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.482853E+02 0.137958E+01 100.0 %
i/o time : 0.514306E+01 0.146945E+00 10.7 %
FFTs : 0.553297E+01 0.158085E+00 11.5 %
dot products : 0.669387E+00 0.191253E-01 1.4 %
geodesic : 0.197484E+01 0.564241E-01 4.1 %
ffm_dgemm : 0.222190E+00 0.634828E-02 0.5 %
fmf_dgemm : 0.176566E+01 0.504475E-01 3.7 %
mmm_dgemm : 0.363684E-02 0.103910E-03 0.0 %
m_diagonalize : 0.718712E-02 0.205346E-03 0.0 %
exchange correlation : 0.454679E+01 0.129908E+00 9.4 %
local pseudopotentials : 0.109419E+00 0.312625E-02 0.2 %
non-local pseudopotentials : 0.129221E+01 0.369203E-01 2.7 %
structure factors : 0.291480E-01 0.832800E-03 0.1 %
phase factors : 0.400543E-04 0.114441E-05 0.0 %
masking and packing : 0.168004E+01 0.480011E-01 3.5 %
queue fft : 0.793011E+01 0.226575E+00 16.4 %
queue fft (serial) : 0.296814E+01 0.848040E-01 6.1 %
queue fft (message passing): 0.478312E+01 0.136661E+00 9.9 %
non-local psp FFM : 0.397507E+00 0.113573E-01 0.8 %
non-local psp FMF : 0.843820E+00 0.241091E-01 1.7 %
non-local psp FFM A : 0.232545E-01 0.664414E-03 0.0 %
non-local psp FFM B : 0.327092E+00 0.934548E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:23:43 2021 <<<
Line search:
step= 1.00 grad=-3.7D-06 hess= 4.2D-07 energy= -67.781599 mode=restrict
new step= 4.00 predicted energy= -67.781603
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31207316 0.65438684 0.14130349
2 Cl 17.0000 -0.84249407 0.33691641 -1.79275400
3 Cl 17.0000 0.66727320 -3.05563183 1.04870229
4 Cl 17.0000 0.01800955 2.62372681 0.36044522
5 O 8.0000 0.50378818 -0.07273437 0.61982023
6 H 1.0000 0.54857431 -1.76246960 0.78321567
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.4297024564
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0639640409 -0.0620391229 0.1290461327
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:23:43 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:24:05 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778159189E+02 -0.41842E-05 0.16248E-03
20 -0.6778160263E+02 -0.21097E-06 0.44302E-06
30 -0.6778160311E+02 -0.79997E-07 0.68396E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:24:40 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778160311E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629210456E+01 ( -0.29179E+00/electron)
hartree energy : 0.1398321440E+03 ( 0.42373E+01/electron)
exc-corr energy : -0.1493215975E+02 ( -0.45249E+00/electron)
ion-ion energy : 0.7781285272E+02 ( 0.12969E+02/ion)
kinetic (planewave) : 0.3187644059E+02 ( 0.96595E+00/electron)
V_local (planewave) : -0.3119586416E+03 ( -0.94533E+01/electron)
V_nl (planewave) : 0.9587760871E+01 ( 0.29054E+00/electron)
V_Coul (planewave) : 0.2796642881E+03 ( 0.84747E+01/electron)
V_xc. (planewave) : -0.1879905841E+02 ( -0.56967E+00/electron)
Virial Coefficient : -0.1302079225E+01
orbital energies:
-0.1367643E-01 ( -0.372eV)
-0.9225103E-01 ( -2.510eV) -0.8900801E-01 ( -2.422eV)
-0.1024677E+00 ( -2.788eV) -0.9933072E-01 ( -2.703eV)
-0.1116487E+00 ( -3.038eV) -0.1078989E+00 ( -2.936eV)
-0.1212314E+00 ( -3.299eV) -0.1125434E+00 ( -3.062eV)
-0.1222983E+00 ( -3.328eV) -0.1169968E+00 ( -3.184eV)
-0.1529546E+00 ( -4.162eV) -0.1529151E+00 ( -4.161eV)
-0.1532994E+00 ( -4.172eV) -0.1532058E+00 ( -4.169eV)
-0.2293475E+00 ( -6.241eV) -0.2090660E+00 ( -5.689eV)
-0.2478227E+00 ( -6.744eV) -0.2391365E+00 ( -6.507eV)
-0.2553371E+00 ( -6.948eV) -0.2468283E+00 ( -6.717eV)
-0.2882215E+00 ( -7.843eV) -0.2796680E+00 ( -7.610eV)
-0.3630913E+00 ( -9.880eV) -0.3553375E+00 ( -9.669eV)
-0.5594880E+00 ( -15.225eV) -0.5511914E+00 ( -14.999eV)
-0.5786410E+00 ( -15.746eV) -0.5697036E+00 ( -15.503eV)
-0.6277399E+00 ( -17.082eV) -0.6277694E+00 ( -17.083eV)
-0.8521517E+00 ( -23.188eV) -0.8469427E+00 ( -23.047eV)
Total PSPW energy : -0.6778160311E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75380739827879317
== Center of Charge ==
spin up ( 0.0350, 0.0637, 0.1089 )
spin down ( 0.0963, -0.0521, 0.1404 )
total ( 0.0648, 0.0076, 0.1242 )
ionic ( 0.0722, -0.0145, 0.1407 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1723, -0.7177, 0.4007 ) au
|mu| = 0.8398 au, 2.1345 Debye
Translation force removed: ( -0.00004 0.00007 0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001686 -0.001187 0.001018 )
2 Cl ( 0.000193 0.000008 0.000190 )
3 Cl ( 0.000073 -0.000255 -0.000084 )
4 Cl ( -0.000140 -0.000188 -0.000309 )
5 O ( -0.001533 0.001782 -0.000286 )
6 H ( -0.000068 0.000492 -0.000292 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.339529E-02
|F|/nion = 0.565881E-03
max|Fatom|= 0.236757E-02 ( 0.122eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224154E+02
main loop : 0.355020E+02
epilogue : 0.385174E+01
total : 0.617691E+02
cputime/step: 0.633964E+00 ( 56 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.618024E+02 0.110361E+01 100.0 %
i/o time : 0.491863E+01 0.878326E-01 8.0 %
FFTs : 0.915525E+01 0.163487E+00 14.8 %
dot products : 0.118571E+01 0.211733E-01 1.9 %
geodesic : 0.318171E+01 0.568163E-01 5.1 %
ffm_dgemm : 0.354532E+00 0.633092E-02 0.6 %
fmf_dgemm : 0.284372E+01 0.507807E-01 4.6 %
mmm_dgemm : 0.594783E-02 0.106211E-03 0.0 %
m_diagonalize : 0.112789E-01 0.201408E-03 0.0 %
exchange correlation : 0.752131E+01 0.134309E+00 12.2 %
local pseudopotentials : 0.266383E+00 0.475684E-02 0.4 %
non-local pseudopotentials : 0.214649E+01 0.383301E-01 3.5 %
structure factors : 0.728536E-01 0.130096E-02 0.1 %
phase factors : 0.419607E-04 0.749298E-06 0.0 %
masking and packing : 0.264894E+01 0.473024E-01 4.3 %
queue fft : 0.129098E+02 0.230533E+00 20.9 %
queue fft (serial) : 0.475254E+01 0.848667E-01 7.7 %
queue fft (message passing): 0.786858E+01 0.140510E+00 12.7 %
non-local psp FFM : 0.649870E+00 0.116048E-01 1.1 %
non-local psp FMF : 0.134925E+01 0.240938E-01 2.2 %
non-local psp FFM A : 0.372687E-01 0.665512E-03 0.1 %
non-local psp FFM B : 0.526177E+00 0.939601E-02 0.9 %
>>> JOB COMPLETED AT Thu Jul 15 12:24:44 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -67.78160311 -7.8D-06 0.00178 0.00080 0.00426 0.01186 699.0
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:24:45 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:25:07 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778160366E+02 -0.87417E-06 0.42201E-04
20 -0.6778160615E+02 -0.71412E-07 0.13068E-06
30 -0.6778160621E+02 -0.57839E-07 0.35506E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:25:38 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778160621E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9635180363E+01 ( -0.29198E+00/electron)
hartree energy : 0.1398616793E+03 ( 0.42382E+01/electron)
exc-corr energy : -0.1493424183E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7784769704E+02 ( 0.12975E+02/ion)
kinetic (planewave) : 0.3188701672E+02 ( 0.96627E+00/electron)
V_local (planewave) : -0.3120290479E+03 ( -0.94554E+01/electron)
V_nl (planewave) : 0.9585290384E+01 ( 0.29046E+00/electron)
V_Coul (planewave) : 0.2797233587E+03 ( 0.84765E+01/electron)
V_xc. (planewave) : -0.1880179828E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302166253E+01
orbital energies:
-0.1343497E-01 ( -0.366eV)
-0.9202062E-01 ( -2.504eV) -0.8876862E-01 ( -2.416eV)
-0.1022440E+00 ( -2.782eV) -0.9910248E-01 ( -2.697eV)
-0.1115475E+00 ( -3.035eV) -0.1078049E+00 ( -2.934eV)
-0.1211245E+00 ( -3.296eV) -0.1124658E+00 ( -3.060eV)
-0.1222520E+00 ( -3.327eV) -0.1168597E+00 ( -3.180eV)
-0.1530707E+00 ( -4.165eV) -0.1530322E+00 ( -4.164eV)
-0.1534206E+00 ( -4.175eV) -0.1533295E+00 ( -4.172eV)
-0.2299233E+00 ( -6.257eV) -0.2097434E+00 ( -5.707eV)
-0.2485900E+00 ( -6.765eV) -0.2397997E+00 ( -6.525eV)
-0.2560160E+00 ( -6.967eV) -0.2475145E+00 ( -6.735eV)
-0.2882697E+00 ( -7.844eV) -0.2796830E+00 ( -7.611eV)
-0.3632287E+00 ( -9.884eV) -0.3555661E+00 ( -9.676eV)
-0.5591897E+00 ( -15.216eV) -0.5508856E+00 ( -14.990eV)
-0.5784517E+00 ( -15.741eV) -0.5695112E+00 ( -15.497eV)
-0.6277405E+00 ( -17.082eV) -0.6277702E+00 ( -17.083eV)
-0.8540040E+00 ( -23.239eV) -0.8488150E+00 ( -23.098eV)
Total PSPW energy : -0.6778160621E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379519395031380
== Center of Charge ==
spin up ( 0.0349, 0.0638, 0.1088 )
spin down ( 0.0962, -0.0521, 0.1404 )
total ( 0.0646, 0.0076, 0.1241 )
ionic ( 0.0722, -0.0147, 0.1409 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1763, -0.7226, 0.4076 ) au
|mu| = 0.8482 au, 2.1557 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224052E+02
main loop : 0.307835E+02
epilogue : 0.469443E+01
total : 0.578831E+02
cputime/step: 0.615669E+00 ( 50 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.579168E+02 0.115834E+01 100.0 %
i/o time : 0.573064E+01 0.114613E+00 9.9 %
FFTs : 0.785638E+01 0.157128E+00 13.6 %
dot products : 0.953902E+00 0.190780E-01 1.6 %
geodesic : 0.278610E+01 0.557221E-01 4.8 %
ffm_dgemm : 0.309335E+00 0.618670E-02 0.5 %
fmf_dgemm : 0.248302E+01 0.496603E-01 4.3 %
mmm_dgemm : 0.521851E-02 0.104370E-03 0.0 %
m_diagonalize : 0.105052E-01 0.210104E-03 0.0 %
exchange correlation : 0.649836E+01 0.129967E+00 11.2 %
local pseudopotentials : 0.108405E+00 0.216810E-02 0.2 %
non-local pseudopotentials : 0.184665E+01 0.369330E-01 3.2 %
structure factors : 0.423017E-01 0.846035E-03 0.1 %
phase factors : 0.410070E-04 0.820140E-06 0.0 %
masking and packing : 0.236035E+01 0.472069E-01 4.1 %
queue fft : 0.112664E+02 0.225327E+00 19.5 %
queue fft (serial) : 0.423581E+01 0.847162E-01 7.3 %
queue fft (message passing): 0.677048E+01 0.135410E+00 11.7 %
non-local psp FFM : 0.569094E+00 0.113819E-01 1.0 %
non-local psp FMF : 0.120353E+01 0.240706E-01 2.1 %
non-local psp FFM A : 0.337110E-01 0.674220E-03 0.1 %
non-local psp FFM B : 0.467846E+00 0.935692E-02 0.8 %
>>> JOB COMPLETED AT Thu Jul 15 12:25:42 2021 <<<
Line search:
step= 1.00 grad=-1.6D-05 hess= 1.3D-05 energy= -67.781606 mode=downhill
new step= 0.62 predicted energy= -67.781608
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31142881 0.65399437 0.14228932
2 Cl 17.0000 -0.84211465 0.33697209 -1.79223653
3 Cl 17.0000 0.66731189 -3.05591574 1.04883236
4 Cl 17.0000 0.01778508 2.62347622 0.35977899
5 O 8.0000 0.50320642 -0.07221312 0.61962811
6 H 1.0000 0.54831806 -1.76211954 0.78244066
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.4863658988
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0682116756 -0.0733301062 0.1352539904
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:25:44 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:26:07 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778160812E+02 -0.14110E-06 0.62235E-05
20 -0.6778160821E+02 -0.90702E-07 0.89876E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:26:23 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778160821E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9633148223E+01 ( -0.29191E+00/electron)
hartree energy : 0.1398500694E+03 ( 0.42379E+01/electron)
exc-corr energy : -0.1493341392E+02 ( -0.45253E+00/electron)
ion-ion energy : 0.7783431337E+02 ( 0.12972E+02/ion)
kinetic (planewave) : 0.3188281382E+02 ( 0.96615E+00/electron)
V_local (planewave) : -0.3120016440E+03 ( -0.94546E+01/electron)
V_nl (planewave) : 0.9586253105E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2797001388E+03 ( 0.84758E+01/electron)
V_xc. (planewave) : -0.1880070995E+02 ( -0.56972E+00/electron)
Virial Coefficient : -0.1302142348E+01
orbital energies:
-0.1353609E-01 ( -0.368eV)
-0.9209695E-01 ( -2.506eV) -0.8884634E-01 ( -2.418eV)
-0.1023204E+00 ( -2.784eV) -0.9917978E-01 ( -2.699eV)
-0.1115742E+00 ( -3.036eV) -0.1078292E+00 ( -2.934eV)
-0.1211538E+00 ( -3.297eV) -0.1124971E+00 ( -3.061eV)
-0.1222740E+00 ( -3.327eV) -0.1168960E+00 ( -3.181eV)
-0.1530397E+00 ( -4.164eV) -0.1530007E+00 ( -4.163eV)
-0.1533881E+00 ( -4.174eV) -0.1532961E+00 ( -4.171eV)
-0.2297292E+00 ( -6.251eV) -0.2095171E+00 ( -5.701eV)
-0.2483209E+00 ( -6.757eV) -0.2395709E+00 ( -6.519eV)
-0.2557728E+00 ( -6.960eV) -0.2472691E+00 ( -6.729eV)
-0.2882671E+00 ( -7.844eV) -0.2796954E+00 ( -7.611eV)
-0.3631998E+00 ( -9.883eV) -0.3555065E+00 ( -9.674eV)
-0.5592929E+00 ( -15.219eV) -0.5509877E+00 ( -14.993eV)
-0.5785109E+00 ( -15.742eV) -0.5695667E+00 ( -15.499eV)
-0.6277551E+00 ( -17.082eV) -0.6277847E+00 ( -17.083eV)
-0.8533321E+00 ( -23.221eV) -0.8481410E+00 ( -23.079eV)
Total PSPW energy : -0.6778160821E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379882832553591
== Center of Charge ==
spin up ( 0.0350, 0.0638, 0.1088 )
spin down ( 0.0963, -0.0521, 0.1404 )
total ( 0.0647, 0.0076, 0.1241 )
ionic ( 0.0722, -0.0146, 0.1408 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1748, -0.7216, 0.4054 ) au
|mu| = 0.8459 au, 2.1500 Debye
Translation force removed: ( 0.00002 0.00013 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000034 0.000042 0.000112 )
2 Cl ( 0.000133 -0.000315 0.000118 )
3 Cl ( -0.000007 0.000162 -0.000109 )
4 Cl ( -0.000176 0.000104 -0.000367 )
5 O ( 0.000144 0.000076 0.000716 )
6 H ( -0.000081 -0.000007 -0.000149 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.964172E-03
|F|/nion = 0.160695E-03
max|Fatom|= 0.734272E-03 ( 0.038eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223973E+02
main loop : 0.170685E+02
epilogue : 0.357928E+01
total : 0.430451E+02
cputime/step: 0.632167E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.430777E+02 0.159547E+01 100.0 %
i/o time : 0.464430E+01 0.172011E+00 10.8 %
FFTs : 0.436660E+01 0.161726E+00 10.1 %
dot products : 0.592148E+00 0.219314E-01 1.4 %
geodesic : 0.144965E+01 0.536906E-01 3.4 %
ffm_dgemm : 0.164670E+00 0.609888E-02 0.4 %
fmf_dgemm : 0.130089E+01 0.481810E-01 3.0 %
mmm_dgemm : 0.272226E-02 0.100825E-03 0.0 %
m_diagonalize : 0.576829E-02 0.213641E-03 0.0 %
exchange correlation : 0.353104E+01 0.130779E+00 8.2 %
local pseudopotentials : 0.265985E+00 0.985131E-02 0.6 %
non-local pseudopotentials : 0.106510E+01 0.394482E-01 2.5 %
structure factors : 0.488504E-01 0.180928E-02 0.1 %
phase factors : 0.431528E-04 0.159825E-05 0.0 %
masking and packing : 0.156365E+01 0.579129E-01 3.6 %
queue fft : 0.603136E+01 0.223384E+00 14.0 %
queue fft (serial) : 0.240010E+01 0.888924E-01 5.6 %
queue fft (message passing): 0.348008E+01 0.128892E+00 8.1 %
non-local psp FFM : 0.306779E+00 0.113622E-01 0.7 %
non-local psp FMF : 0.653842E+00 0.242164E-01 1.5 %
non-local psp FFM A : 0.167164E-01 0.619124E-03 0.0 %
non-local psp FFM B : 0.249819E+00 0.925257E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:26:27 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -67.78160821 -5.1D-06 0.00072 0.00023 0.00090 0.00186 801.9
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:26:27 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:26:50 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778160960E+02 -0.56439E-06 0.22284E-04
20 -0.6778161086E+02 -0.93947E-07 0.33585E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:27:13 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778161086E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9632231054E+01 ( -0.29189E+00/electron)
hartree energy : 0.1398526395E+03 ( 0.42380E+01/electron)
exc-corr energy : -0.1493323729E+02 ( -0.45252E+00/electron)
ion-ion energy : 0.7783601895E+02 ( 0.12973E+02/ion)
kinetic (planewave) : 0.3188174533E+02 ( 0.96611E+00/electron)
V_local (planewave) : -0.3120054117E+03 ( -0.94547E+01/electron)
V_nl (planewave) : 0.9586634379E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2797052790E+03 ( 0.84759E+01/electron)
V_xc. (planewave) : -0.1880047801E+02 ( -0.56971E+00/electron)
Virial Coefficient : -0.1302123706E+01
orbital energies:
-0.1353452E-01 ( -0.368eV)
-0.9211907E-01 ( -2.507eV) -0.8886874E-01 ( -2.418eV)
-0.1023478E+00 ( -2.785eV) -0.9920726E-01 ( -2.700eV)
-0.1116046E+00 ( -3.037eV) -0.1078587E+00 ( -2.935eV)
-0.1211927E+00 ( -3.298eV) -0.1125094E+00 ( -3.062eV)
-0.1222825E+00 ( -3.328eV) -0.1169377E+00 ( -3.182eV)
-0.1530018E+00 ( -4.163eV) -0.1529628E+00 ( -4.162eV)
-0.1533518E+00 ( -4.173eV) -0.1532594E+00 ( -4.170eV)
-0.2296495E+00 ( -6.249eV) -0.2094300E+00 ( -5.699eV)
-0.2481987E+00 ( -6.754eV) -0.2394644E+00 ( -6.516eV)
-0.2556823E+00 ( -6.958eV) -0.2471713E+00 ( -6.726eV)
-0.2882649E+00 ( -7.844eV) -0.2797032E+00 ( -7.611eV)
-0.3631634E+00 ( -9.882eV) -0.3554577E+00 ( -9.673eV)
-0.5593304E+00 ( -15.220eV) -0.5510263E+00 ( -14.994eV)
-0.5785571E+00 ( -15.743eV) -0.5696125E+00 ( -15.500eV)
-0.6277327E+00 ( -17.082eV) -0.6277623E+00 ( -17.082eV)
-0.8530900E+00 ( -23.214eV) -0.8478958E+00 ( -23.073eV)
Total PSPW energy : -0.6778161086E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75380132727578442
== Center of Charge ==
spin up ( 0.0351, 0.0637, 0.1090 )
spin down ( 0.0963, -0.0521, 0.1406 )
total ( 0.0648, 0.0076, 0.1243 )
ionic ( 0.0723, -0.0146, 0.1409 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1744, -0.7204, 0.4042 ) au
|mu| = 0.8443 au, 2.1458 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224057E+02
main loop : 0.229503E+02
epilogue : 0.362459E+01
total : 0.489806E+02
cputime/step: 0.620279E+00 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.490138E+02 0.132470E+01 100.0 %
i/o time : 0.468063E+01 0.126503E+00 9.5 %
FFTs : 0.582873E+01 0.157533E+00 11.9 %
dot products : 0.737106E+00 0.199218E-01 1.5 %
geodesic : 0.211234E+01 0.570902E-01 4.3 %
ffm_dgemm : 0.238065E+00 0.643418E-02 0.5 %
fmf_dgemm : 0.188711E+01 0.510029E-01 3.9 %
mmm_dgemm : 0.396752E-02 0.107230E-03 0.0 %
m_diagonalize : 0.812983E-02 0.219725E-03 0.0 %
exchange correlation : 0.480017E+01 0.129734E+00 9.8 %
local pseudopotentials : 0.108486E+00 0.293206E-02 0.2 %
non-local pseudopotentials : 0.138076E+01 0.373178E-01 2.8 %
structure factors : 0.310281E-01 0.838598E-03 0.1 %
phase factors : 0.388622E-04 0.105033E-05 0.0 %
masking and packing : 0.210344E+01 0.568497E-01 4.3 %
queue fft : 0.827788E+01 0.223727E+00 16.9 %
queue fft (serial) : 0.328425E+01 0.887635E-01 6.7 %
queue fft (message passing): 0.478941E+01 0.129443E+00 9.8 %
non-local psp FFM : 0.434837E+00 0.117523E-01 0.9 %
non-local psp FMF : 0.892506E+00 0.241218E-01 1.8 %
non-local psp FFM A : 0.245765E-01 0.664230E-03 0.1 %
non-local psp FFM B : 0.344437E+00 0.930911E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:27:16 2021 <<<
Line search:
step= 1.00 grad=-3.5D-06 hess= 8.2D-07 energy= -67.781611 mode=downhill
new step= 2.12 predicted energy= -67.781612
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31139214 0.65411370 0.14316339
2 Cl 17.0000 -0.84125371 0.33557842 -1.79066940
3 Cl 17.0000 0.66699725 -3.05539180 1.04746709
4 Cl 17.0000 0.01751920 2.62412412 0.35798919
5 O 8.0000 0.50345082 -0.07212484 0.62202159
6 H 1.0000 0.54775657 -1.76210533 0.78076104
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.5229646359
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0802699241 -0.0777419987 0.1271617430
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:27:16 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:27:39 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778161123E+02 -0.81566E-06 0.28075E-04
20 -0.6778161343E+02 -0.86860E-07 0.77389E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:28:05 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778161343E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9631172015E+01 ( -0.29185E+00/electron)
hartree energy : 0.1398555362E+03 ( 0.42380E+01/electron)
exc-corr energy : -0.1493303611E+02 ( -0.45252E+00/electron)
ion-ion energy : 0.7783791635E+02 ( 0.12973E+02/ion)
kinetic (planewave) : 0.3188051703E+02 ( 0.96608E+00/electron)
V_local (planewave) : -0.3120095207E+03 ( -0.94548E+01/electron)
V_nl (planewave) : 0.9586973827E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2797110724E+03 ( 0.84761E+01/electron)
V_xc. (planewave) : -0.1880021452E+02 ( -0.56970E+00/electron)
Virial Coefficient : -0.1302102127E+01
orbital energies:
-0.1354111E-01 ( -0.368eV)
-0.9213752E-01 ( -2.507eV) -0.8888796E-01 ( -2.419eV)
-0.1023794E+00 ( -2.786eV) -0.9924054E-01 ( -2.700eV)
-0.1116251E+00 ( -3.037eV) -0.1078785E+00 ( -2.936eV)
-0.1212233E+00 ( -3.299eV) -0.1125195E+00 ( -3.062eV)
-0.1222895E+00 ( -3.328eV) -0.1169725E+00 ( -3.183eV)
-0.1529515E+00 ( -4.162eV) -0.1529123E+00 ( -4.161eV)
-0.1533036E+00 ( -4.172eV) -0.1532107E+00 ( -4.169eV)
-0.2295659E+00 ( -6.247eV) -0.2093372E+00 ( -5.696eV)
-0.2480777E+00 ( -6.751eV) -0.2393572E+00 ( -6.513eV)
-0.2555801E+00 ( -6.955eV) -0.2470609E+00 ( -6.723eV)
-0.2882691E+00 ( -7.844eV) -0.2797165E+00 ( -7.612eV)
-0.3631241E+00 ( -9.881eV) -0.3554016E+00 ( -9.671eV)
-0.5593733E+00 ( -15.221eV) -0.5510728E+00 ( -14.996eV)
-0.5785977E+00 ( -15.745eV) -0.5696525E+00 ( -15.501eV)
-0.6277032E+00 ( -17.081eV) -0.6277328E+00 ( -17.082eV)
-0.8528378E+00 ( -23.207eV) -0.8476387E+00 ( -23.066eV)
Total PSPW energy : -0.6778161343E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75380304350488636
== Center of Charge ==
spin up ( 0.0352, 0.0637, 0.1092 )
spin down ( 0.0965, -0.0522, 0.1407 )
total ( 0.0649, 0.0075, 0.1245 )
ionic ( 0.0724, -0.0147, 0.1411 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1733, -0.7193, 0.4023 ) au
|mu| = 0.8421 au, 2.1404 Debye
Translation force removed: ( -0.00000 0.00007 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000600 -0.000318 0.000359 )
2 Cl ( 0.000159 -0.000269 0.000169 )
3 Cl ( -0.000018 0.000023 -0.000185 )
4 Cl ( -0.000075 -0.000070 -0.000165 )
5 O ( -0.000585 0.000892 0.000144 )
6 H ( -0.000065 0.000300 -0.000133 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.143506E-02
|F|/nion = 0.239176E-03
max|Fatom|= 0.107628E-02 ( 0.055eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223938E+02
main loop : 0.263681E+02
epilogue : 0.367339E+01
total : 0.524353E+02
cputime/step: 0.627812E+00 ( 42 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.524678E+02 0.124923E+01 100.0 %
i/o time : 0.473542E+01 0.112748E+00 9.0 %
FFTs : 0.669494E+01 0.159403E+00 12.8 %
dot products : 0.910415E+00 0.216766E-01 1.7 %
geodesic : 0.239268E+01 0.569685E-01 4.6 %
ffm_dgemm : 0.268161E+00 0.638478E-02 0.5 %
fmf_dgemm : 0.213768E+01 0.508971E-01 4.1 %
mmm_dgemm : 0.444698E-02 0.105881E-03 0.0 %
m_diagonalize : 0.908088E-02 0.216211E-03 0.0 %
exchange correlation : 0.545586E+01 0.129901E+00 10.4 %
local pseudopotentials : 0.265619E+00 0.632426E-02 0.5 %
non-local pseudopotentials : 0.163259E+01 0.388712E-01 3.1 %
structure factors : 0.613361E-01 0.146038E-02 0.1 %
phase factors : 0.379076E-04 0.902561E-06 0.0 %
masking and packing : 0.237721E+01 0.566002E-01 4.5 %
queue fft : 0.941156E+01 0.224085E+00 17.9 %
queue fft (serial) : 0.375076E+01 0.893037E-01 7.1 %
queue fft (message passing): 0.542879E+01 0.129257E+00 10.3 %
non-local psp FFM : 0.490866E+00 0.116873E-01 0.9 %
non-local psp FMF : 0.101651E+01 0.242027E-01 1.9 %
non-local psp FFM A : 0.276113E-01 0.657412E-03 0.1 %
non-local psp FFM B : 0.393388E+00 0.936637E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:28:09 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -67.78161343 -5.2D-06 0.00089 0.00034 0.00203 0.00452 903.4
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:28:09 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:28:31 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778161486E+02 -0.36525E-06 0.10571E-04
20 -0.6778161583E+02 -0.81970E-07 0.39132E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:28:54 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778161583E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9632517063E+01 ( -0.29189E+00/electron)
hartree energy : 0.1398692906E+03 ( 0.42385E+01/electron)
exc-corr energy : -0.1493366221E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7785281437E+02 ( 0.12975E+02/ion)
kinetic (planewave) : 0.3188346402E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3120398209E+03 ( -0.94558E+01/electron)
V_nl (planewave) : 0.9586298267E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2797385812E+03 ( 0.84769E+01/electron)
V_xc. (planewave) : -0.1880103965E+02 ( -0.56973E+00/electron)
Virial Coefficient : -0.1302116390E+01
orbital energies:
-0.1346544E-01 ( -0.366eV)
-0.9209122E-01 ( -2.506eV) -0.8884065E-01 ( -2.417eV)
-0.1023342E+00 ( -2.785eV) -0.9919483E-01 ( -2.699eV)
-0.1116060E+00 ( -3.037eV) -0.1078614E+00 ( -2.935eV)
-0.1212056E+00 ( -3.298eV) -0.1125031E+00 ( -3.061eV)
-0.1222776E+00 ( -3.327eV) -0.1169481E+00 ( -3.182eV)
-0.1529484E+00 ( -4.162eV) -0.1529093E+00 ( -4.161eV)
-0.1533021E+00 ( -4.172eV) -0.1532097E+00 ( -4.169eV)
-0.2296945E+00 ( -6.250eV) -0.2094929E+00 ( -5.701eV)
-0.2482625E+00 ( -6.756eV) -0.2395088E+00 ( -6.517eV)
-0.2557451E+00 ( -6.959eV) -0.2472275E+00 ( -6.727eV)
-0.2882814E+00 ( -7.845eV) -0.2797194E+00 ( -7.612eV)
-0.3631422E+00 ( -9.882eV) -0.3554389E+00 ( -9.672eV)
-0.5593218E+00 ( -15.220eV) -0.5510226E+00 ( -14.994eV)
-0.5785651E+00 ( -15.744eV) -0.5696207E+00 ( -15.500eV)
-0.6276780E+00 ( -17.080eV) -0.6277077E+00 ( -17.081eV)
-0.8532936E+00 ( -23.219eV) -0.8480968E+00 ( -23.078eV)
Total PSPW energy : -0.6778161583E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75380033531157054
== Center of Charge ==
spin up ( 0.0353, 0.0636, 0.1093 )
spin down ( 0.0965, -0.0523, 0.1408 )
total ( 0.0650, 0.0074, 0.1245 )
ionic ( 0.0724, -0.0148, 0.1411 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1738, -0.7196, 0.4031 ) au
|mu| = 0.8429 au, 2.1424 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223975E+02
main loop : 0.223899E+02
epilogue : 0.374967E+01
total : 0.485371E+02
cputime/step: 0.621943E+00 ( 36 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.485708E+02 0.134919E+01 100.0 %
i/o time : 0.480165E+01 0.133379E+00 9.9 %
FFTs : 0.569383E+01 0.158162E+00 11.7 %
dot products : 0.718999E+00 0.199722E-01 1.5 %
geodesic : 0.208277E+01 0.578548E-01 4.3 %
ffm_dgemm : 0.238721E+00 0.663114E-02 0.5 %
fmf_dgemm : 0.185887E+01 0.516354E-01 3.8 %
mmm_dgemm : 0.384092E-02 0.106692E-03 0.0 %
m_diagonalize : 0.826096E-02 0.229471E-03 0.0 %
exchange correlation : 0.468249E+01 0.130069E+00 9.6 %
local pseudopotentials : 0.108521E+00 0.301447E-02 0.2 %
non-local pseudopotentials : 0.134191E+01 0.372753E-01 2.8 %
structure factors : 0.302698E-01 0.840827E-03 0.1 %
phase factors : 0.381460E-04 0.105961E-05 0.0 %
masking and packing : 0.203468E+01 0.565190E-01 4.2 %
queue fft : 0.805952E+01 0.223876E+00 16.6 %
queue fft (serial) : 0.319707E+01 0.888075E-01 6.6 %
queue fft (message passing): 0.466161E+01 0.129489E+00 9.6 %
non-local psp FFM : 0.418800E+00 0.116333E-01 0.9 %
non-local psp FMF : 0.870479E+00 0.241800E-01 1.8 %
non-local psp FFM A : 0.233608E-01 0.648912E-03 0.0 %
non-local psp FFM B : 0.334476E+00 0.929099E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:28:57 2021 <<<
Line search:
step= 1.00 grad=-3.5D-06 hess= 1.1D-06 energy= -67.781616 mode=downhill
new step= 1.64 predicted energy= -67.781616
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31091496 0.65392783 0.14420673
2 Cl 17.0000 -0.84046180 0.33423217 -1.78941443
3 Cl 17.0000 0.66669944 -3.05515953 1.04637948
4 Cl 17.0000 0.01741173 2.62415337 0.35706857
5 O 8.0000 0.50302935 -0.07153413 0.62262166
6 H 1.0000 0.54731423 -1.76142544 0.77987090
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.6017999173
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0908932603 -0.1044815132 0.1221823117
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:28:57 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:29:20 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778161604E+02 -0.17475E-06 0.43797E-05
20 -0.6778161637E+02 -0.91506E-07 0.68443E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:29:39 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778161637E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9633448283E+01 ( -0.29192E+00/electron)
hartree energy : 0.1398780712E+03 ( 0.42387E+01/electron)
exc-corr energy : -0.1493406984E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7786239658E+02 ( 0.12977E+02/ion)
kinetic (planewave) : 0.3188542236E+02 ( 0.96622E+00/electron)
V_local (planewave) : -0.3120593068E+03 ( -0.94563E+01/electron)
V_nl (planewave) : 0.9585870111E+01 ( 0.29048E+00/electron)
V_Coul (planewave) : 0.2797561424E+03 ( 0.84775E+01/electron)
V_xc. (planewave) : -0.1880157639E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302127040E+01
orbital energies:
-0.1341420E-01 ( -0.365eV)
-0.9206368E-01 ( -2.505eV) -0.8881218E-01 ( -2.417eV)
-0.1023062E+00 ( -2.784eV) -0.9916626E-01 ( -2.698eV)
-0.1115961E+00 ( -3.037eV) -0.1078528E+00 ( -2.935eV)
-0.1211960E+00 ( -3.298eV) -0.1124949E+00 ( -3.061eV)
-0.1222728E+00 ( -3.327eV) -0.1169340E+00 ( -3.182eV)
-0.1529506E+00 ( -4.162eV) -0.1529117E+00 ( -4.161eV)
-0.1533054E+00 ( -4.172eV) -0.1532133E+00 ( -4.169eV)
-0.2297785E+00 ( -6.253eV) -0.2095951E+00 ( -5.703eV)
-0.2483821E+00 ( -6.759eV) -0.2396084E+00 ( -6.520eV)
-0.2558512E+00 ( -6.962eV) -0.2473347E+00 ( -6.730eV)
-0.2882926E+00 ( -7.845eV) -0.2797258E+00 ( -7.612eV)
-0.3631578E+00 ( -9.882eV) -0.3554685E+00 ( -9.673eV)
-0.5592895E+00 ( -15.219eV) -0.5509904E+00 ( -14.993eV)
-0.5785450E+00 ( -15.743eV) -0.5696005E+00 ( -15.500eV)
-0.6276667E+00 ( -17.080eV) -0.6276965E+00 ( -17.081eV)
-0.8535846E+00 ( -23.227eV) -0.8483903E+00 ( -23.086eV)
Total PSPW energy : -0.6778161637E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379823853235095
== Center of Charge ==
spin up ( 0.0353, 0.0635, 0.1093 )
spin down ( 0.0965, -0.0524, 0.1408 )
total ( 0.0650, 0.0073, 0.1246 )
ionic ( 0.0725, -0.0149, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1744, -0.7201, 0.4038 ) au
|mu| = 0.8438 au, 2.1445 Debye
Translation force removed: ( 0.00004 0.00002 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000834 0.000778 -0.000543 )
2 Cl ( 0.000092 -0.000263 0.000131 )
3 Cl ( -0.000114 0.000237 -0.000267 )
4 Cl ( -0.000069 -0.000024 -0.000064 )
5 O ( 0.000835 -0.000492 0.000853 )
6 H ( -0.000088 0.000140 -0.000067 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.188166E-02
|F|/nion = 0.313610E-03
max|Fatom|= 0.129152E-02 ( 0.066eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224938E+02
main loop : 0.195292E+02
epilogue : 0.366843E+01
total : 0.456914E+02
cputime/step: 0.629973E+00 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.457240E+02 0.147497E+01 100.0 %
i/o time : 0.472236E+01 0.152334E+00 10.3 %
FFTs : 0.496132E+01 0.160043E+00 10.9 %
dot products : 0.678866E+00 0.218989E-01 1.5 %
geodesic : 0.170181E+01 0.548970E-01 3.7 %
ffm_dgemm : 0.194492E+00 0.627394E-02 0.4 %
fmf_dgemm : 0.152049E+01 0.490482E-01 3.3 %
mmm_dgemm : 0.314641E-02 0.101497E-03 0.0 %
m_diagonalize : 0.674390E-02 0.217545E-03 0.0 %
exchange correlation : 0.402766E+01 0.129924E+00 8.8 %
local pseudopotentials : 0.265224E+00 0.855561E-02 0.6 %
non-local pseudopotentials : 0.121384E+01 0.391561E-01 2.7 %
structure factors : 0.516802E-01 0.166710E-02 0.1 %
phase factors : 0.400543E-04 0.129207E-05 0.0 %
masking and packing : 0.176844E+01 0.570466E-01 3.9 %
queue fft : 0.693123E+01 0.223588E+00 15.2 %
queue fft (serial) : 0.275436E+01 0.888504E-01 6.0 %
queue fft (message passing): 0.400398E+01 0.129161E+00 8.8 %
non-local psp FFM : 0.355358E+00 0.114632E-01 0.8 %
non-local psp FMF : 0.749089E+00 0.241642E-01 1.6 %
non-local psp FFM A : 0.197793E-01 0.638043E-03 0.0 %
non-local psp FFM B : 0.288781E+00 0.931551E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:29:43 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -67.78161637 -2.9D-06 0.00085 0.00044 0.00140 0.00254 997.8
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:29:43 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:30:06 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778161691E+02 -0.84062E-06 0.32366E-04
20 -0.6778161916E+02 -0.92360E-07 0.82075E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:30:31 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778161916E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9630225010E+01 ( -0.29183E+00/electron)
hartree energy : 0.1398771592E+03 ( 0.42387E+01/electron)
exc-corr energy : -0.1493326453E+02 ( -0.45252E+00/electron)
ion-ion energy : 0.7785850647E+02 ( 0.12976E+02/ion)
kinetic (planewave) : 0.3188102514E+02 ( 0.96609E+00/electron)
V_local (planewave) : -0.3120520471E+03 ( -0.94561E+01/electron)
V_nl (planewave) : 0.9587001625E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2797543184E+03 ( 0.84774E+01/electron)
V_xc. (planewave) : -0.1880052312E+02 ( -0.56971E+00/electron)
Virial Coefficient : -0.1302067608E+01
orbital energies:
-0.1340550E-01 ( -0.365eV)
-0.9218256E-01 ( -2.508eV) -0.8893506E-01 ( -2.420eV)
-0.1024431E+00 ( -2.788eV) -0.9930641E-01 ( -2.702eV)
-0.1116600E+00 ( -3.038eV) -0.1079115E+00 ( -2.936eV)
-0.1212718E+00 ( -3.300eV) -0.1125485E+00 ( -3.063eV)
-0.1223110E+00 ( -3.328eV) -0.1170280E+00 ( -3.185eV)
-0.1528298E+00 ( -4.159eV) -0.1527903E+00 ( -4.158eV)
-0.1531839E+00 ( -4.168eV) -0.1530904E+00 ( -4.166eV)
-0.2294818E+00 ( -6.245eV) -0.2092691E+00 ( -5.695eV)
-0.2479912E+00 ( -6.748eV) -0.2392619E+00 ( -6.511eV)
-0.2555164E+00 ( -6.953eV) -0.2469955E+00 ( -6.721eV)
-0.2882678E+00 ( -7.844eV) -0.2797153E+00 ( -7.612eV)
-0.3630772E+00 ( -9.880eV) -0.3553410E+00 ( -9.669eV)
-0.5594896E+00 ( -15.225eV) -0.5511975E+00 ( -14.999eV)
-0.5786970E+00 ( -15.747eV) -0.5697510E+00 ( -15.504eV)
-0.6275771E+00 ( -17.077eV) -0.6276067E+00 ( -17.078eV)
-0.8526472E+00 ( -23.202eV) -0.8474439E+00 ( -23.060eV)
Total PSPW energy : -0.6778161916E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75380163352529728
== Center of Charge ==
spin up ( 0.0354, 0.0632, 0.1095 )
spin down ( 0.0967, -0.0526, 0.1409 )
total ( 0.0651, 0.0070, 0.1247 )
ionic ( 0.0725, -0.0150, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1716, -0.7170, 0.3989 ) au
|mu| = 0.8382 au, 2.1304 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224198E+02
main loop : 0.254589E+02
epilogue : 0.427475E+01
total : 0.521535E+02
cputime/step: 0.620949E+00 ( 41 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.521863E+02 0.127284E+01 100.0 %
i/o time : 0.532798E+01 0.129951E+00 10.2 %
FFTs : 0.647229E+01 0.157861E+00 12.4 %
dot products : 0.814728E+00 0.198714E-01 1.6 %
geodesic : 0.238030E+01 0.580561E-01 4.6 %
ffm_dgemm : 0.268474E+00 0.654814E-02 0.5 %
fmf_dgemm : 0.212106E+01 0.517333E-01 4.1 %
mmm_dgemm : 0.439692E-02 0.107242E-03 0.0 %
m_diagonalize : 0.934934E-02 0.228033E-03 0.0 %
exchange correlation : 0.533143E+01 0.130035E+00 10.2 %
local pseudopotentials : 0.108764E+00 0.265278E-02 0.2 %
non-local pseudopotentials : 0.151698E+01 0.369996E-01 2.9 %
structure factors : 0.336803E-01 0.821471E-03 0.1 %
phase factors : 0.400543E-04 0.976935E-06 0.0 %
masking and packing : 0.230102E+01 0.561225E-01 4.4 %
queue fft : 0.918879E+01 0.224117E+00 17.6 %
queue fft (serial) : 0.364994E+01 0.890228E-01 7.0 %
queue fft (message passing): 0.531029E+01 0.129519E+00 10.2 %
non-local psp FFM : 0.468653E+00 0.114306E-01 0.9 %
non-local psp FMF : 0.988955E+00 0.241208E-01 1.9 %
non-local psp FFM A : 0.269468E-01 0.657240E-03 0.1 %
non-local psp FFM B : 0.379206E+00 0.924892E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:30:35 2021 <<<
Line search:
step= 1.00 grad=-5.9D-06 hess= 3.2D-06 energy= -67.781619 mode=accept
new step= 1.00 predicted energy= -67.781619
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31121822 0.65427744 0.14367247
2 Cl 17.0000 -0.84024464 0.33318767 -1.78872863
3 Cl 17.0000 0.66642302 -3.05467643 1.04527739
4 Cl 17.0000 0.01752758 2.62425276 0.35680385
5 O 8.0000 0.50336831 -0.07168316 0.62389978
6 H 1.0000 0.54722194 -1.76116400 0.77980804
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.6128360031
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0942227890 -0.1171191661 0.1134508403
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:30:35 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:30:58 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778161920E+02 -0.40031E-07 0.19406E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:31:01 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778161920E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9630236553E+01 ( -0.29183E+00/electron)
hartree energy : 0.1398771476E+03 ( 0.42387E+01/electron)
exc-corr energy : -0.1493326409E+02 ( -0.45252E+00/electron)
ion-ion energy : 0.7785850647E+02 ( 0.12976E+02/ion)
kinetic (planewave) : 0.3188102228E+02 ( 0.96609E+00/electron)
V_local (planewave) : -0.3120520311E+03 ( -0.94561E+01/electron)
V_nl (planewave) : 0.9586999609E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2797542952E+03 ( 0.84774E+01/electron)
V_xc. (planewave) : -0.1880052260E+02 ( -0.56971E+00/electron)
Virial Coefficient : -0.1302067997E+01
orbital energies:
-0.1340611E-01 ( -0.365eV)
-0.9218256E-01 ( -2.508eV) -0.8893507E-01 ( -2.420eV)
-0.1024432E+00 ( -2.788eV) -0.9930650E-01 ( -2.702eV)
-0.1116601E+00 ( -3.038eV) -0.1079116E+00 ( -2.936eV)
-0.1212718E+00 ( -3.300eV) -0.1125488E+00 ( -3.063eV)
-0.1223112E+00 ( -3.328eV) -0.1170280E+00 ( -3.185eV)
-0.1528298E+00 ( -4.159eV) -0.1527903E+00 ( -4.158eV)
-0.1531839E+00 ( -4.168eV) -0.1530904E+00 ( -4.166eV)
-0.2294825E+00 ( -6.245eV) -0.2092698E+00 ( -5.695eV)
-0.2479921E+00 ( -6.748eV) -0.2392627E+00 ( -6.511eV)
-0.2555172E+00 ( -6.953eV) -0.2469962E+00 ( -6.721eV)
-0.2882683E+00 ( -7.844eV) -0.2797157E+00 ( -7.612eV)
-0.3630780E+00 ( -9.880eV) -0.3553417E+00 ( -9.669eV)
-0.5594896E+00 ( -15.225eV) -0.5511975E+00 ( -14.999eV)
-0.5786971E+00 ( -15.747eV) -0.5697511E+00 ( -15.504eV)
-0.6275771E+00 ( -17.077eV) -0.6276067E+00 ( -17.078eV)
-0.8526485E+00 ( -23.202eV) -0.8474452E+00 ( -23.060eV)
Total PSPW energy : -0.6778161920E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75380163299709579
== Center of Charge ==
spin up ( 0.0354, 0.0632, 0.1095 )
spin down ( 0.0967, -0.0526, 0.1409 )
total ( 0.0651, 0.0070, 0.1247 )
ionic ( 0.0725, -0.0150, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1715, -0.7170, 0.3989 ) au
|mu| = 0.8382 au, 2.1304 Debye
Translation force removed: ( -0.00001 0.00005 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000697 -0.000478 0.000587 )
2 Cl ( 0.000115 -0.000270 0.000068 )
3 Cl ( -0.000014 -0.000019 -0.000197 )
4 Cl ( -0.000035 -0.000042 -0.000117 )
5 O ( -0.000660 0.001034 0.000114 )
6 H ( -0.000060 0.000391 -0.000141 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.170317E-02
|F|/nion = 0.283862E-03
max|Fatom|= 0.123220E-02 ( 0.063eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223869E+02
main loop : 0.347940E+01
epilogue : 0.369842E+01
total : 0.295647E+02
cputime/step: 0.695880E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.295970E+02 0.591940E+01 100.0 %
i/o time : 0.475125E+01 0.950250E+00 16.1 %
FFTs : 0.896340E+00 0.179268E+00 3.0 %
dot products : 0.157385E+00 0.314771E-01 0.5 %
geodesic : 0.128974E+00 0.257949E-01 0.4 %
ffm_dgemm : 0.174570E-01 0.349140E-02 0.1 %
fmf_dgemm : 0.125556E+00 0.251113E-01 0.4 %
mmm_dgemm : 0.235796E-03 0.471592E-04 0.0 %
m_diagonalize : 0.915051E-03 0.183010E-03 0.0 %
exchange correlation : 0.655990E+00 0.131198E+00 2.2 %
local pseudopotentials : 0.265509E+00 0.531018E-01 0.9 %
non-local pseudopotentials : 0.252750E+00 0.505500E-01 0.9 %
structure factors : 0.309269E-01 0.618538E-02 0.1 %
phase factors : 0.391006E-04 0.782013E-05 0.0 %
masking and packing : 0.369213E+00 0.738426E-01 1.2 %
queue fft : 0.111819E+01 0.223638E+00 3.8 %
queue fft (serial) : 0.445178E+00 0.890357E-01 1.5 %
queue fft (message passing): 0.645434E+00 0.129087E+00 2.2 %
non-local psp FFM : 0.577297E-01 0.115459E-01 0.2 %
non-local psp FMF : 0.122263E+00 0.244526E-01 0.4 %
non-local psp FFM A : 0.310824E-02 0.621649E-03 0.0 %
non-local psp FFM B : 0.456884E-01 0.913768E-02 0.2 %
>>> JOB COMPLETED AT Thu Jul 15 12:31:05 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -67.78161920 -2.8D-06 0.00103 0.00040 0.00105 0.00242 1079.6
ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:31:05 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:31:28 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778162092E+02 -0.30081E-06 0.85877E-05
20 -0.6778162167E+02 -0.90873E-07 0.25575E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:31:49 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778162167E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9631695689E+01 ( -0.29187E+00/electron)
hartree energy : 0.1398865718E+03 ( 0.42390E+01/electron)
exc-corr energy : -0.1493369578E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7786924855E+02 ( 0.12978E+02/ion)
kinetic (planewave) : 0.3188324082E+02 ( 0.96616E+00/electron)
V_local (planewave) : -0.3120733820E+03 ( -0.94568E+01/electron)
V_nl (planewave) : 0.9586394999E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2797731435E+03 ( 0.84780E+01/electron)
V_xc. (planewave) : -0.1880109302E+02 ( -0.56973E+00/electron)
Virial Coefficient : -0.1302092743E+01
orbital energies:
-0.1339352E-01 ( -0.364eV)
-0.9216279E-01 ( -2.508eV) -0.8891498E-01 ( -2.420eV)
-0.1024177E+00 ( -2.787eV) -0.9928084E-01 ( -2.702eV)
-0.1116505E+00 ( -3.038eV) -0.1079046E+00 ( -2.936eV)
-0.1212583E+00 ( -3.300eV) -0.1125540E+00 ( -3.063eV)
-0.1223201E+00 ( -3.329eV) -0.1170084E+00 ( -3.184eV)
-0.1528087E+00 ( -4.158eV) -0.1527693E+00 ( -4.157eV)
-0.1531641E+00 ( -4.168eV) -0.1530711E+00 ( -4.165eV)
-0.2296004E+00 ( -6.248eV) -0.2094234E+00 ( -5.699eV)
-0.2481765E+00 ( -6.753eV) -0.2394095E+00 ( -6.515eV)
-0.2556849E+00 ( -6.958eV) -0.2471629E+00 ( -6.726eV)
-0.2882689E+00 ( -7.844eV) -0.2797006E+00 ( -7.611eV)
-0.3631284E+00 ( -9.881eV) -0.3554089E+00 ( -9.671eV)
-0.5594511E+00 ( -15.224eV) -0.5511610E+00 ( -14.998eV)
-0.5786587E+00 ( -15.746eV) -0.5697143E+00 ( -15.503eV)
-0.6275148E+00 ( -17.076eV) -0.6275445E+00 ( -17.076eV)
-0.8531048E+00 ( -23.214eV) -0.8479031E+00 ( -23.073eV)
Total PSPW energy : -0.6778162167E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379918525153400
== Center of Charge ==
spin up ( 0.0355, 0.0630, 0.1096 )
spin down ( 0.0967, -0.0529, 0.1409 )
total ( 0.0652, 0.0068, 0.1248 )
ionic ( 0.0726, -0.0152, 0.1413 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1719, -0.7167, 0.3995 ) au
|mu| = 0.8384 au, 2.1308 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.224014E+02
main loop : 0.211867E+02
epilogue : 0.362210E+01
total : 0.472101E+02
cputime/step: 0.623137E+00 ( 34 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.472439E+02 0.138953E+01 100.0 %
i/o time : 0.467483E+01 0.137495E+00 9.9 %
FFTs : 0.538874E+01 0.158492E+00 11.4 %
dot products : 0.679629E+00 0.199891E-01 1.4 %
geodesic : 0.195223E+01 0.574186E-01 4.1 %
ffm_dgemm : 0.224398E+00 0.659994E-02 0.5 %
fmf_dgemm : 0.174416E+01 0.512989E-01 3.7 %
mmm_dgemm : 0.360727E-02 0.106096E-03 0.0 %
m_diagonalize : 0.773453E-02 0.227486E-03 0.0 %
exchange correlation : 0.441695E+01 0.129910E+00 9.3 %
local pseudopotentials : 0.108092E+00 0.317919E-02 0.2 %
non-local pseudopotentials : 0.126828E+01 0.373024E-01 2.7 %
structure factors : 0.282897E-01 0.832050E-03 0.1 %
phase factors : 0.390996E-04 0.114999E-05 0.0 %
masking and packing : 0.194815E+01 0.572986E-01 4.1 %
queue fft : 0.765433E+01 0.225127E+00 16.2 %
queue fft (serial) : 0.303908E+01 0.893846E-01 6.4 %
queue fft (message passing): 0.442598E+01 0.130176E+00 9.4 %
non-local psp FFM : 0.398973E+00 0.117345E-01 0.8 %
non-local psp FMF : 0.820585E+00 0.241349E-01 1.7 %
non-local psp FFM A : 0.225528E-01 0.663318E-03 0.0 %
non-local psp FFM B : 0.317053E+00 0.932508E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:31:52 2021 <<<
Line search:
step= 1.00 grad=-3.6D-06 hess= 1.1D-06 energy= -67.781622 mode=downhill
new step= 1.63 predicted energy= -67.781622
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31084999 0.65404413 0.14460331
2 Cl 17.0000 -0.83960034 0.33161449 -1.78781771
3 Cl 17.0000 0.66614209 -3.05449959 1.04421571
4 Cl 17.0000 0.01758972 2.62441415 0.35628577
5 O 8.0000 0.50302541 -0.07115291 0.62438974
6 H 1.0000 0.54677111 -1.76022598 0.77905610
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.6633305180
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1060313563 -0.1496490063 0.1085040710
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:31:52 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:32:15 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778162218E+02 -0.15032E-06 0.33871E-05
20 -0.6778162239E+02 -0.95065E-07 0.28842E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:32:32 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778162239E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9632576951E+01 ( -0.29190E+00/electron)
hartree energy : 0.1398925187E+03 ( 0.42392E+01/electron)
exc-corr energy : -0.1493398547E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7787598381E+02 ( 0.12979E+02/ion)
kinetic (planewave) : 0.3188476199E+02 ( 0.96620E+00/electron)
V_local (planewave) : -0.3120869308E+03 ( -0.94572E+01/electron)
V_nl (planewave) : 0.9586029368E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2797850374E+03 ( 0.84783E+01/electron)
V_xc. (planewave) : -0.1880147492E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302105970E+01
orbital energies:
-0.1337977E-01 ( -0.364eV)
-0.9215090E-01 ( -2.508eV) -0.8890248E-01 ( -2.419eV)
-0.1024015E+00 ( -2.787eV) -0.9926417E-01 ( -2.701eV)
-0.1116446E+00 ( -3.038eV) -0.1079002E+00 ( -2.936eV)
-0.1212499E+00 ( -3.299eV) -0.1125557E+00 ( -3.063eV)
-0.1223251E+00 ( -3.329eV) -0.1169960E+00 ( -3.184eV)
-0.1528001E+00 ( -4.158eV) -0.1527608E+00 ( -4.157eV)
-0.1531564E+00 ( -4.168eV) -0.1530637E+00 ( -4.165eV)
-0.2296701E+00 ( -6.250eV) -0.2095156E+00 ( -5.701eV)
-0.2482868E+00 ( -6.756eV) -0.2394985E+00 ( -6.517eV)
-0.2557835E+00 ( -6.960eV) -0.2472609E+00 ( -6.728eV)
-0.2882714E+00 ( -7.844eV) -0.2796948E+00 ( -7.611eV)
-0.3631588E+00 ( -9.882eV) -0.3554515E+00 ( -9.672eV)
-0.5594279E+00 ( -15.223eV) -0.5511379E+00 ( -14.997eV)
-0.5786351E+00 ( -15.746eV) -0.5696908E+00 ( -15.502eV)
-0.6274813E+00 ( -17.075eV) -0.6275110E+00 ( -17.076eV)
-0.8533746E+00 ( -23.222eV) -0.8481751E+00 ( -23.080eV)
Total PSPW energy : -0.6778162239E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379731316172460
== Center of Charge ==
spin up ( 0.0356, 0.0629, 0.1096 )
spin down ( 0.0967, -0.0530, 0.1409 )
total ( 0.0652, 0.0067, 0.1248 )
ionic ( 0.0727, -0.0154, 0.1413 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1724, -0.7170, 0.3999 ) au
|mu| = 0.8389 au, 2.1321 Debye
Translation force removed: ( 0.00003 0.00004 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000596 0.000532 -0.000312 )
2 Cl ( 0.000069 -0.000224 0.000030 )
3 Cl ( -0.000098 0.000222 -0.000250 )
4 Cl ( -0.000039 -0.000054 -0.000037 )
5 O ( 0.000603 -0.000289 0.000805 )
6 H ( -0.000065 0.000092 -0.000071 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.142507E-02
|F|/nion = 0.237512E-03
max|Fatom|= 0.104641E-02 ( 0.054eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223453E+02
main loop : 0.177327E+02
epilogue : 0.373680E+01
total : 0.438148E+02
cputime/step: 0.633309E+00 ( 28 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.438484E+02 0.156601E+01 100.0 %
i/o time : 0.479751E+01 0.171340E+00 10.9 %
FFTs : 0.449496E+01 0.160534E+00 10.3 %
dot products : 0.622722E+00 0.222401E-01 1.4 %
geodesic : 0.155620E+01 0.555784E-01 3.5 %
ffm_dgemm : 0.180158E+00 0.643422E-02 0.4 %
fmf_dgemm : 0.138998E+01 0.496422E-01 3.2 %
mmm_dgemm : 0.285697E-02 0.102035E-03 0.0 %
m_diagonalize : 0.631594E-02 0.225569E-03 0.0 %
exchange correlation : 0.363714E+01 0.129898E+00 8.3 %
local pseudopotentials : 0.266259E+00 0.950924E-02 0.6 %
non-local pseudopotentials : 0.110475E+01 0.394554E-01 2.5 %
structure factors : 0.498947E-01 0.178195E-02 0.1 %
phase factors : 0.379086E-04 0.135388E-05 0.0 %
masking and packing : 0.163052E+01 0.582328E-01 3.7 %
queue fft : 0.625505E+01 0.223395E+00 14.3 %
queue fft (serial) : 0.250542E+01 0.894793E-01 5.7 %
queue fft (message passing): 0.359571E+01 0.128418E+00 8.2 %
non-local psp FFM : 0.319358E+00 0.114056E-01 0.7 %
non-local psp FMF : 0.679874E+00 0.242812E-01 1.6 %
non-local psp FFM A : 0.180463E-01 0.644509E-03 0.0 %
non-local psp FFM B : 0.261616E+00 0.934342E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:32:36 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -67.78162239 -3.2D-06 0.00081 0.00034 0.00131 0.00297 1170.8
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:32:36 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:32:59 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778162335E+02 -0.60686E-06 0.22394E-04
20 -0.6778162490E+02 -0.88632E-07 0.53008E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:33:23 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778162490E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9630568407E+01 ( -0.29184E+00/electron)
hartree energy : 0.1398918705E+03 ( 0.42391E+01/electron)
exc-corr energy : -0.1493346689E+02 ( -0.45253E+00/electron)
ion-ion energy : 0.7787348682E+02 ( 0.12979E+02/ion)
kinetic (planewave) : 0.3188195157E+02 ( 0.96612E+00/electron)
V_local (planewave) : -0.3120822339E+03 ( -0.94570E+01/electron)
V_nl (planewave) : 0.9586766953E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2797837410E+03 ( 0.84783E+01/electron)
V_xc. (planewave) : -0.1880079406E+02 ( -0.56972E+00/electron)
Virial Coefficient : -0.1302069602E+01
orbital energies:
-0.1339190E-01 ( -0.364eV)
-0.9222384E-01 ( -2.510eV) -0.8897752E-01 ( -2.421eV)
-0.1024819E+00 ( -2.789eV) -0.9934641E-01 ( -2.703eV)
-0.1116778E+00 ( -3.039eV) -0.1079303E+00 ( -2.937eV)
-0.1212854E+00 ( -3.300eV) -0.1125884E+00 ( -3.064eV)
-0.1223497E+00 ( -3.329eV) -0.1170425E+00 ( -3.185eV)
-0.1527277E+00 ( -4.156eV) -0.1526880E+00 ( -4.155eV)
-0.1530840E+00 ( -4.166eV) -0.1529903E+00 ( -4.163eV)
-0.2294898E+00 ( -6.245eV) -0.2093158E+00 ( -5.696eV)
-0.2480360E+00 ( -6.749eV) -0.2392763E+00 ( -6.511eV)
-0.2555766E+00 ( -6.955eV) -0.2470503E+00 ( -6.723eV)
-0.2882625E+00 ( -7.844eV) -0.2796976E+00 ( -7.611eV)
-0.3631198E+00 ( -9.881eV) -0.3553854E+00 ( -9.671eV)
-0.5595370E+00 ( -15.226eV) -0.5512497E+00 ( -15.000eV)
-0.5787115E+00 ( -15.748eV) -0.5697658E+00 ( -15.504eV)
-0.6274450E+00 ( -17.074eV) -0.6274747E+00 ( -17.075eV)
-0.8527963E+00 ( -23.206eV) -0.8475924E+00 ( -23.064eV)
Total PSPW energy : -0.6778162490E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379921557381913
== Center of Charge ==
spin up ( 0.0356, 0.0627, 0.1097 )
spin down ( 0.0968, -0.0532, 0.1410 )
total ( 0.0653, 0.0065, 0.1248 )
ionic ( 0.0727, -0.0155, 0.1413 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1707, -0.7151, 0.3972 ) au
|mu| = 0.8356 au, 2.1238 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223514E+02
main loop : 0.242034E+02
epilogue : 0.444388E+01
total : 0.509987E+02
cputime/step: 0.620601E+00 ( 39 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.510321E+02 0.130851E+01 100.0 %
i/o time : 0.549479E+01 0.140892E+00 10.8 %
FFTs : 0.615369E+01 0.157787E+00 12.1 %
dot products : 0.765285E+00 0.196227E-01 1.5 %
geodesic : 0.225227E+01 0.577506E-01 4.4 %
ffm_dgemm : 0.252945E+00 0.648577E-02 0.5 %
fmf_dgemm : 0.201194E+01 0.515883E-01 3.9 %
mmm_dgemm : 0.411749E-02 0.105577E-03 0.0 %
m_diagonalize : 0.874352E-02 0.224193E-03 0.0 %
exchange correlation : 0.507773E+01 0.130198E+00 10.0 %
local pseudopotentials : 0.108991E+00 0.279464E-02 0.2 %
non-local pseudopotentials : 0.145285E+01 0.372526E-01 2.8 %
structure factors : 0.330037E-01 0.846248E-03 0.1 %
phase factors : 0.410080E-04 0.105149E-05 0.0 %
masking and packing : 0.223363E+01 0.572725E-01 4.4 %
queue fft : 0.870923E+01 0.223313E+00 17.1 %
queue fft (serial) : 0.348168E+01 0.892738E-01 6.8 %
queue fft (message passing): 0.501052E+01 0.128475E+00 9.8 %
non-local psp FFM : 0.449569E+00 0.115274E-01 0.9 %
non-local psp FMF : 0.946171E+00 0.242608E-01 1.9 %
non-local psp FFM A : 0.258928E-01 0.663918E-03 0.1 %
non-local psp FFM B : 0.363145E+00 0.931142E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:33:27 2021 <<<
Line search:
step= 1.00 grad=-3.7D-06 hess= 1.2D-06 energy= -67.781625 mode=downhill
new step= 1.58 predicted energy= -67.781625
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31110841 0.65437578 0.14427664
2 Cl 17.0000 -0.83939430 0.33006241 -1.78722953
3 Cl 17.0000 0.66574265 -3.05372093 1.04261457
4 Cl 17.0000 0.01783260 2.62453770 0.35594128
5 O 8.0000 0.50332721 -0.07124213 0.62612917
6 H 1.0000 0.54667825 -1.75981855 0.77900078
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.6735600789
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1090781177 -0.1673447563 0.0873836881
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:33:27 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:33:53 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778162472E+02 -0.20926E-06 0.76594E-05
20 -0.6778162519E+02 -0.82822E-07 0.10493E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:34:13 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778162519E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629596403E+01 ( -0.29181E+00/electron)
hartree energy : 0.1398912913E+03 ( 0.42391E+01/electron)
exc-corr energy : -0.1493316295E+02 ( -0.45252E+00/electron)
ion-ion energy : 0.7787202957E+02 ( 0.12979E+02/ion)
kinetic (planewave) : 0.3188026805E+02 ( 0.96607E+00/electron)
V_local (planewave) : -0.3120792217E+03 ( -0.94569E+01/electron)
V_nl (planewave) : 0.9587170506E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2797825826E+03 ( 0.84783E+01/electron)
V_xc. (planewave) : -0.1880039591E+02 ( -0.56971E+00/electron)
Virial Coefficient : -0.1302055064E+01
orbital energies:
-0.1341100E-01 ( -0.365eV)
-0.9226981E-01 ( -2.511eV) -0.8902508E-01 ( -2.423eV)
-0.1025315E+00 ( -2.790eV) -0.9939706E-01 ( -2.705eV)
-0.1117039E+00 ( -3.040eV) -0.1079546E+00 ( -2.938eV)
-0.1213120E+00 ( -3.301eV) -0.1126134E+00 ( -3.064eV)
-0.1223687E+00 ( -3.330eV) -0.1170758E+00 ( -3.186eV)
-0.1526834E+00 ( -4.155eV) -0.1526435E+00 ( -4.154eV)
-0.1530397E+00 ( -4.164eV) -0.1529455E+00 ( -4.162eV)
-0.2293926E+00 ( -6.242eV) -0.2092074E+00 ( -5.693eV)
-0.2479014E+00 ( -6.746eV) -0.2391558E+00 ( -6.508eV)
-0.2554707E+00 ( -6.952eV) -0.2469415E+00 ( -6.720eV)
-0.2882641E+00 ( -7.844eV) -0.2797040E+00 ( -7.611eV)
-0.3631073E+00 ( -9.881eV) -0.3553550E+00 ( -9.670eV)
-0.5596032E+00 ( -15.228eV) -0.5513185E+00 ( -15.002eV)
-0.5787650E+00 ( -15.749eV) -0.5698198E+00 ( -15.506eV)
-0.6274207E+00 ( -17.073eV) -0.6274502E+00 ( -17.074eV)
-0.8524759E+00 ( -23.197eV) -0.8472682E+00 ( -23.056eV)
Total PSPW energy : -0.6778162519E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75380052714573154
== Center of Charge ==
spin up ( 0.0357, 0.0626, 0.1097 )
spin down ( 0.0969, -0.0533, 0.1410 )
total ( 0.0654, 0.0064, 0.1249 )
ionic ( 0.0727, -0.0156, 0.1413 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1697, -0.7139, 0.3954 ) au
|mu| = 0.8335 au, 2.1185 Debye
Translation force removed: ( -0.00002 0.00003 -0.00007)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000943 -0.000735 0.000821 )
2 Cl ( 0.000141 -0.000284 0.000160 )
3 Cl ( -0.000027 -0.000014 -0.000226 )
4 Cl ( -0.000010 -0.000030 -0.000095 )
5 O ( -0.000927 0.001209 -0.000250 )
6 H ( -0.000053 0.000465 -0.000105 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.221492E-02
|F|/nion = 0.369153E-03
max|Fatom|= 0.154383E-02 ( 0.079eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.250409E+02
main loop : 0.208076E+02
epilogue : 0.394667E+01
total : 0.497952E+02
cputime/step: 0.630533E+00 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.498281E+02 0.150994E+01 100.0 %
i/o time : 0.638392E+01 0.193452E+00 12.8 %
FFTs : 0.526110E+01 0.159427E+00 10.6 %
dot products : 0.747291E+00 0.226452E-01 1.5 %
geodesic : 0.185272E+01 0.561429E-01 3.7 %
ffm_dgemm : 0.210320E+00 0.637335E-02 0.4 %
fmf_dgemm : 0.166179E+01 0.503572E-01 3.3 %
mmm_dgemm : 0.342560E-02 0.103806E-03 0.0 %
m_diagonalize : 0.719022E-02 0.217886E-03 0.0 %
exchange correlation : 0.427987E+01 0.129693E+00 8.6 %
local pseudopotentials : 0.263943E+00 0.799827E-02 0.5 %
non-local pseudopotentials : 0.129583E+01 0.392676E-01 2.6 %
structure factors : 0.533026E-01 0.161523E-02 0.1 %
phase factors : 0.810613E-04 0.245640E-05 0.0 %
masking and packing : 0.189752E+01 0.575005E-01 3.8 %
queue fft : 0.738992E+01 0.223937E+00 14.8 %
queue fft (serial) : 0.294272E+01 0.891733E-01 5.9 %
queue fft (message passing): 0.426534E+01 0.129253E+00 8.6 %
non-local psp FFM : 0.382404E+00 0.115880E-01 0.8 %
non-local psp FMF : 0.801075E+00 0.242750E-01 1.6 %
non-local psp FFM A : 0.216216E-01 0.655199E-03 0.0 %
non-local psp FFM B : 0.309197E+00 0.936962E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:34:17 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -67.78162519 -2.8D-06 0.00121 0.00052 0.00140 0.00329 1271.8
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:34:17 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:34:40 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778162655E+02 -0.41211E-06 0.11848E-04
20 -0.6778162766E+02 -0.86299E-07 0.54112E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:35:02 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778162766E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9631333352E+01 ( -0.29186E+00/electron)
hartree energy : 0.1399075072E+03 ( 0.42396E+01/electron)
exc-corr energy : -0.1493389903E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7788974499E+02 ( 0.12982E+02/ion)
kinetic (planewave) : 0.3188382479E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3121151376E+03 ( -0.94580E+01/electron)
V_nl (planewave) : 0.9586331916E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2798150144E+03 ( 0.84792E+01/electron)
V_xc. (planewave) : -0.1880136695E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302075846E+01
orbital energies:
-0.1336070E-01 ( -0.364eV)
-0.9222943E-01 ( -2.510eV) -0.8898408E-01 ( -2.421eV)
-0.1024826E+00 ( -2.789eV) -0.9934748E-01 ( -2.703eV)
-0.1116728E+00 ( -3.039eV) -0.1079273E+00 ( -2.937eV)
-0.1212807E+00 ( -3.300eV) -0.1125964E+00 ( -3.064eV)
-0.1223570E+00 ( -3.330eV) -0.1170357E+00 ( -3.185eV)
-0.1526693E+00 ( -4.154eV) -0.1526294E+00 ( -4.153eV)
-0.1530261E+00 ( -4.164eV) -0.1529326E+00 ( -4.162eV)
-0.2295386E+00 ( -6.246eV) -0.2093981E+00 ( -5.698eV)
-0.2481593E+00 ( -6.753eV) -0.2393649E+00 ( -6.514eV)
-0.2556705E+00 ( -6.957eV) -0.2471433E+00 ( -6.725eV)
-0.2882674E+00 ( -7.844eV) -0.2796833E+00 ( -7.611eV)
-0.3631544E+00 ( -9.882eV) -0.3554289E+00 ( -9.672eV)
-0.5595547E+00 ( -15.226eV) -0.5512720E+00 ( -15.001eV)
-0.5787015E+00 ( -15.747eV) -0.5697560E+00 ( -15.504eV)
-0.6273680E+00 ( -17.072eV) -0.6273977E+00 ( -17.072eV)
-0.8530735E+00 ( -23.213eV) -0.8478698E+00 ( -23.072eV)
Total PSPW energy : -0.6778162766E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379722251308223
== Center of Charge ==
spin up ( 0.0358, 0.0623, 0.1096 )
spin down ( 0.0969, -0.0535, 0.1409 )
total ( 0.0654, 0.0062, 0.1248 )
ionic ( 0.0728, -0.0158, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1703, -0.7140, 0.3967 ) au
|mu| = 0.8344 au, 2.1207 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223547E+02
main loop : 0.229835E+02
epilogue : 0.423607E+01
total : 0.495743E+02
cputime/step: 0.638431E+00 ( 36 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.496078E+02 0.137799E+01 100.0 %
i/o time : 0.529021E+01 0.146950E+00 10.7 %
FFTs : 0.568727E+01 0.157980E+00 11.5 %
dot products : 0.930531E+00 0.258481E-01 1.9 %
geodesic : 0.225168E+01 0.625466E-01 4.5 %
ffm_dgemm : 0.312871E+00 0.869086E-02 0.6 %
fmf_dgemm : 0.191349E+01 0.531525E-01 3.9 %
mmm_dgemm : 0.386930E-02 0.107480E-03 0.0 %
m_diagonalize : 0.828122E-02 0.230034E-03 0.0 %
exchange correlation : 0.466966E+01 0.129713E+00 9.4 %
local pseudopotentials : 0.109173E+00 0.303258E-02 0.2 %
non-local pseudopotentials : 0.134297E+01 0.373046E-01 2.7 %
structure factors : 0.299703E-01 0.832508E-03 0.1 %
phase factors : 0.388622E-04 0.107951E-05 0.0 %
masking and packing : 0.214418E+01 0.595605E-01 4.3 %
queue fft : 0.837567E+01 0.232657E+00 16.9 %
queue fft (serial) : 0.320337E+01 0.889824E-01 6.5 %
queue fft (message passing): 0.497444E+01 0.138179E+00 10.0 %
non-local psp FFM : 0.421031E+00 0.116953E-01 0.8 %
non-local psp FMF : 0.870436E+00 0.241788E-01 1.8 %
non-local psp FFM A : 0.238486E-01 0.662462E-03 0.0 %
non-local psp FFM B : 0.336666E+00 0.935184E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:35:07 2021 <<<
Line search:
step= 1.00 grad=-5.1D-06 hess= 2.6D-06 energy= -67.781628 mode=accept
new step= 1.00 predicted energy= -67.781628
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31087388 0.65418163 0.14485738
2 Cl 17.0000 -0.83880240 0.32887682 -1.78635295
3 Cl 17.0000 0.66545753 -3.05356978 1.04173393
4 Cl 17.0000 0.01782477 2.62469151 0.35574401
5 O 8.0000 0.50308709 -0.07091644 0.62588173
6 H 1.0000 0.54638488 -1.75906947 0.77886880
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.7261420815
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1171568654 -0.1914968694 0.0835105320
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:35:07 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:35:29 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778162770E+02 -0.36721E-07 0.11683E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:35:32 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778162770E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9631330090E+01 ( -0.29186E+00/electron)
hartree energy : 0.1399075108E+03 ( 0.42396E+01/electron)
exc-corr energy : -0.1493390023E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7788974499E+02 ( 0.12982E+02/ion)
kinetic (planewave) : 0.3188383409E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3121151486E+03 ( -0.94580E+01/electron)
V_nl (planewave) : 0.9586331249E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2798150217E+03 ( 0.84792E+01/electron)
V_xc. (planewave) : -0.1880136848E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302075656E+01
orbital energies:
-0.1336029E-01 ( -0.364eV)
-0.9222930E-01 ( -2.510eV) -0.8898394E-01 ( -2.421eV)
-0.1024825E+00 ( -2.789eV) -0.9934737E-01 ( -2.703eV)
-0.1116726E+00 ( -3.039eV) -0.1079271E+00 ( -2.937eV)
-0.1212805E+00 ( -3.300eV) -0.1125963E+00 ( -3.064eV)
-0.1223569E+00 ( -3.330eV) -0.1170355E+00 ( -3.185eV)
-0.1526695E+00 ( -4.154eV) -0.1526297E+00 ( -4.153eV)
-0.1530264E+00 ( -4.164eV) -0.1529328E+00 ( -4.162eV)
-0.2295385E+00 ( -6.246eV) -0.2093980E+00 ( -5.698eV)
-0.2481590E+00 ( -6.753eV) -0.2393647E+00 ( -6.513eV)
-0.2556701E+00 ( -6.957eV) -0.2471429E+00 ( -6.725eV)
-0.2882675E+00 ( -7.844eV) -0.2796835E+00 ( -7.611eV)
-0.3631546E+00 ( -9.882eV) -0.3554291E+00 ( -9.672eV)
-0.5595545E+00 ( -15.226eV) -0.5512718E+00 ( -15.001eV)
-0.5787012E+00 ( -15.747eV) -0.5697557E+00 ( -15.504eV)
-0.6273685E+00 ( -17.072eV) -0.6273981E+00 ( -17.073eV)
-0.8530726E+00 ( -23.213eV) -0.8478690E+00 ( -23.072eV)
Total PSPW energy : -0.6778162770E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379720252690774
== Center of Charge ==
spin up ( 0.0358, 0.0623, 0.1096 )
spin down ( 0.0969, -0.0535, 0.1409 )
total ( 0.0654, 0.0062, 0.1248 )
ionic ( 0.0728, -0.0158, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1703, -0.7140, 0.3967 ) au
|mu| = 0.8344 au, 2.1207 Debye
Translation force removed: ( 0.00002 0.00003 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000134 0.000191 0.000007 )
2 Cl ( 0.000073 -0.000135 -0.000043 )
3 Cl ( -0.000041 0.000020 -0.000177 )
4 Cl ( -0.000083 -0.000067 -0.000165 )
5 O ( 0.000222 0.000220 0.000855 )
6 H ( -0.000063 0.000283 -0.000152 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.104236E-02
|F|/nion = 0.173726E-03
max|Fatom|= 0.909749E-03 ( 0.047eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223446E+02
main loop : 0.348344E+01
epilogue : 0.364516E+01
total : 0.294732E+02
cputime/step: 0.696688E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.295052E+02 0.590103E+01 100.0 %
i/o time : 0.470084E+01 0.940168E+00 15.9 %
FFTs : 0.893075E+00 0.178615E+00 3.0 %
dot products : 0.156055E+00 0.312111E-01 0.5 %
geodesic : 0.129976E+00 0.259952E-01 0.4 %
ffm_dgemm : 0.179529E-01 0.359058E-02 0.1 %
fmf_dgemm : 0.126299E+00 0.252598E-01 0.4 %
mmm_dgemm : 0.246048E-03 0.492096E-04 0.0 %
m_diagonalize : 0.913142E-03 0.182628E-03 0.0 %
exchange correlation : 0.650420E+00 0.130084E+00 2.2 %
local pseudopotentials : 0.264911E+00 0.529822E-01 0.9 %
non-local pseudopotentials : 0.251630E+00 0.503260E-01 0.9 %
structure factors : 0.311811E-01 0.623621E-02 0.1 %
phase factors : 0.398159E-04 0.796318E-05 0.0 %
masking and packing : 0.363518E+00 0.727036E-01 1.2 %
queue fft : 0.112058E+01 0.224117E+00 3.8 %
queue fft (serial) : 0.444073E+00 0.888147E-01 1.5 %
queue fft (message passing): 0.648363E+00 0.129673E+00 2.2 %
non-local psp FFM : 0.574617E-01 0.114923E-01 0.2 %
non-local psp FMF : 0.122026E+00 0.244052E-01 0.4 %
non-local psp FFM A : 0.324962E-02 0.649924E-03 0.0 %
non-local psp FFM B : 0.470030E-01 0.940061E-02 0.2 %
>>> JOB COMPLETED AT Thu Jul 15 12:35:36 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -67.78162770 -2.5D-06 0.00085 0.00025 0.00097 0.00224 1350.9
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:35:36 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:35:59 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778162891E+02 -0.27574E-06 0.10029E-04
20 -0.6778162947E+02 -0.95075E-07 0.10839E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:36:19 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778162947E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9630760940E+01 ( -0.29184E+00/electron)
hartree energy : 0.1399088785E+03 ( 0.42397E+01/electron)
exc-corr energy : -0.1493363115E+02 ( -0.45253E+00/electron)
ion-ion energy : 0.7789062012E+02 ( 0.12982E+02/ion)
kinetic (planewave) : 0.3188259457E+02 ( 0.96614E+00/electron)
V_local (planewave) : -0.3121167113E+03 ( -0.94581E+01/electron)
V_nl (planewave) : 0.9586619852E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2798177569E+03 ( 0.84793E+01/electron)
V_xc. (planewave) : -0.1880102096E+02 ( -0.56973E+00/electron)
Virial Coefficient : -0.1302069548E+01
orbital energies:
-0.1336433E-01 ( -0.364eV)
-0.9227038E-01 ( -2.511eV) -0.8902559E-01 ( -2.423eV)
-0.1025293E+00 ( -2.790eV) -0.9939499E-01 ( -2.705eV)
-0.1117064E+00 ( -3.040eV) -0.1079598E+00 ( -2.938eV)
-0.1213183E+00 ( -3.301eV) -0.1126367E+00 ( -3.065eV)
-0.1223935E+00 ( -3.331eV) -0.1170769E+00 ( -3.186eV)
-0.1526056E+00 ( -4.153eV) -0.1525656E+00 ( -4.152eV)
-0.1529630E+00 ( -4.162eV) -0.1528692E+00 ( -4.160eV)
-0.2294671E+00 ( -6.244eV) -0.2093448E+00 ( -5.697eV)
-0.2480773E+00 ( -6.751eV) -0.2392830E+00 ( -6.511eV)
-0.2556296E+00 ( -6.956eV) -0.2470982E+00 ( -6.724eV)
-0.2882454E+00 ( -7.844eV) -0.2796574E+00 ( -7.610eV)
-0.3631779E+00 ( -9.883eV) -0.3554424E+00 ( -9.672eV)
-0.5596146E+00 ( -15.228eV) -0.5513335E+00 ( -15.003eV)
-0.5787624E+00 ( -15.749eV) -0.5698165E+00 ( -15.506eV)
-0.6272617E+00 ( -17.069eV) -0.6272912E+00 ( -17.070eV)
-0.8528918E+00 ( -23.209eV) -0.8476867E+00 ( -23.067eV)
Total PSPW energy : -0.6778162947E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379668883535089
== Center of Charge ==
spin up ( 0.0358, 0.0621, 0.1098 )
spin down ( 0.0970, -0.0537, 0.1410 )
total ( 0.0655, 0.0060, 0.1249 )
ionic ( 0.0729, -0.0160, 0.1413 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1696, -0.7128, 0.3952 ) au
|mu| = 0.8325 au, 2.1160 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.225754E+02
main loop : 0.204774E+02
epilogue : 0.369254E+01
total : 0.467453E+02
cputime/step: 0.620528E+00 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.467781E+02 0.141752E+01 100.0 %
i/o time : 0.473829E+01 0.143585E+00 10.1 %
FFTs : 0.531315E+01 0.161004E+00 11.4 %
dot products : 0.647828E+00 0.196311E-01 1.4 %
geodesic : 0.184763E+01 0.559889E-01 3.9 %
ffm_dgemm : 0.212930E+00 0.645243E-02 0.5 %
fmf_dgemm : 0.164962E+01 0.499884E-01 3.5 %
mmm_dgemm : 0.343323E-02 0.104037E-03 0.0 %
m_diagonalize : 0.729584E-02 0.221086E-03 0.0 %
exchange correlation : 0.430525E+01 0.130462E+00 9.2 %
local pseudopotentials : 0.108270E+00 0.328091E-02 0.2 %
non-local pseudopotentials : 0.122480E+01 0.371153E-01 2.6 %
structure factors : 0.278035E-01 0.842531E-03 0.1 %
phase factors : 0.379076E-04 0.114871E-05 0.0 %
masking and packing : 0.170367E+01 0.516262E-01 3.6 %
queue fft : 0.737243E+01 0.223407E+00 15.8 %
queue fft (serial) : 0.287688E+01 0.871781E-01 6.2 %
queue fft (message passing): 0.431652E+01 0.130804E+00 9.2 %
non-local psp FFM : 0.377171E+00 0.114294E-01 0.8 %
non-local psp FMF : 0.800082E+00 0.242449E-01 1.7 %
non-local psp FFM A : 0.218302E-01 0.661521E-03 0.0 %
non-local psp FFM B : 0.307498E+00 0.931813E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:36:23 2021 <<<
Line search:
step= 1.00 grad=-2.2D-06 hess= 3.8D-07 energy= -67.781629 mode=downhill
new step= 2.81 predicted energy= -67.781631
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31093626 0.65436852 0.14511068
2 Cl 17.0000 -0.83827500 0.32716402 -1.78526901
3 Cl 17.0000 0.66507422 -3.05336461 1.04024154
4 Cl 17.0000 0.01795366 2.62450550 0.35481126
5 O 8.0000 0.50327393 -0.07073481 0.62805136
6 H 1.0000 0.54598745 -1.75774435 0.77778709
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.7568869131
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1272925099 -0.2385366980 0.0740515463
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:36:23 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:36:46 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778162960E+02 -0.92271E-06 0.33120E-04
20 -0.6778163201E+02 -0.96081E-07 0.80916E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:37:11 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778163201E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629376972E+01 ( -0.29180E+00/electron)
hartree energy : 0.1399116972E+03 ( 0.42397E+01/electron)
exc-corr energy : -0.1493314791E+02 ( -0.45252E+00/electron)
ion-ion energy : 0.7789219338E+02 ( 0.12982E+02/ion)
kinetic (planewave) : 0.3188029564E+02 ( 0.96607E+00/electron)
V_local (planewave) : -0.3121198206E+03 ( -0.94582E+01/electron)
V_nl (planewave) : 0.9587150285E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2798233944E+03 ( 0.84795E+01/electron)
V_xc. (planewave) : -0.1880039669E+02 ( -0.56971E+00/electron)
Virial Coefficient : -0.1302047920E+01
orbital energies:
-0.1337537E-01 ( -0.364eV)
-0.9235230E-01 ( -2.513eV) -0.8910931E-01 ( -2.425eV)
-0.1026220E+00 ( -2.793eV) -0.9948947E-01 ( -2.707eV)
-0.1117761E+00 ( -3.042eV) -0.1080269E+00 ( -2.940eV)
-0.1213942E+00 ( -3.303eV) -0.1127064E+00 ( -3.067eV)
-0.1224557E+00 ( -3.332eV) -0.1171620E+00 ( -3.188eV)
-0.1524509E+00 ( -4.148eV) -0.1524106E+00 ( -4.147eV)
-0.1528094E+00 ( -4.158eV) -0.1527150E+00 ( -4.156eV)
-0.2293125E+00 ( -6.240eV) -0.2092242E+00 ( -5.693eV)
-0.2479157E+00 ( -6.746eV) -0.2391182E+00 ( -6.507eV)
-0.2555473E+00 ( -6.954eV) -0.2470089E+00 ( -6.722eV)
-0.2881795E+00 ( -7.842eV) -0.2795785E+00 ( -7.608eV)
-0.3631906E+00 ( -9.883eV) -0.3554310E+00 ( -9.672eV)
-0.5597348E+00 ( -15.231eV) -0.5514578E+00 ( -15.006eV)
-0.5788850E+00 ( -15.752eV) -0.5699405E+00 ( -15.509eV)
-0.6270290E+00 ( -17.062eV) -0.6270585E+00 ( -17.063eV)
-0.8525598E+00 ( -23.200eV) -0.8473493E+00 ( -23.058eV)
Total PSPW energy : -0.6778163201E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379745551957100
== Center of Charge ==
spin up ( 0.0360, 0.0616, 0.1100 )
spin down ( 0.0971, -0.0542, 0.1412 )
total ( 0.0656, 0.0055, 0.1251 )
ionic ( 0.0729, -0.0163, 0.1414 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1678, -0.7084, 0.3922 ) au
|mu| = 0.8269 au, 2.1017 Debye
Translation force removed: ( -0.00001 0.00015 -0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000739 -0.000700 0.000686 )
2 Cl ( 0.000144 -0.000299 0.000107 )
3 Cl ( -0.000049 0.000273 -0.000236 )
4 Cl ( -0.000036 -0.000154 -0.000158 )
5 O ( -0.000684 0.000932 0.000115 )
6 H ( -0.000005 -0.000112 -0.000003 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.178143E-02
|F|/nion = 0.296904E-03
max|Fatom|= 0.122752E-02 ( 0.063eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223410E+02
main loop : 0.258349E+02
epilogue : 0.368760E+01
total : 0.518635E+02
cputime/step: 0.630120E+00 ( 41 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.518966E+02 0.126577E+01 100.0 %
i/o time : 0.474481E+01 0.115727E+00 9.1 %
FFTs : 0.664018E+01 0.161956E+00 12.8 %
dot products : 0.880145E+00 0.214670E-01 1.7 %
geodesic : 0.237134E+01 0.578375E-01 4.6 %
ffm_dgemm : 0.267189E+00 0.651681E-02 0.5 %
fmf_dgemm : 0.211845E+01 0.516696E-01 4.1 %
mmm_dgemm : 0.448537E-02 0.109399E-03 0.0 %
m_diagonalize : 0.924277E-02 0.225433E-03 0.0 %
exchange correlation : 0.535701E+01 0.130659E+00 10.3 %
local pseudopotentials : 0.263460E+00 0.642585E-02 0.5 %
non-local pseudopotentials : 0.158567E+01 0.386749E-01 3.1 %
structure factors : 0.610209E-01 0.148832E-02 0.1 %
phase factors : 0.400543E-04 0.976935E-06 0.0 %
masking and packing : 0.209242E+01 0.510345E-01 4.0 %
queue fft : 0.918233E+01 0.223959E+00 17.7 %
queue fft (serial) : 0.357860E+01 0.872829E-01 6.9 %
queue fft (message passing): 0.538185E+01 0.131265E+00 10.4 %
non-local psp FFM : 0.466553E+00 0.113793E-01 0.9 %
non-local psp FMF : 0.991226E+00 0.241762E-01 1.9 %
non-local psp FFM A : 0.275555E-01 0.672086E-03 0.1 %
non-local psp FFM B : 0.384345E+00 0.937427E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:37:15 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -67.78163201 -4.3D-06 0.00093 0.00042 0.00176 0.00410 1449.7
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:37:15 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:37:38 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778163320E+02 -0.40784E-06 0.11273E-04
20 -0.6778163436E+02 -0.83844E-07 0.58272E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:38:00 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778163436E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9630156729E+01 ( -0.29182E+00/electron)
hartree energy : 0.1399293262E+03 ( 0.42403E+01/electron)
exc-corr energy : -0.1493393472E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7791035810E+02 ( 0.12985E+02/ion)
kinetic (planewave) : 0.3188345127E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3121573621E+03 ( -0.94593E+01/electron)
V_nl (planewave) : 0.9586526873E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2798586525E+03 ( 0.84806E+01/electron)
V_xc. (planewave) : -0.1880142524E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302042481E+01
orbital energies:
-0.1328259E-01 ( -0.361eV)
-0.9228877E-01 ( -2.511eV) -0.8904583E-01 ( -2.423eV)
-0.1025593E+00 ( -2.791eV) -0.9942678E-01 ( -2.706eV)
-0.1117279E+00 ( -3.040eV) -0.1079796E+00 ( -2.938eV)
-0.1213514E+00 ( -3.302eV) -0.1126500E+00 ( -3.065eV)
-0.1224007E+00 ( -3.331eV) -0.1171169E+00 ( -3.187eV)
-0.1525019E+00 ( -4.150eV) -0.1524617E+00 ( -4.149eV)
-0.1528607E+00 ( -4.160eV) -0.1527663E+00 ( -4.157eV)
-0.2294153E+00 ( -6.243eV) -0.2093050E+00 ( -5.696eV)
-0.2480291E+00 ( -6.749eV) -0.2392226E+00 ( -6.510eV)
-0.2556118E+00 ( -6.956eV) -0.2470771E+00 ( -6.723eV)
-0.2882506E+00 ( -7.844eV) -0.2796575E+00 ( -7.610eV)
-0.3631469E+00 ( -9.882eV) -0.3554019E+00 ( -9.671eV)
-0.5596773E+00 ( -15.230eV) -0.5514034E+00 ( -15.005eV)
-0.5788328E+00 ( -15.751eV) -0.5698894E+00 ( -15.508eV)
-0.6271824E+00 ( -17.067eV) -0.6272119E+00 ( -17.067eV)
-0.8528156E+00 ( -23.206eV) -0.8476059E+00 ( -23.065eV)
Total PSPW energy : -0.6778163436E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379473488609605
== Center of Charge ==
spin up ( 0.0360, 0.0617, 0.1098 )
spin down ( 0.0971, -0.0541, 0.1409 )
total ( 0.0656, 0.0055, 0.1249 )
ionic ( 0.0729, -0.0163, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1682, -0.7098, 0.3930 ) au
|mu| = 0.8286 au, 2.1061 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223481E+02
main loop : 0.224214E+02
epilogue : 0.373733E+01
total : 0.485068E+02
cputime/step: 0.622816E+00 ( 36 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.485396E+02 0.134832E+01 100.0 %
i/o time : 0.478430E+01 0.132897E+00 9.9 %
FFTs : 0.579588E+01 0.160997E+00 11.9 %
dot products : 0.719176E+00 0.199771E-01 1.5 %
geodesic : 0.207448E+01 0.576245E-01 4.3 %
ffm_dgemm : 0.237290E+00 0.659139E-02 0.5 %
fmf_dgemm : 0.184928E+01 0.513688E-01 3.8 %
mmm_dgemm : 0.379992E-02 0.105553E-03 0.0 %
m_diagonalize : 0.819492E-02 0.227637E-03 0.0 %
exchange correlation : 0.469747E+01 0.130485E+00 9.7 %
local pseudopotentials : 0.108195E+00 0.300542E-02 0.2 %
non-local pseudopotentials : 0.133963E+01 0.372119E-01 2.8 %
structure factors : 0.302845E-01 0.841236E-03 0.1 %
phase factors : 0.386228E-04 0.107286E-05 0.0 %
masking and packing : 0.183275E+01 0.509098E-01 3.8 %
queue fft : 0.806735E+01 0.224093E+00 16.6 %
queue fft (serial) : 0.313464E+01 0.870732E-01 6.5 %
queue fft (message passing): 0.473940E+01 0.131650E+00 9.8 %
non-local psp FFM : 0.416243E+00 0.115623E-01 0.9 %
non-local psp FMF : 0.871072E+00 0.241964E-01 1.8 %
non-local psp FFM A : 0.241149E-01 0.669859E-03 0.0 %
non-local psp FFM B : 0.339264E+00 0.942400E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:38:04 2021 <<<
Line search:
step= 1.00 grad=-3.5D-06 hess= 1.2D-06 energy= -67.781634 mode=downhill
new step= 1.50 predicted energy= -67.781635
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31069399 0.65415824 0.14576362
2 Cl 17.0000 -0.83761064 0.32590449 -1.78414985
3 Cl 17.0000 0.66452529 -3.05239430 1.03830414
4 Cl 17.0000 0.01788858 2.62451300 0.35402533
5 O 8.0000 0.50305022 -0.07033241 0.62839410
6 H 1.0000 0.54591854 -1.75765475 0.77839556
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.8535677581
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1281446240 -0.2437185890 0.0362519177
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:38:04 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:38:26 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778163469E+02 -0.13287E-06 0.28625E-05
20 -0.6778163489E+02 -0.93595E-07 0.27044E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:38:46 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778163489E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9630688290E+01 ( -0.29184E+00/electron)
hartree energy : 0.1399380457E+03 ( 0.42405E+01/electron)
exc-corr energy : -0.1493433038E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7791948762E+02 ( 0.12987E+02/ion)
kinetic (planewave) : 0.3188508861E+02 ( 0.96621E+00/electron)
V_local (planewave) : -0.3121761632E+03 ( -0.94599E+01/electron)
V_nl (planewave) : 0.9586236731E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2798760914E+03 ( 0.84811E+01/electron)
V_xc. (planewave) : -0.1880194187E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1302043642E+01
orbital energies:
-0.1323729E-01 ( -0.360eV)
-0.9226188E-01 ( -2.511eV) -0.8901881E-01 ( -2.422eV)
-0.1025318E+00 ( -2.790eV) -0.9939920E-01 ( -2.705eV)
-0.1117087E+00 ( -3.040eV) -0.1079610E+00 ( -2.938eV)
-0.1213350E+00 ( -3.302eV) -0.1126275E+00 ( -3.065eV)
-0.1223788E+00 ( -3.330eV) -0.1170986E+00 ( -3.186eV)
-0.1525291E+00 ( -4.151eV) -0.1524889E+00 ( -4.149eV)
-0.1528880E+00 ( -4.160eV) -0.1527936E+00 ( -4.158eV)
-0.2294716E+00 ( -6.244eV) -0.2093516E+00 ( -5.697eV)
-0.2480906E+00 ( -6.751eV) -0.2392796E+00 ( -6.511eV)
-0.2556491E+00 ( -6.957eV) -0.2471162E+00 ( -6.724eV)
-0.2882919E+00 ( -7.845eV) -0.2797036E+00 ( -7.611eV)
-0.3631334E+00 ( -9.881eV) -0.3553969E+00 ( -9.671eV)
-0.5596518E+00 ( -15.229eV) -0.5513792E+00 ( -15.004eV)
-0.5788104E+00 ( -15.750eV) -0.5698673E+00 ( -15.507eV)
-0.6272598E+00 ( -17.069eV) -0.6272893E+00 ( -17.070eV)
-0.8529483E+00 ( -23.210eV) -0.8477395E+00 ( -23.068eV)
Total PSPW energy : -0.6778163489E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379290715609493
== Center of Charge ==
spin up ( 0.0360, 0.0617, 0.1097 )
spin down ( 0.0971, -0.0541, 0.1408 )
total ( 0.0656, 0.0055, 0.1247 )
ionic ( 0.0729, -0.0163, 0.1411 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1685, -0.7108, 0.3933 ) au
|mu| = 0.8296 au, 2.1086 Debye
Translation force removed: ( 0.00003 -0.00003 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000163 0.000206 0.000008 )
2 Cl ( 0.000038 -0.000026 -0.000069 )
3 Cl ( -0.000027 -0.000136 -0.000090 )
4 Cl ( -0.000058 0.000014 -0.000107 )
5 O ( 0.000237 0.000099 0.000599 )
6 H ( -0.000100 0.000567 -0.000204 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.957477E-03
|F|/nion = 0.159580E-03
max|Fatom|= 0.652076E-03 ( 0.034eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223418E+02
main loop : 0.200669E+02
epilogue : 0.354021E+01
total : 0.459489E+02
cputime/step: 0.716675E+00 ( 28 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.459810E+02 0.164218E+01 100.0 %
i/o time : 0.459657E+01 0.164163E+00 10.0 %
FFTs : 0.568884E+01 0.203173E+00 12.4 %
dot products : 0.688244E+00 0.245802E-01 1.5 %
geodesic : 0.160069E+01 0.571674E-01 3.5 %
ffm_dgemm : 0.192540E+00 0.687644E-02 0.4 %
fmf_dgemm : 0.138201E+01 0.493577E-01 3.0 %
mmm_dgemm : 0.289822E-02 0.103508E-03 0.0 %
m_diagonalize : 0.635551E-02 0.226983E-03 0.0 %
exchange correlation : 0.440866E+01 0.157452E+00 9.6 %
local pseudopotentials : 0.264257E+00 0.943777E-02 0.6 %
non-local pseudopotentials : 0.111267E+01 0.397381E-01 2.4 %
structure factors : 0.500120E-01 0.178614E-02 0.1 %
phase factors : 0.388622E-04 0.138794E-05 0.0 %
masking and packing : 0.153192E+01 0.547115E-01 3.3 %
queue fft : 0.724991E+01 0.258925E+00 15.8 %
queue fft (serial) : 0.243753E+01 0.870546E-01 5.3 %
queue fft (message passing): 0.466289E+01 0.166532E+00 10.1 %
non-local psp FFM : 0.328318E+00 0.117257E-01 0.7 %
non-local psp FMF : 0.677375E+00 0.241920E-01 1.5 %
non-local psp FFM A : 0.183603E-01 0.655724E-03 0.0 %
non-local psp FFM B : 0.259626E+00 0.927237E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:38:50 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -67.78163489 -2.9D-06 0.00060 0.00023 0.00142 0.00366 1544.3
ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:38:50 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:39:12 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778163641E+02 -0.21556E-06 0.96606E-05
20 -0.6778163679E+02 -0.95234E-07 0.68954E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:39:31 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778163679E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9630367200E+01 ( -0.29183E+00/electron)
hartree energy : 0.1399325065E+03 ( 0.42404E+01/electron)
exc-corr energy : -0.1493376518E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7791379146E+02 ( 0.12986E+02/ion)
kinetic (planewave) : 0.3188280088E+02 ( 0.96615E+00/electron)
V_local (planewave) : -0.3121635569E+03 ( -0.94595E+01/electron)
V_nl (planewave) : 0.9586586485E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2798650129E+03 ( 0.84808E+01/electron)
V_xc. (planewave) : -0.1880121059E+02 ( -0.56973E+00/electron)
Virial Coefficient : -0.1302055244E+01
orbital energies:
-0.1329372E-01 ( -0.362eV)
-0.9231888E-01 ( -2.512eV) -0.8907616E-01 ( -2.424eV)
-0.1025981E+00 ( -2.792eV) -0.9946679E-01 ( -2.707eV)
-0.1117563E+00 ( -3.041eV) -0.1080080E+00 ( -2.939eV)
-0.1213825E+00 ( -3.303eV) -0.1126980E+00 ( -3.067eV)
-0.1224472E+00 ( -3.332eV) -0.1171498E+00 ( -3.188eV)
-0.1524444E+00 ( -4.148eV) -0.1524041E+00 ( -4.147eV)
-0.1528045E+00 ( -4.158eV) -0.1527099E+00 ( -4.155eV)
-0.2293989E+00 ( -6.242eV) -0.2093212E+00 ( -5.696eV)
-0.2480272E+00 ( -6.749eV) -0.2392070E+00 ( -6.509eV)
-0.2556376E+00 ( -6.956eV) -0.2470974E+00 ( -6.724eV)
-0.2882434E+00 ( -7.844eV) -0.2796407E+00 ( -7.609eV)
-0.3632074E+00 ( -9.883eV) -0.3554585E+00 ( -9.673eV)
-0.5597224E+00 ( -15.231eV) -0.5514515E+00 ( -15.006eV)
-0.5788787E+00 ( -15.752eV) -0.5699353E+00 ( -15.509eV)
-0.6270666E+00 ( -17.063eV) -0.6270960E+00 ( -17.064eV)
-0.8528149E+00 ( -23.206eV) -0.8476041E+00 ( -23.065eV)
Total PSPW energy : -0.6778163679E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379265896459380
== Center of Charge ==
spin up ( 0.0361, 0.0614, 0.1099 )
spin down ( 0.0972, -0.0544, 0.1410 )
total ( 0.0657, 0.0053, 0.1250 )
ionic ( 0.0730, -0.0166, 0.1413 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1679, -0.7095, 0.3920 ) au
|mu| = 0.8278 au, 2.1039 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223536E+02
main loop : 0.192434E+02
epilogue : 0.357206E+01
total : 0.451691E+02
cputime/step: 0.620756E+00 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.452023E+02 0.145814E+01 100.0 %
i/o time : 0.462739E+01 0.149271E+00 10.2 %
FFTs : 0.498945E+01 0.160950E+00 11.0 %
dot products : 0.606136E+00 0.195528E-01 1.3 %
geodesic : 0.170909E+01 0.551321E-01 3.8 %
ffm_dgemm : 0.193327E+00 0.623635E-02 0.4 %
fmf_dgemm : 0.152743E+01 0.492718E-01 3.4 %
mmm_dgemm : 0.313711E-02 0.101197E-03 0.0 %
m_diagonalize : 0.650024E-02 0.209685E-03 0.0 %
exchange correlation : 0.404649E+01 0.130532E+00 9.0 %
local pseudopotentials : 0.108346E+00 0.349504E-02 0.2 %
non-local pseudopotentials : 0.114735E+01 0.370112E-01 2.5 %
structure factors : 0.265478E-01 0.856381E-03 0.1 %
phase factors : 0.381470E-04 0.123055E-05 0.0 %
masking and packing : 0.158955E+01 0.512759E-01 3.5 %
queue fft : 0.695636E+01 0.224399E+00 15.4 %
queue fft (serial) : 0.269813E+01 0.870366E-01 6.0 %
queue fft (message passing): 0.409274E+01 0.132024E+00 9.1 %
non-local psp FFM : 0.352983E+00 0.113866E-01 0.8 %
non-local psp FMF : 0.749471E+00 0.241765E-01 1.7 %
non-local psp FFM A : 0.206982E-01 0.667683E-03 0.0 %
non-local psp FFM B : 0.290548E+00 0.937251E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:39:35 2021 <<<
Line search:
step= 1.00 grad=-2.1D-06 hess= 2.3D-07 energy= -67.781637 mode=restrict
new step= 4.00 predicted energy= -67.781640
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31080160 0.65433056 0.14601428
2 Cl 17.0000 -0.83732081 0.32439344 -1.78349166
3 Cl 17.0000 0.66477358 -3.05349913 1.03823525
4 Cl 17.0000 0.01821954 2.62435072 0.35310658
5 O 8.0000 0.50330006 -0.07026566 0.63165122
6 H 1.0000 0.54490723 -1.75511565 0.77521724
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.7951510379
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1567100249 -0.3252071094 0.0717444947
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:39:35 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:39:58 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778163038E+02 -0.18179E-05 0.86787E-04
20 -0.6778163553E+02 -0.10912E-06 0.17326E-06
30 -0.6778163561E+02 -0.85833E-07 0.50001E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:40:28 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778163561E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628354402E+01 ( -0.29177E+00/electron)
hartree energy : 0.1399169354E+03 ( 0.42399E+01/electron)
exc-corr energy : -0.1493210631E+02 ( -0.45249E+00/electron)
ion-ion energy : 0.7789669961E+02 ( 0.12983E+02/ion)
kinetic (planewave) : 0.3187608870E+02 ( 0.96594E+00/electron)
V_local (planewave) : -0.3121271634E+03 ( -0.94584E+01/electron)
V_nl (planewave) : 0.9587910409E+01 ( 0.29054E+00/electron)
V_Coul (planewave) : 0.2798338708E+03 ( 0.84798E+01/electron)
V_xc. (planewave) : -0.1879906089E+02 ( -0.56967E+00/electron)
Virial Coefficient : -0.1302055704E+01
orbital energies:
-0.1346784E-01 ( -0.366eV)
-0.9254044E-01 ( -2.518eV) -0.8929993E-01 ( -2.430eV)
-0.1028351E+00 ( -2.798eV) -0.9970647E-01 ( -2.713eV)
-0.1119583E+00 ( -3.047eV) -0.1082067E+00 ( -2.944eV)
-0.1215803E+00 ( -3.308eV) -0.1129233E+00 ( -3.073eV)
-0.1226638E+00 ( -3.338eV) -0.1173626E+00 ( -3.194eV)
-0.1520469E+00 ( -4.137eV) -0.1520062E+00 ( -4.136eV)
-0.1524103E+00 ( -4.147eV) -0.1523154E+00 ( -4.145eV)
-0.2290967E+00 ( -6.234eV) -0.2091605E+00 ( -5.692eV)
-0.2477748E+00 ( -6.742eV) -0.2389173E+00 ( -6.501eV)
-0.2555909E+00 ( -6.955eV) -0.2470290E+00 ( -6.722eV)
-0.2880111E+00 ( -7.837eV) -0.2793537E+00 ( -7.602eV)
-0.3633628E+00 ( -9.888eV) -0.3555652E+00 ( -9.675eV)
-0.5599757E+00 ( -15.238eV) -0.5517082E+00 ( -15.013eV)
-0.5791393E+00 ( -15.759eV) -0.5701999E+00 ( -15.516eV)
-0.6263077E+00 ( -17.043eV) -0.6263372E+00 ( -17.044eV)
-0.8523612E+00 ( -23.194eV) -0.8471397E+00 ( -23.052eV)
Total PSPW energy : -0.6778163561E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379638169899899
== Center of Charge ==
spin up ( 0.0365, 0.0603, 0.1108 )
spin down ( 0.0976, -0.0555, 0.1419 )
total ( 0.0661, 0.0042, 0.1258 )
ionic ( 0.0733, -0.0173, 0.1420 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1641, -0.6974, 0.3859 ) au
|mu| = 0.8138 au, 2.0683 Debye
Translation force removed: ( -0.00004 0.00042 -0.00006)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.001161 -0.001289 0.001049 )
2 Cl ( 0.000240 -0.000533 0.000199 )
3 Cl ( -0.000104 0.001041 -0.000387 )
4 Cl ( -0.000024 -0.000438 -0.000169 )
5 O ( -0.001132 0.000979 -0.000040 )
6 H ( 0.000134 -0.001323 0.000272 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.316830E-02
|F|/nion = 0.528049E-03
max|Fatom|= 0.202686E-02 ( 0.104eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223403E+02
main loop : 0.307071E+02
epilogue : 0.427100E+01
total : 0.573184E+02
cputime/step: 0.626675E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.573512E+02 0.117043E+01 100.0 %
i/o time : 0.532668E+01 0.108708E+00 9.3 %
FFTs : 0.790322E+01 0.161290E+00 13.8 %
dot products : 0.102258E+01 0.208690E-01 1.8 %
geodesic : 0.277161E+01 0.565635E-01 4.8 %
ffm_dgemm : 0.309243E+00 0.631108E-02 0.5 %
fmf_dgemm : 0.247271E+01 0.504635E-01 4.3 %
mmm_dgemm : 0.514507E-02 0.105001E-03 0.0 %
m_diagonalize : 0.102723E-01 0.209638E-03 0.0 %
exchange correlation : 0.641228E+01 0.130863E+00 11.2 %
local pseudopotentials : 0.263813E+00 0.538394E-02 0.5 %
non-local pseudopotentials : 0.187771E+01 0.383205E-01 3.3 %
structure factors : 0.673381E-01 0.137425E-02 0.1 %
phase factors : 0.400543E-04 0.817435E-06 0.0 %
masking and packing : 0.246338E+01 0.502731E-01 4.3 %
queue fft : 0.110199E+02 0.224896E+00 19.2 %
queue fft (serial) : 0.426760E+01 0.870939E-01 7.4 %
queue fft (message passing): 0.649075E+01 0.132464E+00 11.3 %
non-local psp FFM : 0.555199E+00 0.113306E-01 1.0 %
non-local psp FMF : 0.118416E+01 0.241666E-01 2.1 %
non-local psp FFM A : 0.324278E-01 0.661792E-03 0.1 %
non-local psp FFM B : 0.458667E+00 0.936055E-02 0.8 %
>>> JOB COMPLETED AT Thu Jul 15 12:40:32 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -67.78163561 -7.2D-07 0.00132 0.00075 0.00257 0.00616 1646.9
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:40:32 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:40:55 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778163936E+02 -0.12209E-05 0.36684E-04
20 -0.6778164296E+02 -0.75669E-07 0.21395E-06
30 -0.6778164302E+02 -0.59908E-07 0.36003E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:41:25 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778164302E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629009101E+01 ( -0.29179E+00/electron)
hartree energy : 0.1399554272E+03 ( 0.42411E+01/electron)
exc-corr energy : -0.1493409927E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7793524030E+02 ( 0.12989E+02/ion)
kinetic (planewave) : 0.3188364905E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3122084317E+03 ( -0.94609E+01/electron)
V_nl (planewave) : 0.9586571380E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799108544E+03 ( 0.84821E+01/electron)
V_xc. (planewave) : -0.1880165222E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302004613E+01
orbital energies:
-0.1319445E-01 ( -0.359eV)
-0.9232632E-01 ( -2.512eV) -0.8908579E-01 ( -2.424eV)
-0.1026223E+00 ( -2.793eV) -0.9949334E-01 ( -2.707eV)
-0.1117827E+00 ( -3.042eV) -0.1080317E+00 ( -2.940eV)
-0.1214208E+00 ( -3.304eV) -0.1127037E+00 ( -3.067eV)
-0.1224449E+00 ( -3.332eV) -0.1171983E+00 ( -3.189eV)
-0.1523147E+00 ( -4.145eV) -0.1522741E+00 ( -4.144eV)
-0.1526771E+00 ( -4.155eV) -0.1525818E+00 ( -4.152eV)
-0.2293078E+00 ( -6.240eV) -0.2092317E+00 ( -5.694eV)
-0.2479057E+00 ( -6.746eV) -0.2390807E+00 ( -6.506eV)
-0.2555843E+00 ( -6.955eV) -0.2470375E+00 ( -6.722eV)
-0.2882412E+00 ( -7.844eV) -0.2796378E+00 ( -7.609eV)
-0.3631482E+00 ( -9.882eV) -0.3553834E+00 ( -9.671eV)
-0.5597710E+00 ( -15.232eV) -0.5515082E+00 ( -15.007eV)
-0.5789618E+00 ( -15.754eV) -0.5700246E+00 ( -15.511eV)
-0.6269823E+00 ( -17.061eV) -0.6270118E+00 ( -17.062eV)
-0.8526292E+00 ( -23.201eV) -0.8474098E+00 ( -23.059eV)
Total PSPW energy : -0.6778164302E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379126814110009
== Center of Charge ==
spin up ( 0.0363, 0.0609, 0.1099 )
spin down ( 0.0973, -0.0548, 0.1409 )
total ( 0.0659, 0.0048, 0.1250 )
ionic ( 0.0731, -0.0169, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1662, -0.7050, 0.3897 ) au
|mu| = 0.8225 au, 2.0904 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223383E+02
main loop : 0.297848E+02
epilogue : 0.419647E+01
total : 0.563195E+02
cputime/step: 0.620516E+00 ( 48 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.563569E+02 0.117410E+01 100.0 %
i/o time : 0.525203E+01 0.109417E+00 9.3 %
FFTs : 0.769708E+01 0.160356E+00 13.7 %
dot products : 0.948802E+00 0.197667E-01 1.7 %
geodesic : 0.273428E+01 0.569642E-01 4.9 %
ffm_dgemm : 0.312731E+00 0.651524E-02 0.6 %
fmf_dgemm : 0.243578E+01 0.507454E-01 4.3 %
mmm_dgemm : 0.508356E-02 0.105908E-03 0.0 %
m_diagonalize : 0.105462E-01 0.219712E-03 0.0 %
exchange correlation : 0.626587E+01 0.130539E+00 11.1 %
local pseudopotentials : 0.108322E+00 0.225671E-02 0.2 %
non-local pseudopotentials : 0.177994E+01 0.370822E-01 3.2 %
structure factors : 0.404964E-01 0.843676E-03 0.1 %
phase factors : 0.381460E-04 0.794708E-06 0.0 %
masking and packing : 0.242270E+01 0.504730E-01 4.3 %
queue fft : 0.107909E+02 0.224811E+00 19.1 %
queue fft (serial) : 0.417015E+01 0.868782E-01 7.4 %
queue fft (message passing): 0.636308E+01 0.132564E+00 11.3 %
non-local psp FFM : 0.545306E+00 0.113605E-01 1.0 %
non-local psp FMF : 0.116410E+01 0.242520E-01 2.1 %
non-local psp FFM A : 0.317769E-01 0.662020E-03 0.1 %
non-local psp FFM B : 0.450379E+00 0.938289E-02 0.8 %
>>> JOB COMPLETED AT Thu Jul 15 12:41:29 2021 <<<
Line search:
step= 1.00 grad=-1.5D-05 hess= 7.3D-06 energy= -67.781643 mode=accept
new step= 1.00 predicted energy= -67.781643
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31056553 0.65411198 0.14665016
2 Cl 17.0000 -0.83672062 0.32351623 -1.78245921
3 Cl 17.0000 0.66392987 -3.05162569 1.03570338
4 Cl 17.0000 0.01803226 2.62420884 0.35219499
5 O 8.0000 0.50305782 -0.06991031 0.63159750
6 H 1.0000 0.54534420 -1.75610677 0.77704608
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.9347111615
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1427107674 -0.2967397814 0.0041438953
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:41:29 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:41:51 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778164304E+02 -0.25790E-07 0.94157E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:41:54 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778164304E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629018278E+01 ( -0.29179E+00/electron)
hartree energy : 0.1399554177E+03 ( 0.42411E+01/electron)
exc-corr energy : -0.1493409801E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7793524030E+02 ( 0.12989E+02/ion)
kinetic (planewave) : 0.3188364183E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3122084179E+03 ( -0.94609E+01/electron)
V_nl (planewave) : 0.9586573043E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799108354E+03 ( 0.84821E+01/electron)
V_xc. (planewave) : -0.1880165062E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302004969E+01
orbital energies:
-0.1319481E-01 ( -0.359eV)
-0.9232642E-01 ( -2.512eV) -0.8908589E-01 ( -2.424eV)
-0.1026224E+00 ( -2.793eV) -0.9949347E-01 ( -2.707eV)
-0.1117828E+00 ( -3.042eV) -0.1080318E+00 ( -2.940eV)
-0.1214209E+00 ( -3.304eV) -0.1127039E+00 ( -3.067eV)
-0.1224451E+00 ( -3.332eV) -0.1171984E+00 ( -3.189eV)
-0.1523146E+00 ( -4.145eV) -0.1522741E+00 ( -4.144eV)
-0.1526771E+00 ( -4.155eV) -0.1525818E+00 ( -4.152eV)
-0.2293084E+00 ( -6.240eV) -0.2092323E+00 ( -5.694eV)
-0.2479064E+00 ( -6.746eV) -0.2390813E+00 ( -6.506eV)
-0.2555848E+00 ( -6.955eV) -0.2470380E+00 ( -6.722eV)
-0.2882416E+00 ( -7.844eV) -0.2796382E+00 ( -7.609eV)
-0.3631486E+00 ( -9.882eV) -0.3553839E+00 ( -9.671eV)
-0.5597711E+00 ( -15.232eV) -0.5515083E+00 ( -15.007eV)
-0.5789618E+00 ( -15.754eV) -0.5700247E+00 ( -15.511eV)
-0.6269823E+00 ( -17.061eV) -0.6270117E+00 ( -17.062eV)
-0.8526304E+00 ( -23.201eV) -0.8474109E+00 ( -23.059eV)
Total PSPW energy : -0.6778164304E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379124486203786
== Center of Charge ==
spin up ( 0.0363, 0.0609, 0.1099 )
spin down ( 0.0973, -0.0548, 0.1409 )
total ( 0.0659, 0.0048, 0.1250 )
ionic ( 0.0731, -0.0169, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1662, -0.7050, 0.3897 ) au
|mu| = 0.8225 au, 2.0904 Debye
Translation force removed: ( -0.00001 0.00006 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000309 -0.000218 0.000437 )
2 Cl ( 0.000087 -0.000119 -0.000092 )
3 Cl ( 0.000023 -0.000173 -0.000084 )
4 Cl ( -0.000052 -0.000002 -0.000180 )
5 O ( -0.000352 0.000757 0.000469 )
6 H ( -0.000048 0.000397 -0.000152 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.123896E-02
|F|/nion = 0.206493E-03
max|Fatom|= 0.956995E-03 ( 0.049eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223287E+02
main loop : 0.348370E+01
epilogue : 0.377725E+01
total : 0.295897E+02
cputime/step: 0.696739E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.296223E+02 0.592447E+01 100.0 %
i/o time : 0.483325E+01 0.966651E+00 16.3 %
FFTs : 0.907974E+00 0.181595E+00 3.1 %
dot products : 0.154761E+00 0.309523E-01 0.5 %
geodesic : 0.128865E+00 0.257730E-01 0.4 %
ffm_dgemm : 0.174220E-01 0.348439E-02 0.1 %
fmf_dgemm : 0.125098E+00 0.250195E-01 0.4 %
mmm_dgemm : 0.248909E-03 0.497818E-04 0.0 %
m_diagonalize : 0.944853E-03 0.188971E-03 0.0 %
exchange correlation : 0.654189E+00 0.130838E+00 2.2 %
local pseudopotentials : 0.263793E+00 0.527586E-01 0.9 %
non-local pseudopotentials : 0.252167E+00 0.504333E-01 0.9 %
structure factors : 0.313935E-01 0.627870E-02 0.1 %
phase factors : 0.381460E-04 0.762919E-05 0.0 %
masking and packing : 0.331726E+00 0.663453E-01 1.1 %
queue fft : 0.112334E+01 0.224669E+00 3.8 %
queue fft (serial) : 0.435246E+00 0.870492E-01 1.5 %
queue fft (message passing): 0.661590E+00 0.132318E+00 2.2 %
non-local psp FFM : 0.579410E-01 0.115882E-01 0.2 %
non-local psp FMF : 0.120817E+00 0.241635E-01 0.4 %
non-local psp FFM A : 0.339387E-02 0.678774E-03 0.0 %
non-local psp FFM B : 0.473680E-01 0.947361E-02 0.2 %
>>> JOB COMPLETED AT Thu Jul 15 12:41:58 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -67.78164304 -7.4D-06 0.00076 0.00029 0.00194 0.00478 1733.1
ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:41:59 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:42:21 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778164456E+02 -0.31999E-06 0.16423E-04
20 -0.6778164518E+02 -0.93253E-07 0.13405E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:42:41 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778164518E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629451752E+01 ( -0.29180E+00/electron)
hartree energy : 0.1399511397E+03 ( 0.42409E+01/electron)
exc-corr energy : -0.1493380959E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7793147954E+02 ( 0.12989E+02/ion)
kinetic (planewave) : 0.3188261959E+02 ( 0.96614E+00/electron)
V_local (planewave) : -0.3121997590E+03 ( -0.94606E+01/electron)
V_nl (planewave) : 0.9586684597E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2799022793E+03 ( 0.84819E+01/electron)
V_xc. (planewave) : -0.1880127629E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302028249E+01
orbital energies:
-0.1324301E-01 ( -0.360eV)
-0.9234856E-01 ( -2.513eV) -0.8910752E-01 ( -2.425eV)
-0.1026516E+00 ( -2.793eV) -0.9952343E-01 ( -2.708eV)
-0.1118107E+00 ( -3.043eV) -0.1080596E+00 ( -2.940eV)
-0.1214450E+00 ( -3.305eV) -0.1127492E+00 ( -3.068eV)
-0.1224934E+00 ( -3.333eV) -0.1172243E+00 ( -3.190eV)
-0.1522782E+00 ( -4.144eV) -0.1522377E+00 ( -4.143eV)
-0.1526424E+00 ( -4.154eV) -0.1525471E+00 ( -4.151eV)
-0.2293259E+00 ( -6.240eV) -0.2092745E+00 ( -5.695eV)
-0.2479148E+00 ( -6.746eV) -0.2390803E+00 ( -6.506eV)
-0.2556309E+00 ( -6.956eV) -0.2470776E+00 ( -6.723eV)
-0.2882307E+00 ( -7.843eV) -0.2796254E+00 ( -7.609eV)
-0.3632009E+00 ( -9.883eV) -0.3554327E+00 ( -9.672eV)
-0.5597833E+00 ( -15.233eV) -0.5515209E+00 ( -15.008eV)
-0.5789838E+00 ( -15.755eV) -0.5700473E+00 ( -15.512eV)
-0.6268831E+00 ( -17.058eV) -0.6269125E+00 ( -17.059eV)
-0.8526927E+00 ( -23.203eV) -0.8474726E+00 ( -23.061eV)
Total PSPW energy : -0.6778164518E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379009258116625
== Center of Charge ==
spin up ( 0.0363, 0.0607, 0.1100 )
spin down ( 0.0974, -0.0549, 0.1410 )
total ( 0.0659, 0.0047, 0.1251 )
ionic ( 0.0732, -0.0170, 0.1413 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1662, -0.7047, 0.3891 ) au
|mu| = 0.8220 au, 2.0891 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223435E+02
main loop : 0.204917E+02
epilogue : 0.379545E+01
total : 0.466306E+02
cputime/step: 0.620959E+00 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.466636E+02 0.141405E+01 100.0 %
i/o time : 0.484922E+01 0.146946E+00 10.4 %
FFTs : 0.530639E+01 0.160800E+00 11.4 %
dot products : 0.652744E+00 0.197801E-01 1.4 %
geodesic : 0.184397E+01 0.558778E-01 4.0 %
ffm_dgemm : 0.208224E+00 0.630981E-02 0.4 %
fmf_dgemm : 0.164757E+01 0.499263E-01 3.5 %
mmm_dgemm : 0.344324E-02 0.104341E-03 0.0 %
m_diagonalize : 0.715994E-02 0.216968E-03 0.0 %
exchange correlation : 0.429948E+01 0.130287E+00 9.2 %
local pseudopotentials : 0.108278E+00 0.328115E-02 0.2 %
non-local pseudopotentials : 0.123339E+01 0.373754E-01 2.6 %
structure factors : 0.278701E-01 0.844547E-03 0.1 %
phase factors : 0.400533E-04 0.121374E-05 0.0 %
masking and packing : 0.168491E+01 0.510578E-01 3.6 %
queue fft : 0.740228E+01 0.224311E+00 15.9 %
queue fft (serial) : 0.287082E+01 0.869945E-01 6.2 %
queue fft (message passing): 0.435336E+01 0.131920E+00 9.3 %
non-local psp FFM : 0.381962E+00 0.115746E-01 0.8 %
non-local psp FMF : 0.803399E+00 0.243454E-01 1.7 %
non-local psp FFM A : 0.223897E-01 0.678477E-03 0.0 %
non-local psp FFM B : 0.310130E+00 0.939787E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:42:45 2021 <<<
Line search:
step= 1.00 grad=-2.4D-06 hess= 2.9D-07 energy= -67.781645 mode=restrict
new step= 4.00 predicted energy= -67.781648
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31029014 0.65393794 0.14795498
2 Cl 17.0000 -0.83648080 0.32226607 -1.78206680
3 Cl 17.0000 0.66419550 -3.05256829 1.03438100
4 Cl 17.0000 0.01832846 2.62437731 0.34993827
5 O 8.0000 0.50277519 -0.06903707 0.63579522
6 H 1.0000 0.54454979 -1.75478169 0.77473025
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.8919019670
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1658124057 -0.3480385865 -0.0243516837
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:42:45 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:43:08 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778164143E+02 -0.30089E-05 0.14789E-03
20 -0.6778164936E+02 -0.15669E-06 0.26192E-06
30 -0.6778164958E+02 -0.92286E-07 0.21143E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:43:41 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778164958E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629495658E+01 ( -0.29180E+00/electron)
hartree energy : 0.1399395175E+03 ( 0.42406E+01/electron)
exc-corr energy : -0.1493302777E+02 ( -0.45252E+00/electron)
ion-ion energy : 0.7792013277E+02 ( 0.12987E+02/ion)
kinetic (planewave) : 0.3187992377E+02 ( 0.96606E+00/electron)
V_local (planewave) : -0.3121753249E+03 ( -0.94599E+01/electron)
V_nl (planewave) : 0.9587129064E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2798790350E+03 ( 0.84812E+01/electron)
V_xc. (planewave) : -0.1880025856E+02 ( -0.56970E+00/electron)
Virial Coefficient : -0.1302055166E+01
orbital energies:
-0.1335805E-01 ( -0.363eV)
-0.9240547E-01 ( -2.515eV) -0.8916198E-01 ( -2.426eV)
-0.1027256E+00 ( -2.795eV) -0.9959786E-01 ( -2.710eV)
-0.1118925E+00 ( -3.045eV) -0.1081405E+00 ( -2.943eV)
-0.1215131E+00 ( -3.307eV) -0.1128600E+00 ( -3.071eV)
-0.1226144E+00 ( -3.337eV) -0.1172976E+00 ( -3.192eV)
-0.1521146E+00 ( -4.139eV) -0.1520744E+00 ( -4.138eV)
-0.1524839E+00 ( -4.149eV) -0.1523890E+00 ( -4.147eV)
-0.2293100E+00 ( -6.240eV) -0.2093385E+00 ( -5.696eV)
-0.2478814E+00 ( -6.745eV) -0.2390227E+00 ( -6.504eV)
-0.2557298E+00 ( -6.959eV) -0.2471558E+00 ( -6.726eV)
-0.2881355E+00 ( -7.841eV) -0.2795187E+00 ( -7.606eV)
-0.3633003E+00 ( -9.886eV) -0.3555187E+00 ( -9.674eV)
-0.5598055E+00 ( -15.233eV) -0.5515391E+00 ( -15.008eV)
-0.5790449E+00 ( -15.757eV) -0.5701100E+00 ( -15.514eV)
-0.6265190E+00 ( -17.049eV) -0.6265486E+00 ( -17.049eV)
-0.8528050E+00 ( -23.206eV) -0.8475833E+00 ( -23.064eV)
Total PSPW energy : -0.6778164958E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379123926982494
== Center of Charge ==
spin up ( 0.0365, 0.0602, 0.1103 )
spin down ( 0.0976, -0.0555, 0.1413 )
total ( 0.0661, 0.0041, 0.1253 )
ionic ( 0.0734, -0.0174, 0.1416 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1653, -0.7000, 0.3880 ) au
|mu| = 0.8173 au, 2.0772 Debye
Translation force removed: ( -0.00000 0.00027 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000269 -0.000336 0.000544 )
2 Cl ( 0.000246 -0.000438 0.000162 )
3 Cl ( -0.000093 0.000655 -0.000312 )
4 Cl ( -0.000050 -0.000218 -0.000129 )
5 O ( -0.000433 0.000346 0.000189 )
6 H ( 0.000062 -0.000729 0.000104 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.150011E-02
|F|/nion = 0.250018E-03
max|Fatom|= 0.738639E-03 ( 0.038eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223542E+02
main loop : 0.342083E+02
epilogue : 0.375330E+01
total : 0.603158E+02
cputime/step: 0.670751E+00 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.603491E+02 0.118332E+01 100.0 %
i/o time : 0.481164E+01 0.943458E-01 8.0 %
FFTs : 0.882241E+01 0.172988E+00 14.6 %
dot products : 0.129885E+01 0.254676E-01 2.2 %
geodesic : 0.292931E+01 0.574374E-01 4.9 %
ffm_dgemm : 0.423864E+00 0.831106E-02 0.7 %
fmf_dgemm : 0.259710E+01 0.509236E-01 4.3 %
mmm_dgemm : 0.546288E-02 0.107115E-03 0.0 %
m_diagonalize : 0.109382E-01 0.214474E-03 0.0 %
exchange correlation : 0.701730E+01 0.137594E+00 11.6 %
local pseudopotentials : 0.263855E+00 0.517363E-02 0.4 %
non-local pseudopotentials : 0.196860E+01 0.385999E-01 3.3 %
structure factors : 0.687211E-01 0.134747E-02 0.1 %
phase factors : 0.369549E-04 0.724605E-06 0.0 %
masking and packing : 0.261025E+01 0.511814E-01 4.3 %
queue fft : 0.129109E+02 0.253155E+00 21.4 %
queue fft (serial) : 0.444255E+01 0.871088E-01 7.4 %
queue fft (message passing): 0.819194E+01 0.160626E+00 13.6 %
non-local psp FFM : 0.593665E+00 0.116405E-01 1.0 %
non-local psp FMF : 0.123377E+01 0.241916E-01 2.0 %
non-local psp FFM A : 0.341776E-01 0.670148E-03 0.1 %
non-local psp FFM B : 0.478563E+00 0.938358E-02 0.8 %
>>> JOB COMPLETED AT Thu Jul 15 12:43:46 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -67.78164958 -6.5D-06 0.00073 0.00035 0.00274 0.00793 1840.2
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:43:46 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:44:09 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778165134E+02 -0.74671E-06 0.22726E-04
20 -0.6778165364E+02 -0.53451E-07 0.12738E-06
30 -0.6778165368E+02 -0.43266E-07 0.21586E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:44:39 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778165368E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629106777E+01 ( -0.29179E+00/electron)
hartree energy : 0.1399596069E+03 ( 0.42412E+01/electron)
exc-corr energy : -0.1493382768E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7793958990E+02 ( 0.12990E+02/ion)
kinetic (planewave) : 0.3188261200E+02 ( 0.96614E+00/electron)
V_local (planewave) : -0.3122163914E+03 ( -0.94611E+01/electron)
V_nl (planewave) : 0.9586756573E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2799192138E+03 ( 0.84824E+01/electron)
V_xc. (planewave) : -0.1880129780E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302017500E+01
orbital energies:
-0.1322860E-01 ( -0.360eV)
-0.9231769E-01 ( -2.512eV) -0.8907407E-01 ( -2.424eV)
-0.1026433E+00 ( -2.793eV) -0.9951508E-01 ( -2.708eV)
-0.1118243E+00 ( -3.043eV) -0.1080717E+00 ( -2.941eV)
-0.1214557E+00 ( -3.305eV) -0.1127646E+00 ( -3.069eV)
-0.1225162E+00 ( -3.334eV) -0.1172399E+00 ( -3.190eV)
-0.1522102E+00 ( -4.142eV) -0.1521698E+00 ( -4.141eV)
-0.1525794E+00 ( -4.152eV) -0.1524841E+00 ( -4.149eV)
-0.2293510E+00 ( -6.241eV) -0.2093092E+00 ( -5.696eV)
-0.2478598E+00 ( -6.745eV) -0.2390269E+00 ( -6.504eV)
-0.2556651E+00 ( -6.957eV) -0.2470965E+00 ( -6.724eV)
-0.2882418E+00 ( -7.844eV) -0.2796538E+00 ( -7.610eV)
-0.3631862E+00 ( -9.883eV) -0.3554110E+00 ( -9.671eV)
-0.5597394E+00 ( -15.231eV) -0.5514742E+00 ( -15.006eV)
-0.5789958E+00 ( -15.755eV) -0.5700614E+00 ( -15.512eV)
-0.6268192E+00 ( -17.057eV) -0.6268487E+00 ( -17.058eV)
-0.8527471E+00 ( -23.205eV) -0.8475252E+00 ( -23.063eV)
Total PSPW energy : -0.6778165368E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379085629177922
== Center of Charge ==
spin up ( 0.0364, 0.0604, 0.1099 )
spin down ( 0.0975, -0.0552, 0.1409 )
total ( 0.0660, 0.0043, 0.1249 )
ionic ( 0.0733, -0.0173, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1658, -0.7026, 0.3893 ) au
|mu| = 0.8202 au, 2.0847 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.227324E+02
main loop : 0.303252E+02
epilogue : 0.365156E+01
total : 0.567091E+02
cputime/step: 0.618881E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.567436E+02 0.115803E+01 100.0 %
i/o time : 0.470544E+01 0.960294E-01 8.3 %
FFTs : 0.784436E+01 0.160089E+00 13.8 %
dot products : 0.969989E+00 0.197957E-01 1.7 %
geodesic : 0.274937E+01 0.561097E-01 4.8 %
ffm_dgemm : 0.311923E+00 0.636577E-02 0.5 %
fmf_dgemm : 0.244476E+01 0.498930E-01 4.3 %
mmm_dgemm : 0.506330E-02 0.103333E-03 0.0 %
m_diagonalize : 0.107214E-01 0.218805E-03 0.0 %
exchange correlation : 0.639128E+01 0.130434E+00 11.3 %
local pseudopotentials : 0.108283E+00 0.220986E-02 0.2 %
non-local pseudopotentials : 0.181824E+01 0.371070E-01 3.2 %
structure factors : 0.410267E-01 0.837279E-03 0.1 %
phase factors : 0.379076E-04 0.773624E-06 0.0 %
masking and packing : 0.246431E+01 0.502920E-01 4.3 %
queue fft : 0.110078E+02 0.224649E+00 19.4 %
queue fft (serial) : 0.425720E+01 0.868816E-01 7.5 %
queue fft (message passing): 0.646910E+01 0.132022E+00 11.4 %
non-local psp FFM : 0.557465E+00 0.113768E-01 1.0 %
non-local psp FMF : 0.118920E+01 0.242694E-01 2.1 %
non-local psp FFM A : 0.325611E-01 0.664512E-03 0.1 %
non-local psp FFM B : 0.458156E+00 0.935013E-02 0.8 %
>>> JOB COMPLETED AT Thu Jul 15 12:44:42 2021 <<<
Line search:
step= 1.00 grad=-5.5D-06 hess= 1.4D-06 energy= -67.781654 mode=downhill
new step= 2.02 predicted energy= -67.781655
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31017828 0.65389234 0.14881644
2 Cl 17.0000 -0.83549207 0.32044414 -1.78026647
3 Cl 17.0000 0.66298321 -3.05045985 1.03071913
4 Cl 17.0000 0.01813909 2.62444495 0.34821472
5 O 8.0000 0.50259071 -0.06866149 0.63706134
6 H 1.0000 0.54503535 -1.75546583 0.77618775
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.0500851109
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1519435743 -0.3327929702 -0.1078606640
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:44:42 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:45:05 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778165205E+02 -0.76852E-06 0.23645E-04
20 -0.6778165443E+02 -0.54811E-07 0.13002E-06
30 -0.6778165448E+02 -0.44636E-07 0.21877E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:45:34 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778165448E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628866835E+01 ( -0.29178E+00/electron)
hartree energy : 0.1399799232E+03 ( 0.42418E+01/electron)
exc-corr energy : -0.1493461988E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7795942885E+02 ( 0.12993E+02/ion)
kinetic (planewave) : 0.3188531202E+02 ( 0.96622E+00/electron)
V_local (planewave) : -0.3122580821E+03 ( -0.94624E+01/electron)
V_nl (planewave) : 0.9586383430E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799598463E+03 ( 0.84836E+01/electron)
V_xc. (planewave) : -0.1880232656E+02 ( -0.56977E+00/electron)
Virial Coefficient : -0.1301984401E+01
orbital energies:
-0.1309899E-01 ( -0.356eV)
-0.9223655E-01 ( -2.510eV) -0.8899332E-01 ( -2.422eV)
-0.1025686E+00 ( -2.791eV) -0.9944087E-01 ( -2.706eV)
-0.1117574E+00 ( -3.041eV) -0.1080041E+00 ( -2.939eV)
-0.1214008E+00 ( -3.304eV) -0.1126730E+00 ( -3.066eV)
-0.1224226E+00 ( -3.331eV) -0.1171861E+00 ( -3.189eV)
-0.1523096E+00 ( -4.145eV) -0.1522691E+00 ( -4.143eV)
-0.1526787E+00 ( -4.155eV) -0.1525827E+00 ( -4.152eV)
-0.2293974E+00 ( -6.242eV) -0.2092843E+00 ( -5.695eV)
-0.2478429E+00 ( -6.744eV) -0.2390349E+00 ( -6.505eV)
-0.2555987E+00 ( -6.955eV) -0.2470357E+00 ( -6.722eV)
-0.2883592E+00 ( -7.847eV) -0.2798023E+00 ( -7.614eV)
-0.3630753E+00 ( -9.880eV) -0.3553070E+00 ( -9.668eV)
-0.5596812E+00 ( -15.230eV) -0.5514193E+00 ( -15.005eV)
-0.5789480E+00 ( -15.754eV) -0.5700140E+00 ( -15.511eV)
-0.6271274E+00 ( -17.065eV) -0.6271567E+00 ( -17.066eV)
-0.8526913E+00 ( -23.203eV) -0.8474688E+00 ( -23.061eV)
Total PSPW energy : -0.6778165448E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378870711865176
== Center of Charge ==
spin up ( 0.0363, 0.0606, 0.1095 )
spin down ( 0.0974, -0.0550, 0.1404 )
total ( 0.0659, 0.0045, 0.1245 )
ionic ( 0.0732, -0.0172, 0.1408 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1663, -0.7060, 0.3903 ) au
|mu| = 0.8236 au, 2.0934 Debye
Translation force removed: ( 0.00003 -0.00011 0.00008)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000059 0.000205 0.000383 )
2 Cl ( 0.000108 -0.000067 -0.000139 )
3 Cl ( 0.000054 -0.000624 -0.000030 )
4 Cl ( -0.000061 0.000221 -0.000191 )
5 O ( -0.000248 0.000737 0.000538 )
6 H ( -0.000129 0.001100 -0.000307 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.171031E-02
|F|/nion = 0.285051E-03
max|Fatom|= 0.114915E-02 ( 0.059eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223576E+02
main loop : 0.301368E+02
epilogue : 0.434927E+01
total : 0.568437E+02
cputime/step: 0.627851E+00 ( 48 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.568772E+02 0.118494E+01 100.0 %
i/o time : 0.540799E+01 0.112666E+00 9.5 %
FFTs : 0.775390E+01 0.161540E+00 13.6 %
dot products : 0.101185E+01 0.210801E-01 1.8 %
geodesic : 0.273828E+01 0.570474E-01 4.8 %
ffm_dgemm : 0.310583E+00 0.647048E-02 0.5 %
fmf_dgemm : 0.244340E+01 0.509042E-01 4.3 %
mmm_dgemm : 0.517893E-02 0.107894E-03 0.0 %
m_diagonalize : 0.108824E-01 0.226716E-03 0.0 %
exchange correlation : 0.626560E+01 0.130533E+00 11.0 %
local pseudopotentials : 0.263689E+00 0.549353E-02 0.5 %
non-local pseudopotentials : 0.184183E+01 0.383715E-01 3.2 %
structure factors : 0.665596E-01 0.138666E-02 0.1 %
phase factors : 0.391006E-04 0.814597E-06 0.0 %
masking and packing : 0.242732E+01 0.505692E-01 4.3 %
queue fft : 0.107821E+02 0.224627E+00 19.0 %
queue fft (serial) : 0.417707E+01 0.870224E-01 7.3 %
queue fft (message passing): 0.634082E+01 0.132100E+00 11.1 %
non-local psp FFM : 0.546661E+00 0.113888E-01 1.0 %
non-local psp FMF : 0.115971E+01 0.241606E-01 2.0 %
non-local psp FFM A : 0.319808E-01 0.666267E-03 0.1 %
non-local psp FFM B : 0.450127E+00 0.937764E-02 0.8 %
>>> JOB COMPLETED AT Thu Jul 15 12:45:39 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -67.78165448 -4.9D-06 0.00110 0.00040 0.00264 0.00692 1953.9
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:45:39 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:46:02 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778165593E+02 -0.85911E-06 0.48823E-04
20 -0.6778165807E+02 -0.81000E-07 0.64709E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:46:27 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778165807E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628773020E+01 ( -0.29178E+00/electron)
hartree energy : 0.1399617517E+03 ( 0.42413E+01/electron)
exc-corr energy : -0.1493360712E+02 ( -0.45253E+00/electron)
ion-ion energy : 0.7794146749E+02 ( 0.12990E+02/ion)
kinetic (planewave) : 0.3188147514E+02 ( 0.96611E+00/electron)
V_local (planewave) : -0.3122197545E+03 ( -0.94612E+01/electron)
V_nl (planewave) : 0.9587009234E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2799235034E+03 ( 0.84825E+01/electron)
V_xc. (planewave) : -0.1880100629E+02 ( -0.56973E+00/electron)
Virial Coefficient : -0.1302017801E+01
orbital energies:
-0.1324469E-01 ( -0.360eV)
-0.9232151E-01 ( -2.512eV) -0.8907763E-01 ( -2.424eV)
-0.1026649E+00 ( -2.794eV) -0.9953855E-01 ( -2.709eV)
-0.1118392E+00 ( -3.043eV) -0.1080856E+00 ( -2.941eV)
-0.1214713E+00 ( -3.305eV) -0.1127866E+00 ( -3.069eV)
-0.1225405E+00 ( -3.335eV) -0.1172619E+00 ( -3.191eV)
-0.1521891E+00 ( -4.141eV) -0.1521486E+00 ( -4.140eV)
-0.1525611E+00 ( -4.151eV) -0.1524654E+00 ( -4.149eV)
-0.2293433E+00 ( -6.241eV) -0.2092874E+00 ( -5.695eV)
-0.2477676E+00 ( -6.742eV) -0.2389487E+00 ( -6.502eV)
-0.2556149E+00 ( -6.956eV) -0.2470362E+00 ( -6.722eV)
-0.2882810E+00 ( -7.845eV) -0.2797156E+00 ( -7.612eV)
-0.3631801E+00 ( -9.883eV) -0.3553931E+00 ( -9.671eV)
-0.5597467E+00 ( -15.232eV) -0.5514842E+00 ( -15.007eV)
-0.5790149E+00 ( -15.756eV) -0.5700813E+00 ( -15.513eV)
-0.6268316E+00 ( -17.057eV) -0.6268610E+00 ( -17.058eV)
-0.8526071E+00 ( -23.201eV) -0.8473815E+00 ( -23.059eV)
Total PSPW energy : -0.6778165807E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379000670142737
== Center of Charge ==
spin up ( 0.0365, 0.0603, 0.1098 )
spin down ( 0.0976, -0.0553, 0.1408 )
total ( 0.0661, 0.0042, 0.1248 )
ionic ( 0.0733, -0.0174, 0.1411 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1654, -0.7031, 0.3885 ) au
|mu| = 0.8202 au, 2.0846 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223685E+02
main loop : 0.255038E+02
epilogue : 0.373389E+01
total : 0.516062E+02
cputime/step: 0.622044E+00 ( 41 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.516390E+02 0.125949E+01 100.0 %
i/o time : 0.478871E+01 0.116798E+00 9.3 %
FFTs : 0.657111E+01 0.160271E+00 12.7 %
dot products : 0.817525E+00 0.199396E-01 1.6 %
geodesic : 0.237136E+01 0.578381E-01 4.6 %
ffm_dgemm : 0.267935E+00 0.653500E-02 0.5 %
fmf_dgemm : 0.211688E+01 0.516313E-01 4.1 %
mmm_dgemm : 0.441241E-02 0.107620E-03 0.0 %
m_diagonalize : 0.902676E-02 0.220165E-03 0.0 %
exchange correlation : 0.536011E+01 0.130734E+00 10.4 %
local pseudopotentials : 0.108364E+00 0.264303E-02 0.2 %
non-local pseudopotentials : 0.152068E+01 0.370897E-01 2.9 %
structure factors : 0.340441E-01 0.830345E-03 0.1 %
phase factors : 0.381460E-04 0.930390E-06 0.0 %
masking and packing : 0.208300E+01 0.508049E-01 4.0 %
queue fft : 0.919680E+01 0.224312E+00 17.8 %
queue fft (serial) : 0.356214E+01 0.868815E-01 6.9 %
queue fft (message passing): 0.540782E+01 0.131898E+00 10.5 %
non-local psp FFM : 0.470965E+00 0.114870E-01 0.9 %
non-local psp FMF : 0.991353E+00 0.241793E-01 1.9 %
non-local psp FFM A : 0.273746E-01 0.667673E-03 0.1 %
non-local psp FFM B : 0.385097E+00 0.939260E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:46:31 2021 <<<
Line search:
step= 1.00 grad=-6.0D-06 hess= 2.4D-06 energy= -67.781658 mode=downhill
new step= 1.25 predicted energy= -67.781658
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31015606 0.65394386 0.14927237
2 Cl 17.0000 -0.83552553 0.32003686 -1.78032039
3 Cl 17.0000 0.66342785 -3.05147667 1.03067384
4 Cl 17.0000 0.01833817 2.62483025 0.34721682
5 O 8.0000 0.50253316 -0.06837641 0.63935622
6 H 1.0000 0.54446041 -1.75476361 0.77453405
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 285.9778690773
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1698442982 -0.3599442468 -0.1063677686
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:46:31 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:46:54 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778165845E+02 -0.78316E-07 0.29688E-05
20 -0.6778165851E+02 -0.61518E-07 0.63022E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:47:10 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778165851E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628533798E+01 ( -0.29177E+00/electron)
hartree energy : 0.1399575119E+03 ( 0.42411E+01/electron)
exc-corr energy : -0.1493338552E+02 ( -0.45253E+00/electron)
ion-ion energy : 0.7793705480E+02 ( 0.12990E+02/ion)
kinetic (planewave) : 0.3188057805E+02 ( 0.96608E+00/electron)
V_local (planewave) : -0.3122105719E+03 ( -0.94609E+01/electron)
V_nl (planewave) : 0.9587154076E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2799150239E+03 ( 0.84823E+01/electron)
V_xc. (planewave) : -0.1880071795E+02 ( -0.56972E+00/electron)
Virial Coefficient : -0.1302018796E+01
orbital energies:
-0.1327676E-01 ( -0.361eV)
-0.9233128E-01 ( -2.512eV) -0.8908723E-01 ( -2.424eV)
-0.1026781E+00 ( -2.794eV) -0.9955175E-01 ( -2.709eV)
-0.1118505E+00 ( -3.044eV) -0.1080968E+00 ( -2.941eV)
-0.1214800E+00 ( -3.306eV) -0.1128039E+00 ( -3.070eV)
-0.1225581E+00 ( -3.335eV) -0.1172718E+00 ( -3.191eV)
-0.1521608E+00 ( -4.141eV) -0.1521204E+00 ( -4.139eV)
-0.1525336E+00 ( -4.151eV) -0.1524379E+00 ( -4.148eV)
-0.2293236E+00 ( -6.240eV) -0.2092797E+00 ( -5.695eV)
-0.2477435E+00 ( -6.741eV) -0.2389218E+00 ( -6.501eV)
-0.2556131E+00 ( -6.956eV) -0.2470310E+00 ( -6.722eV)
-0.2882582E+00 ( -7.844eV) -0.2796901E+00 ( -7.611eV)
-0.3631954E+00 ( -9.883eV) -0.3554027E+00 ( -9.671eV)
-0.5597532E+00 ( -15.232eV) -0.5514903E+00 ( -15.007eV)
-0.5790250E+00 ( -15.756eV) -0.5700916E+00 ( -15.513eV)
-0.6267574E+00 ( -17.055eV) -0.6267868E+00 ( -17.056eV)
-0.8525790E+00 ( -23.200eV) -0.8473525E+00 ( -23.058eV)
Total PSPW energy : -0.6778165851E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379069184230652
== Center of Charge ==
spin up ( 0.0366, 0.0602, 0.1099 )
spin down ( 0.0976, -0.0554, 0.1409 )
total ( 0.0662, 0.0042, 0.1249 )
ionic ( 0.0734, -0.0175, 0.1412 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1654, -0.7027, 0.3880 ) au
|mu| = 0.8195 au, 2.0830 Debye
Translation force removed: ( -0.00001 0.00009 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000514 -0.000312 0.000787 )
2 Cl ( 0.000179 -0.000261 -0.000013 )
3 Cl ( -0.000013 0.000021 -0.000143 )
4 Cl ( -0.000018 -0.000025 -0.000019 )
5 O ( -0.000711 0.000796 -0.000206 )
6 H ( 0.000005 0.000139 -0.000018 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.151801E-02
|F|/nion = 0.253002E-03
max|Fatom|= 0.108689E-02 ( 0.056eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223314E+02
main loop : 0.170824E+02
epilogue : 0.368426E+01
total : 0.430980E+02
cputime/step: 0.632681E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.431313E+02 0.159745E+01 100.0 %
i/o time : 0.474316E+01 0.175672E+00 11.0 %
FFTs : 0.441281E+01 0.163438E+00 10.2 %
dot products : 0.588101E+00 0.217815E-01 1.4 %
geodesic : 0.144680E+01 0.535851E-01 3.4 %
ffm_dgemm : 0.163767E+00 0.606544E-02 0.4 %
fmf_dgemm : 0.129743E+01 0.480530E-01 3.0 %
mmm_dgemm : 0.274229E-02 0.101566E-03 0.0 %
m_diagonalize : 0.553822E-02 0.205119E-03 0.0 %
exchange correlation : 0.352506E+01 0.130558E+00 8.2 %
local pseudopotentials : 0.263434E+00 0.975681E-02 0.6 %
non-local pseudopotentials : 0.106513E+01 0.394493E-01 2.5 %
structure factors : 0.498907E-01 0.184780E-02 0.1 %
phase factors : 0.381460E-04 0.141281E-05 0.0 %
masking and packing : 0.141344E+01 0.523495E-01 3.3 %
queue fft : 0.605859E+01 0.224392E+00 14.0 %
queue fft (serial) : 0.234789E+01 0.869589E-01 5.4 %
queue fft (message passing): 0.356307E+01 0.131966E+00 8.3 %
non-local psp FFM : 0.308436E+00 0.114236E-01 0.7 %
non-local psp FMF : 0.651170E+00 0.241174E-01 1.5 %
non-local psp FFM A : 0.180894E-01 0.669978E-03 0.0 %
non-local psp FFM B : 0.253273E+00 0.938046E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:47:14 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -67.78165851 -4.0D-06 0.00080 0.00036 0.00152 0.00434 2048.8
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:47:14 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:47:37 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778165962E+02 -0.21489E-06 0.81842E-05
20 -0.6778165996E+02 -0.86357E-07 0.69858E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:47:56 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778165996E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629900657E+01 ( -0.29182E+00/electron)
hartree energy : 0.1399677211E+03 ( 0.42414E+01/electron)
exc-corr energy : -0.1493406951E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7794841979E+02 ( 0.12991E+02/ion)
kinetic (planewave) : 0.3188386320E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3122340605E+03 ( -0.94616E+01/electron)
V_nl (planewave) : 0.9586465878E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799354422E+03 ( 0.84829E+01/electron)
V_xc. (planewave) : -0.1880161153E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302030547E+01
orbital energies:
-0.1327803E-01 ( -0.361eV)
-0.9227971E-01 ( -2.511eV) -0.8903444E-01 ( -2.423eV)
-0.1026020E+00 ( -2.792eV) -0.9947298E-01 ( -2.707eV)
-0.1118156E+00 ( -3.043eV) -0.1080654E+00 ( -2.941eV)
-0.1214479E+00 ( -3.305eV) -0.1127617E+00 ( -3.068eV)
-0.1225143E+00 ( -3.334eV) -0.1172227E+00 ( -3.190eV)
-0.1521908E+00 ( -4.141eV) -0.1521506E+00 ( -4.140eV)
-0.1525638E+00 ( -4.152eV) -0.1524687E+00 ( -4.149eV)
-0.2294513E+00 ( -6.244eV) -0.2094198E+00 ( -5.699eV)
-0.2479444E+00 ( -6.747eV) -0.2390922E+00 ( -6.506eV)
-0.2557796E+00 ( -6.960eV) -0.2471998E+00 ( -6.727eV)
-0.2882644E+00 ( -7.844eV) -0.2796882E+00 ( -7.611eV)
-0.3631930E+00 ( -9.883eV) -0.3554243E+00 ( -9.672eV)
-0.5596621E+00 ( -15.229eV) -0.5513955E+00 ( -15.004eV)
-0.5789466E+00 ( -15.754eV) -0.5700151E+00 ( -15.511eV)
-0.6268089E+00 ( -17.056eV) -0.6268385E+00 ( -17.057eV)
-0.8530653E+00 ( -23.213eV) -0.8478427E+00 ( -23.071eV)
Total PSPW energy : -0.6778165996E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378980062354017
== Center of Charge ==
spin up ( 0.0366, 0.0602, 0.1097 )
spin down ( 0.0976, -0.0555, 0.1406 )
total ( 0.0662, 0.0041, 0.1247 )
ionic ( 0.0734, -0.0175, 0.1410 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1662, -0.7026, 0.3903 ) au
|mu| = 0.8207 au, 2.0859 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223431E+02
main loop : 0.197578E+02
epilogue : 0.387167E+01
total : 0.459726E+02
cputime/step: 0.637348E+00 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.460057E+02 0.148406E+01 100.0 %
i/o time : 0.492832E+01 0.158978E+00 10.7 %
FFTs : 0.517208E+01 0.166841E+00 11.2 %
dot products : 0.612668E+00 0.197635E-01 1.3 %
geodesic : 0.172585E+01 0.556726E-01 3.8 %
ffm_dgemm : 0.192638E+00 0.621413E-02 0.4 %
fmf_dgemm : 0.153450E+01 0.494999E-01 3.3 %
mmm_dgemm : 0.318336E-02 0.102689E-03 0.0 %
m_diagonalize : 0.682711E-02 0.220229E-03 0.0 %
exchange correlation : 0.414704E+01 0.133776E+00 9.0 %
local pseudopotentials : 0.108681E+00 0.350585E-02 0.2 %
non-local pseudopotentials : 0.114385E+01 0.368983E-01 2.5 %
structure factors : 0.256592E-01 0.827716E-03 0.1 %
phase factors : 0.369539E-04 0.119206E-05 0.0 %
masking and packing : 0.164892E+01 0.531911E-01 3.6 %
queue fft : 0.723668E+01 0.233441E+00 15.7 %
queue fft (serial) : 0.270643E+01 0.873042E-01 5.9 %
queue fft (message passing): 0.436053E+01 0.140662E+00 9.5 %
non-local psp FFM : 0.349581E+00 0.112768E-01 0.8 %
non-local psp FMF : 0.750505E+00 0.242098E-01 1.6 %
non-local psp FFM A : 0.204004E-01 0.658077E-03 0.0 %
non-local psp FFM B : 0.289374E+00 0.933464E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:48:00 2021 <<<
Line search:
step= 1.00 grad=-2.6D-06 hess= 1.2D-06 energy= -67.781660 mode=downhill
new step= 1.12 predicted energy= -67.781660
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31003813 0.65389099 0.15001611
2 Cl 17.0000 -0.83514727 0.31926169 -1.78000818
3 Cl 17.0000 0.66318397 -3.05129643 1.03006557
4 Cl 17.0000 0.01832786 2.62497653 0.34713887
5 O 8.0000 0.50235811 -0.06802790 0.63880088
6 H 1.0000 0.54439345 -1.75461061 0.77471966
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.0103354485
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1723942822 -0.3693988178 -0.1179950007
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:48:00 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:48:23 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778166025E+02 -0.26612E-07 0.13062E-06
20 -0.6778166027E+02 -0.20664E-07 0.19056E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:48:39 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778166027E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9630010502E+01 ( -0.29182E+00/electron)
hartree energy : 0.1399689464E+03 ( 0.42415E+01/electron)
exc-corr energy : -0.1493415678E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7794972859E+02 ( 0.12992E+02/ion)
kinetic (planewave) : 0.3188432018E+02 ( 0.96619E+00/electron)
V_local (planewave) : -0.3122368752E+03 ( -0.94617E+01/electron)
V_nl (planewave) : 0.9586376550E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799378928E+03 ( 0.84830E+01/electron)
V_xc. (planewave) : -0.1880172482E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302029664E+01
orbital energies:
-0.1326640E-01 ( -0.361eV)
-0.9225493E-01 ( -2.510eV) -0.8900870E-01 ( -2.422eV)
-0.1025776E+00 ( -2.791eV) -0.9944835E-01 ( -2.706eV)
-0.1117907E+00 ( -3.042eV) -0.1080409E+00 ( -2.940eV)
-0.1214240E+00 ( -3.304eV) -0.1127469E+00 ( -3.068eV)
-0.1225021E+00 ( -3.333eV) -0.1171957E+00 ( -3.189eV)
-0.1522168E+00 ( -4.142eV) -0.1521766E+00 ( -4.141eV)
-0.1525903E+00 ( -4.152eV) -0.1524953E+00 ( -4.150eV)
-0.2294773E+00 ( -6.244eV) -0.2094460E+00 ( -5.699eV)
-0.2479729E+00 ( -6.748eV) -0.2391201E+00 ( -6.507eV)
-0.2557920E+00 ( -6.961eV) -0.2472130E+00 ( -6.727eV)
-0.2882759E+00 ( -7.844eV) -0.2797032E+00 ( -7.611eV)
-0.3632027E+00 ( -9.883eV) -0.3554413E+00 ( -9.672eV)
-0.5596341E+00 ( -15.229eV) -0.5513655E+00 ( -15.004eV)
-0.5789148E+00 ( -15.753eV) -0.5699811E+00 ( -15.510eV)
-0.6268396E+00 ( -17.057eV) -0.6268692E+00 ( -17.058eV)
-0.8531230E+00 ( -23.215eV) -0.8479035E+00 ( -23.073eV)
Total PSPW energy : -0.6778166027E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378911582438413
== Center of Charge ==
spin up ( 0.0365, 0.0602, 0.1097 )
spin down ( 0.0976, -0.0554, 0.1406 )
total ( 0.0661, 0.0041, 0.1247 )
ionic ( 0.0734, -0.0175, 0.1410 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1665, -0.7036, 0.3914 ) au
|mu| = 0.8222 au, 2.0897 Debye
Translation force removed: ( 0.00003 0.00000 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000349 0.000477 0.000082 )
2 Cl ( 0.000235 -0.000422 0.000126 )
3 Cl ( -0.000106 0.000094 -0.000301 )
4 Cl ( -0.000060 0.000090 -0.000105 )
5 O ( 0.000118 0.000133 0.000556 )
6 H ( -0.000054 0.000238 -0.000045 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.106814E-02
|F|/nion = 0.178024E-03
max|Fatom|= 0.596549E-03 ( 0.031eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223276E+02
main loop : 0.170866E+02
epilogue : 0.361578E+01
total : 0.430300E+02
cputime/step: 0.632839E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.430631E+02 0.159493E+01 100.0 %
i/o time : 0.467368E+01 0.173099E+00 10.9 %
FFTs : 0.441693E+01 0.163590E+00 10.3 %
dot products : 0.591934E+00 0.219235E-01 1.4 %
geodesic : 0.144964E+01 0.536903E-01 3.4 %
ffm_dgemm : 0.165257E+00 0.612061E-02 0.4 %
fmf_dgemm : 0.129995E+01 0.481463E-01 3.0 %
mmm_dgemm : 0.272346E-02 0.100869E-03 0.0 %
m_diagonalize : 0.576186E-02 0.213402E-03 0.0 %
exchange correlation : 0.353125E+01 0.130787E+00 8.2 %
local pseudopotentials : 0.264179E+00 0.978441E-02 0.6 %
non-local pseudopotentials : 0.106422E+01 0.394156E-01 2.5 %
structure factors : 0.501606E-01 0.185780E-02 0.1 %
phase factors : 0.381460E-04 0.141281E-05 0.0 %
masking and packing : 0.141414E+01 0.523757E-01 3.3 %
queue fft : 0.606156E+01 0.224502E+00 14.1 %
queue fft (serial) : 0.234928E+01 0.870104E-01 5.5 %
queue fft (message passing): 0.356451E+01 0.132019E+00 8.3 %
non-local psp FFM : 0.305590E+00 0.113181E-01 0.7 %
non-local psp FMF : 0.651457E+00 0.241280E-01 1.5 %
non-local psp FFM A : 0.178543E-01 0.661272E-03 0.0 %
non-local psp FFM B : 0.252498E+00 0.935179E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:48:43 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -67.78166027 -1.8D-06 0.00056 0.00025 0.00069 0.00146 2137.9
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:48:43 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:49:06 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778166076E+02 -0.56611E-06 0.17193E-04
20 -0.6778166230E+02 -0.73794E-07 0.71009E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:49:29 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778166230E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629369087E+01 ( -0.29180E+00/electron)
hartree energy : 0.1399753008E+03 ( 0.42417E+01/electron)
exc-corr energy : -0.1493411491E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7795545255E+02 ( 0.12993E+02/ion)
kinetic (planewave) : 0.3188377207E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3122486695E+03 ( -0.94621E+01/electron)
V_nl (planewave) : 0.9586596658E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799506017E+03 ( 0.84834E+01/electron)
V_xc. (planewave) : -0.1880166998E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302014739E+01
orbital energies:
-0.1324998E-01 ( -0.361eV)
-0.9228110E-01 ( -2.511eV) -0.8903566E-01 ( -2.423eV)
-0.1026053E+00 ( -2.792eV) -0.9947634E-01 ( -2.707eV)
-0.1118002E+00 ( -3.042eV) -0.1080501E+00 ( -2.940eV)
-0.1214380E+00 ( -3.305eV) -0.1127514E+00 ( -3.068eV)
-0.1225047E+00 ( -3.334eV) -0.1172138E+00 ( -3.190eV)
-0.1521914E+00 ( -4.141eV) -0.1521509E+00 ( -4.140eV)
-0.1525644E+00 ( -4.152eV) -0.1524689E+00 ( -4.149eV)
-0.2294210E+00 ( -6.243eV) -0.2093772E+00 ( -5.697eV)
-0.2478925E+00 ( -6.746eV) -0.2390510E+00 ( -6.505eV)
-0.2557038E+00 ( -6.958eV) -0.2471248E+00 ( -6.725eV)
-0.2882945E+00 ( -7.845eV) -0.2797303E+00 ( -7.612eV)
-0.3631725E+00 ( -9.883eV) -0.3554027E+00 ( -9.671eV)
-0.5596904E+00 ( -15.230eV) -0.5514234E+00 ( -15.005eV)
-0.5789439E+00 ( -15.754eV) -0.5700076E+00 ( -15.511eV)
-0.6268539E+00 ( -17.058eV) -0.6268835E+00 ( -17.059eV)
-0.8529170E+00 ( -23.209eV) -0.8476969E+00 ( -23.067eV)
Total PSPW energy : -0.6778166230E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378993021846163
== Center of Charge ==
spin up ( 0.0366, 0.0601, 0.1096 )
spin down ( 0.0976, -0.0556, 0.1405 )
total ( 0.0662, 0.0040, 0.1246 )
ionic ( 0.0734, -0.0176, 0.1409 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1659, -0.7032, 0.3901 ) au
|mu| = 0.8211 au, 2.0868 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223442E+02
main loop : 0.236805E+02
epilogue : 0.386500E+01
total : 0.498897E+02
cputime/step: 0.623172E+00 ( 38 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.499234E+02 0.131377E+01 100.0 %
i/o time : 0.492267E+01 0.129544E+00 9.9 %
FFTs : 0.612042E+01 0.161064E+00 12.3 %
dot products : 0.744900E+00 0.196026E-01 1.5 %
geodesic : 0.220909E+01 0.581340E-01 4.4 %
ffm_dgemm : 0.251681E+00 0.662319E-02 0.5 %
fmf_dgemm : 0.197150E+01 0.518814E-01 3.9 %
mmm_dgemm : 0.407720E-02 0.107295E-03 0.0 %
m_diagonalize : 0.872254E-02 0.229540E-03 0.0 %
exchange correlation : 0.497015E+01 0.130793E+00 10.0 %
local pseudopotentials : 0.108308E+00 0.285021E-02 0.2 %
non-local pseudopotentials : 0.140486E+01 0.369700E-01 2.8 %
structure factors : 0.324613E-01 0.854244E-03 0.1 %
phase factors : 0.379086E-04 0.997594E-06 0.0 %
masking and packing : 0.194795E+01 0.512617E-01 3.9 %
queue fft : 0.852761E+01 0.224411E+00 17.1 %
queue fft (serial) : 0.330341E+01 0.869319E-01 6.6 %
queue fft (message passing): 0.501624E+01 0.132006E+00 10.0 %
non-local psp FFM : 0.428452E+00 0.112750E-01 0.9 %
non-local psp FMF : 0.920517E+00 0.242241E-01 1.8 %
non-local psp FFM A : 0.254360E-01 0.669368E-03 0.1 %
non-local psp FFM B : 0.355292E+00 0.934980E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:49:33 2021 <<<
Line search:
step= 1.00 grad=-3.5D-06 hess= 1.4D-06 energy= -67.781662 mode=downhill
new step= 1.21 predicted energy= -67.781662
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31011722 0.65404672 0.15019722
2 Cl 17.0000 -0.83456829 0.31784151 -1.77892312
3 Cl 17.0000 0.66273499 -3.05090846 1.02844677
4 Cl 17.0000 0.01831724 2.62545279 0.34650539
5 O 8.0000 0.50239983 -0.06789988 0.63962961
6 H 1.0000 0.54431143 -1.75433841 0.77487704
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.0463237526
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1758086894 -0.3830432888 -0.1406125863
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:49:33 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:49:56 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778166275E+02 -0.42351E-07 0.75162E-06
20 -0.6778166279E+02 -0.43081E-07 0.28266E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:50:12 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778166279E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629306852E+01 ( -0.29180E+00/electron)
hartree energy : 0.1399765440E+03 ( 0.42417E+01/electron)
exc-corr energy : -0.1493410872E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7795663469E+02 ( 0.12993E+02/ion)
kinetic (planewave) : 0.3188366500E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3122510266E+03 ( -0.94622E+01/electron)
V_nl (planewave) : 0.9586628853E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799530879E+03 ( 0.84834E+01/electron)
V_xc. (planewave) : -0.1880166206E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302013801E+01
orbital energies:
-0.1324941E-01 ( -0.361eV)
-0.9228566E-01 ( -2.511eV) -0.8904039E-01 ( -2.423eV)
-0.1026105E+00 ( -2.792eV) -0.9948170E-01 ( -2.707eV)
-0.1118017E+00 ( -3.042eV) -0.1080516E+00 ( -2.940eV)
-0.1214407E+00 ( -3.305eV) -0.1127536E+00 ( -3.068eV)
-0.1225059E+00 ( -3.334eV) -0.1172167E+00 ( -3.190eV)
-0.1521871E+00 ( -4.141eV) -0.1521466E+00 ( -4.140eV)
-0.1525601E+00 ( -4.151eV) -0.1524646E+00 ( -4.149eV)
-0.2294144E+00 ( -6.243eV) -0.2093683E+00 ( -5.697eV)
-0.2478825E+00 ( -6.745eV) -0.2390422E+00 ( -6.505eV)
-0.2556900E+00 ( -6.958eV) -0.2471108E+00 ( -6.724eV)
-0.2883030E+00 ( -7.845eV) -0.2797410E+00 ( -7.612eV)
-0.3631733E+00 ( -9.883eV) -0.3554016E+00 ( -9.671eV)
-0.5597006E+00 ( -15.230eV) -0.5514342E+00 ( -15.005eV)
-0.5789497E+00 ( -15.754eV) -0.5700129E+00 ( -15.511eV)
-0.6268564E+00 ( -17.058eV) -0.6268859E+00 ( -17.059eV)
-0.8528819E+00 ( -23.208eV) -0.8476616E+00 ( -23.066eV)
Total PSPW energy : -0.6778166279E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379011776720262
== Center of Charge ==
spin up ( 0.0366, 0.0601, 0.1096 )
spin down ( 0.0977, -0.0556, 0.1405 )
total ( 0.0662, 0.0040, 0.1246 )
ionic ( 0.0734, -0.0176, 0.1409 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1657, -0.7034, 0.3896 ) au
|mu| = 0.8210 au, 2.0866 Debye
Translation force removed: ( 0.00002 -0.00003 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000064 0.000118 0.000307 )
2 Cl ( 0.000126 -0.000178 -0.000001 )
3 Cl ( -0.000020 -0.000102 -0.000140 )
4 Cl ( -0.000034 0.000028 -0.000066 )
5 O ( -0.000199 0.000402 0.000236 )
6 H ( -0.000058 0.000479 -0.000108 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.835628E-03
|F|/nion = 0.139271E-03
max|Fatom|= 0.507411E-03 ( 0.026eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223334E+02
main loop : 0.165350E+02
epilogue : 0.366277E+01
total : 0.425312E+02
cputime/step: 0.635961E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.425653E+02 0.163713E+01 100.0 %
i/o time : 0.472501E+01 0.181731E+00 11.1 %
FFTs : 0.425111E+01 0.163504E+00 10.0 %
dot products : 0.579544E+00 0.222901E-01 1.4 %
geodesic : 0.141878E+01 0.545683E-01 3.3 %
ffm_dgemm : 0.166600E+00 0.640769E-02 0.4 %
fmf_dgemm : 0.126834E+01 0.487823E-01 3.0 %
mmm_dgemm : 0.265789E-02 0.102227E-03 0.0 %
m_diagonalize : 0.589061E-02 0.226562E-03 0.0 %
exchange correlation : 0.340067E+01 0.130795E+00 8.0 %
local pseudopotentials : 0.265169E+00 0.101988E-01 0.6 %
non-local pseudopotentials : 0.102490E+01 0.394193E-01 2.4 %
structure factors : 0.484897E-01 0.186499E-02 0.1 %
phase factors : 0.412464E-04 0.158640E-05 0.0 %
masking and packing : 0.136297E+01 0.524221E-01 3.2 %
queue fft : 0.583626E+01 0.224471E+00 13.7 %
queue fft (serial) : 0.226430E+01 0.870885E-01 5.3 %
queue fft (message passing): 0.343004E+01 0.131924E+00 8.1 %
non-local psp FFM : 0.294483E+00 0.113263E-01 0.7 %
non-local psp FMF : 0.626618E+00 0.241007E-01 1.5 %
non-local psp FFM A : 0.174276E-01 0.670291E-03 0.0 %
non-local psp FFM B : 0.243531E+00 0.936657E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:50:16 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -67.78166279 -2.5D-06 0.00048 0.00020 0.00126 0.00306 2230.5
ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:50:16 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:50:38 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778166380E+02 -0.16410E-06 0.40737E-05
20 -0.6778166402E+02 -0.95041E-07 0.24135E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:50:56 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778166402E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629526700E+01 ( -0.29180E+00/electron)
hartree energy : 0.1399782013E+03 ( 0.42418E+01/electron)
exc-corr energy : -0.1493409221E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7795851293E+02 ( 0.12993E+02/ion)
kinetic (planewave) : 0.3188371609E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3122545769E+03 ( -0.94623E+01/electron)
V_nl (planewave) : 0.9586574720E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799564027E+03 ( 0.84835E+01/electron)
V_xc. (planewave) : -0.1880164330E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302020212E+01
orbital energies:
-0.1327050E-01 ( -0.361eV)
-0.9229341E-01 ( -2.511eV) -0.8904809E-01 ( -2.423eV)
-0.1026149E+00 ( -2.792eV) -0.9948590E-01 ( -2.707eV)
-0.1118096E+00 ( -3.043eV) -0.1080604E+00 ( -2.940eV)
-0.1214502E+00 ( -3.305eV) -0.1127674E+00 ( -3.069eV)
-0.1225190E+00 ( -3.334eV) -0.1172238E+00 ( -3.190eV)
-0.1521624E+00 ( -4.141eV) -0.1521219E+00 ( -4.139eV)
-0.1525359E+00 ( -4.151eV) -0.1524405E+00 ( -4.148eV)
-0.2294228E+00 ( -6.243eV) -0.2093939E+00 ( -5.698eV)
-0.2479097E+00 ( -6.746eV) -0.2390575E+00 ( -6.505eV)
-0.2557254E+00 ( -6.959eV) -0.2471437E+00 ( -6.725eV)
-0.2882905E+00 ( -7.845eV) -0.2797235E+00 ( -7.612eV)
-0.3631927E+00 ( -9.883eV) -0.3554220E+00 ( -9.672eV)
-0.5597055E+00 ( -15.230eV) -0.5514395E+00 ( -15.006eV)
-0.5789541E+00 ( -15.754eV) -0.5700174E+00 ( -15.511eV)
-0.6267984E+00 ( -17.056eV) -0.6268280E+00 ( -17.057eV)
-0.8529592E+00 ( -23.210eV) -0.8477391E+00 ( -23.068eV)
Total PSPW energy : -0.6778166402E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378991986922195
== Center of Charge ==
spin up ( 0.0367, 0.0599, 0.1096 )
spin down ( 0.0977, -0.0557, 0.1405 )
total ( 0.0663, 0.0038, 0.1246 )
ionic ( 0.0735, -0.0178, 0.1409 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1658, -0.7030, 0.3895 ) au
|mu| = 0.8206 au, 2.0856 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223323E+02
main loop : 0.174282E+02
epilogue : 0.372634E+01
total : 0.434868E+02
cputime/step: 0.622435E+00 ( 28 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.435201E+02 0.155429E+01 100.0 %
i/o time : 0.477229E+01 0.170439E+00 11.0 %
FFTs : 0.452424E+01 0.161580E+00 10.4 %
dot products : 0.545640E+00 0.194871E-01 1.3 %
geodesic : 0.154399E+01 0.551426E-01 3.5 %
ffm_dgemm : 0.178816E+00 0.638630E-02 0.4 %
fmf_dgemm : 0.137536E+01 0.491199E-01 3.2 %
mmm_dgemm : 0.290942E-02 0.103908E-03 0.0 %
m_diagonalize : 0.639009E-02 0.228218E-03 0.0 %
exchange correlation : 0.365132E+01 0.130404E+00 8.4 %
local pseudopotentials : 0.108312E+00 0.386828E-02 0.2 %
non-local pseudopotentials : 0.102966E+01 0.367736E-01 2.4 %
structure factors : 0.236963E-01 0.846297E-03 0.1 %
phase factors : 0.369549E-04 0.131982E-05 0.0 %
masking and packing : 0.145753E+01 0.520548E-01 3.3 %
queue fft : 0.629965E+01 0.224987E+00 14.5 %
queue fft (serial) : 0.242473E+01 0.865974E-01 5.6 %
queue fft (message passing): 0.372163E+01 0.132915E+00 8.6 %
non-local psp FFM : 0.312764E+00 0.111701E-01 0.7 %
non-local psp FMF : 0.675645E+00 0.241302E-01 1.6 %
non-local psp FFM A : 0.181764E-01 0.649159E-03 0.0 %
non-local psp FFM B : 0.260537E+00 0.930489E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:50:59 2021 <<<
Line search:
step= 1.00 grad=-1.3D-06 hess= 4.0D-08 energy= -67.781664 mode=restrict
new step= 4.00 predicted energy= -67.781667
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31006369 0.65418737 0.15141222
2 Cl 17.0000 -0.83361740 0.31552748 -1.77758023
3 Cl 17.0000 0.66249456 -3.05116634 1.02660234
4 Cl 17.0000 0.01844704 2.62598082 0.34534657
5 O 8.0000 0.50225447 -0.06723466 0.64106176
6 H 1.0000 0.54356301 -1.75310040 0.77389025
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.0747176662
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1997971340 -0.4347127971 -0.1603901451
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:51:00 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:51:22 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778166375E+02 -0.13006E-05 0.36566E-04
20 -0.6778166749E+02 -0.80718E-07 0.16534E-06
30 -0.6778166756E+02 -0.66157E-07 0.20102E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:51:52 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778166756E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629958702E+01 ( -0.29182E+00/electron)
hartree energy : 0.1399833797E+03 ( 0.42419E+01/electron)
exc-corr energy : -0.1493404026E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7796412927E+02 ( 0.12994E+02/ion)
kinetic (planewave) : 0.3188392118E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3122655267E+03 ( -0.94626E+01/electron)
V_nl (planewave) : 0.9586469220E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799667594E+03 ( 0.84838E+01/electron)
V_xc. (planewave) : -0.1880158182E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302031819E+01
orbital energies:
-0.1332729E-01 ( -0.363eV)
-0.9231287E-01 ( -2.512eV) -0.8906688E-01 ( -2.424eV)
-0.1026288E+00 ( -2.793eV) -0.9949976E-01 ( -2.708eV)
-0.1118234E+00 ( -3.043eV) -0.1080763E+00 ( -2.941eV)
-0.1214687E+00 ( -3.305eV) -0.1128045E+00 ( -3.070eV)
-0.1225581E+00 ( -3.335eV) -0.1172357E+00 ( -3.190eV)
-0.1520698E+00 ( -4.138eV) -0.1520294E+00 ( -4.137eV)
-0.1524453E+00 ( -4.148eV) -0.1523504E+00 ( -4.146eV)
-0.2294432E+00 ( -6.244eV) -0.2094703E+00 ( -5.700eV)
-0.2479951E+00 ( -6.748eV) -0.2391071E+00 ( -6.506eV)
-0.2558225E+00 ( -6.961eV) -0.2472339E+00 ( -6.728eV)
-0.2882446E+00 ( -7.844eV) -0.2796637E+00 ( -7.610eV)
-0.3632499E+00 ( -9.885eV) -0.3554838E+00 ( -9.673eV)
-0.5597198E+00 ( -15.231eV) -0.5514533E+00 ( -15.006eV)
-0.5789537E+00 ( -15.754eV) -0.5700151E+00 ( -15.511eV)
-0.6266001E+00 ( -17.051eV) -0.6266297E+00 ( -17.052eV)
-0.8531967E+00 ( -23.217eV) -0.8479790E+00 ( -23.075eV)
Total PSPW energy : -0.6778166756E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378905282536834
== Center of Charge ==
spin up ( 0.0369, 0.0595, 0.1097 )
spin down ( 0.0979, -0.0562, 0.1405 )
total ( 0.0665, 0.0034, 0.1246 )
ionic ( 0.0737, -0.0182, 0.1409 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1652, -0.7010, 0.3891 ) au
|mu| = 0.8185 au, 2.0804 Debye
Translation force removed: ( 0.00000 0.00014 0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000306 0.000336 -0.000010 )
2 Cl ( 0.000079 -0.000213 -0.000107 )
3 Cl ( -0.000027 0.000243 -0.000190 )
4 Cl ( -0.000055 -0.000142 -0.000105 )
5 O ( 0.000234 0.000012 0.000890 )
6 H ( 0.000024 -0.000171 -0.000039 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.113062E-02
|F|/nion = 0.188437E-03
max|Fatom|= 0.920511E-03 ( 0.047eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223225E+02
main loop : 0.301166E+02
epilogue : 0.434656E+01
total : 0.567857E+02
cputime/step: 0.627429E+00 ( 48 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.568181E+02 0.118371E+01 100.0 %
i/o time : 0.539640E+01 0.112425E+00 9.5 %
FFTs : 0.777223E+01 0.161921E+00 13.7 %
dot products : 0.102419E+01 0.213372E-01 1.8 %
geodesic : 0.273115E+01 0.568990E-01 4.8 %
ffm_dgemm : 0.312736E+00 0.651533E-02 0.6 %
fmf_dgemm : 0.242591E+01 0.505399E-01 4.3 %
mmm_dgemm : 0.521564E-02 0.108659E-03 0.0 %
m_diagonalize : 0.108652E-01 0.226358E-03 0.0 %
exchange correlation : 0.627736E+01 0.130778E+00 11.0 %
local pseudopotentials : 0.264827E+00 0.551722E-02 0.5 %
non-local pseudopotentials : 0.183835E+01 0.382989E-01 3.2 %
structure factors : 0.619102E-01 0.128980E-02 0.1 %
phase factors : 0.390996E-04 0.814576E-06 0.0 %
masking and packing : 0.245567E+01 0.511598E-01 4.3 %
queue fft : 0.107753E+02 0.224486E+00 19.0 %
queue fft (serial) : 0.415361E+01 0.865336E-01 7.3 %
queue fft (message passing): 0.635925E+01 0.132484E+00 11.2 %
non-local psp FFM : 0.544756E+00 0.113491E-01 1.0 %
non-local psp FMF : 0.116230E+01 0.242146E-01 2.0 %
non-local psp FFM A : 0.314787E-01 0.655806E-03 0.1 %
non-local psp FFM B : 0.450750E+00 0.939063E-02 0.8 %
>>> JOB COMPLETED AT Thu Jul 15 12:51:56 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -67.78166756 -4.8D-06 0.00089 0.00027 0.00201 0.00437 2330.9
ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:51:56 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:52:19 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778166864E+02 -0.25559E-06 0.11281E-04
20 -0.6778166914E+02 -0.82032E-07 0.10767E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:52:40 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778166914E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629245999E+01 ( -0.29180E+00/electron)
hartree energy : 0.1399832155E+03 ( 0.42419E+01/electron)
exc-corr energy : -0.1493386817E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7796330807E+02 ( 0.12994E+02/ion)
kinetic (planewave) : 0.3188282360E+02 ( 0.96615E+00/electron)
V_local (planewave) : -0.3122639164E+03 ( -0.94625E+01/electron)
V_nl (planewave) : 0.9586768269E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2799664310E+03 ( 0.84838E+01/electron)
V_xc. (planewave) : -0.1880135245E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302019862E+01
orbital energies:
-0.1334277E-01 ( -0.363eV)
-0.9233404E-01 ( -2.513eV) -0.8908864E-01 ( -2.424eV)
-0.1026508E+00 ( -2.793eV) -0.9952208E-01 ( -2.708eV)
-0.1118357E+00 ( -3.043eV) -0.1080867E+00 ( -2.941eV)
-0.1214811E+00 ( -3.306eV) -0.1128100E+00 ( -3.070eV)
-0.1225605E+00 ( -3.335eV) -0.1172522E+00 ( -3.191eV)
-0.1520644E+00 ( -4.138eV) -0.1520238E+00 ( -4.137eV)
-0.1524401E+00 ( -4.148eV) -0.1523446E+00 ( -4.146eV)
-0.2293868E+00 ( -6.242eV) -0.2093881E+00 ( -5.698eV)
-0.2478735E+00 ( -6.745eV) -0.2390052E+00 ( -6.504eV)
-0.2557383E+00 ( -6.959eV) -0.2471491E+00 ( -6.725eV)
-0.2882637E+00 ( -7.844eV) -0.2796984E+00 ( -7.611eV)
-0.3632225E+00 ( -9.884eV) -0.3554447E+00 ( -9.672eV)
-0.5597439E+00 ( -15.232eV) -0.5514771E+00 ( -15.007eV)
-0.5789834E+00 ( -15.755eV) -0.5700452E+00 ( -15.512eV)
-0.6266520E+00 ( -17.052eV) -0.6266816E+00 ( -17.053eV)
-0.8529375E+00 ( -23.210eV) -0.8477176E+00 ( -23.068eV)
Total PSPW energy : -0.6778166914E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379000027686693
== Center of Charge ==
spin up ( 0.0369, 0.0595, 0.1096 )
spin down ( 0.0979, -0.0562, 0.1404 )
total ( 0.0665, 0.0034, 0.1245 )
ionic ( 0.0737, -0.0182, 0.1408 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1647, -0.7007, 0.3878 ) au
|mu| = 0.8176 au, 2.0780 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223361E+02
main loop : 0.209772E+02
epilogue : 0.380764E+01
total : 0.471210E+02
cputime/step: 0.635672E+00 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.471530E+02 0.142888E+01 100.0 %
i/o time : 0.485406E+01 0.147093E+00 10.3 %
FFTs : 0.540064E+01 0.163656E+00 11.5 %
dot products : 0.682975E+00 0.206962E-01 1.4 %
geodesic : 0.185990E+01 0.563607E-01 3.9 %
ffm_dgemm : 0.209906E+00 0.636078E-02 0.4 %
fmf_dgemm : 0.163266E+01 0.494747E-01 3.5 %
mmm_dgemm : 0.346065E-02 0.104868E-03 0.0 %
m_diagonalize : 0.718068E-02 0.217596E-03 0.0 %
exchange correlation : 0.435767E+01 0.132051E+00 9.2 %
local pseudopotentials : 0.108293E+00 0.328161E-02 0.2 %
non-local pseudopotentials : 0.122077E+01 0.369931E-01 2.6 %
structure factors : 0.267571E-01 0.810823E-03 0.1 %
phase factors : 0.288486E-04 0.874201E-06 0.0 %
masking and packing : 0.179028E+01 0.542509E-01 3.8 %
queue fft : 0.777117E+01 0.235490E+00 16.5 %
queue fft (serial) : 0.285046E+01 0.863776E-01 6.0 %
queue fft (message passing): 0.473900E+01 0.143606E+00 10.1 %
non-local psp FFM : 0.380430E+00 0.115282E-01 0.8 %
non-local psp FMF : 0.792719E+00 0.240218E-01 1.7 %
non-local psp FFM A : 0.214773E-01 0.650828E-03 0.0 %
non-local psp FFM B : 0.307127E+00 0.930688E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:52:44 2021 <<<
Line search:
step= 1.00 grad=-2.2D-06 hess= 6.1D-07 energy= -67.781669 mode=downhill
new step= 1.81 predicted energy= -67.781670
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31016047 0.65435991 0.15153811
2 Cl 17.0000 -0.83361744 0.31471506 -1.77751835
3 Cl 17.0000 0.66213734 -3.05047367 1.02523733
4 Cl 17.0000 0.01860718 2.62590400 0.34476510
5 O 8.0000 0.50234871 -0.06714910 0.64254790
6 H 1.0000 0.54376268 -1.75316192 0.77416282
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.0845780261
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1941691028 -0.4378942896 -0.1965238401
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:52:44 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:53:06 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778166945E+02 -0.22451E-06 0.74598E-05
20 -0.6778166983E+02 -0.98221E-07 0.67744E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:53:25 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778166983E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628555259E+01 ( -0.29177E+00/electron)
hartree energy : 0.1399831934E+03 ( 0.42419E+01/electron)
exc-corr energy : -0.1493373741E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7796263844E+02 ( 0.12994E+02/ion)
kinetic (planewave) : 0.3188195056E+02 ( 0.96612E+00/electron)
V_local (planewave) : -0.3122627207E+03 ( -0.94625E+01/electron)
V_nl (planewave) : 0.9587005925E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2799663867E+03 ( 0.84838E+01/electron)
V_xc. (planewave) : -0.1880117775E+02 ( -0.56973E+00/electron)
Virial Coefficient : -0.1302006467E+01
orbital energies:
-0.1335196E-01 ( -0.363eV)
-0.9234731E-01 ( -2.513eV) -0.8910257E-01 ( -2.425eV)
-0.1026654E+00 ( -2.794eV) -0.9953717E-01 ( -2.709eV)
-0.1118422E+00 ( -3.043eV) -0.1080914E+00 ( -2.941eV)
-0.1214869E+00 ( -3.306eV) -0.1128095E+00 ( -3.070eV)
-0.1225571E+00 ( -3.335eV) -0.1172619E+00 ( -3.191eV)
-0.1520583E+00 ( -4.138eV) -0.1520176E+00 ( -4.137eV)
-0.1524341E+00 ( -4.148eV) -0.1523382E+00 ( -4.145eV)
-0.2293353E+00 ( -6.241eV) -0.2093147E+00 ( -5.696eV)
-0.2477727E+00 ( -6.742eV) -0.2389210E+00 ( -6.501eV)
-0.2556652E+00 ( -6.957eV) -0.2470750E+00 ( -6.723eV)
-0.2882765E+00 ( -7.844eV) -0.2797224E+00 ( -7.612eV)
-0.3631941E+00 ( -9.883eV) -0.3554061E+00 ( -9.671eV)
-0.5597604E+00 ( -15.232eV) -0.5514937E+00 ( -15.007eV)
-0.5790036E+00 ( -15.756eV) -0.5700662E+00 ( -15.512eV)
-0.6266940E+00 ( -17.053eV) -0.6267235E+00 ( -17.054eV)
-0.8527256E+00 ( -23.204eV) -0.8475035E+00 ( -23.062eV)
Total PSPW energy : -0.6778166983E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379113904033090
== Center of Charge ==
spin up ( 0.0369, 0.0594, 0.1096 )
spin down ( 0.0979, -0.0562, 0.1403 )
total ( 0.0665, 0.0034, 0.1245 )
ionic ( 0.0736, -0.0182, 0.1407 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1644, -0.7003, 0.3871 ) au
|mu| = 0.8169 au, 2.0762 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000428 -0.000211 0.000554 )
2 Cl ( 0.000130 -0.000232 0.000106 )
3 Cl ( -0.000044 0.000027 -0.000233 )
4 Cl ( 0.000000 -0.000004 -0.000026 )
5 O ( -0.000505 0.000566 -0.000076 )
6 H ( -0.000033 0.000398 -0.000057 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.119023E-02
|F|/nion = 0.198372E-03
max|Fatom|= 0.761879E-03 ( 0.039eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223282E+02
main loop : 0.196020E+02
epilogue : 0.363736E+01
total : 0.455675E+02
cputime/step: 0.632321E+00 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.456004E+02 0.147098E+01 100.0 %
i/o time : 0.469126E+01 0.151331E+00 10.3 %
FFTs : 0.506384E+01 0.163350E+00 11.1 %
dot products : 0.691775E+00 0.223153E-01 1.5 %
geodesic : 0.171015E+01 0.551660E-01 3.8 %
ffm_dgemm : 0.195130E+00 0.629452E-02 0.4 %
fmf_dgemm : 0.152172E+01 0.490879E-01 3.3 %
mmm_dgemm : 0.324059E-02 0.104535E-03 0.0 %
m_diagonalize : 0.664496E-02 0.214353E-03 0.0 %
exchange correlation : 0.404808E+01 0.130583E+00 8.9 %
local pseudopotentials : 0.263831E+00 0.851068E-02 0.6 %
non-local pseudopotentials : 0.121745E+01 0.392727E-01 2.7 %
structure factors : 0.499152E-01 0.161017E-02 0.1 %
phase factors : 0.381470E-04 0.123055E-05 0.0 %
masking and packing : 0.161173E+01 0.519913E-01 3.5 %
queue fft : 0.695565E+01 0.224376E+00 15.3 %
queue fft (serial) : 0.268490E+01 0.866097E-01 5.9 %
queue fft (message passing): 0.410165E+01 0.132311E+00 9.0 %
non-local psp FFM : 0.356921E+00 0.115136E-01 0.8 %
non-local psp FMF : 0.751628E+00 0.242461E-01 1.6 %
non-local psp FFM A : 0.208374E-01 0.672175E-03 0.0 %
non-local psp FFM B : 0.291003E+00 0.938721E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:53:29 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -67.78166983 -2.3D-06 0.00057 0.00028 0.00108 0.00281 2423.7
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:53:29 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:53:52 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167060E+02 -0.24909E-06 0.58951E-05
20 -0.6778167127E+02 -0.76435E-07 0.29770E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:54:13 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167127E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629107686E+01 ( -0.29179E+00/electron)
hartree energy : 0.1399932893E+03 ( 0.42422E+01/electron)
exc-corr energy : -0.1493418694E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7797314539E+02 ( 0.12996E+02/ion)
kinetic (planewave) : 0.3188394905E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3122844522E+03 ( -0.94632E+01/electron)
V_nl (planewave) : 0.9586584145E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2799865785E+03 ( 0.84844E+01/electron)
V_xc. (planewave) : -0.1880176723E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1302004864E+01
orbital energies:
-0.1332249E-01 ( -0.363eV)
-0.9230541E-01 ( -2.512eV) -0.8906034E-01 ( -2.423eV)
-0.1026134E+00 ( -2.792eV) -0.9948425E-01 ( -2.707eV)
-0.1118095E+00 ( -3.043eV) -0.1080608E+00 ( -2.941eV)
-0.1214574E+00 ( -3.305eV) -0.1127764E+00 ( -3.069eV)
-0.1225236E+00 ( -3.334eV) -0.1172249E+00 ( -3.190eV)
-0.1520727E+00 ( -4.138eV) -0.1520320E+00 ( -4.137eV)
-0.1524488E+00 ( -4.148eV) -0.1523532E+00 ( -4.146eV)
-0.2294014E+00 ( -6.242eV) -0.2093881E+00 ( -5.698eV)
-0.2478834E+00 ( -6.745eV) -0.2390127E+00 ( -6.504eV)
-0.2557443E+00 ( -6.959eV) -0.2471547E+00 ( -6.725eV)
-0.2882865E+00 ( -7.845eV) -0.2797280E+00 ( -7.612eV)
-0.3631851E+00 ( -9.883eV) -0.3554103E+00 ( -9.671eV)
-0.5597096E+00 ( -15.231eV) -0.5514429E+00 ( -15.006eV)
-0.5789537E+00 ( -15.754eV) -0.5700167E+00 ( -15.511eV)
-0.6267266E+00 ( -17.054eV) -0.6267562E+00 ( -17.055eV)
-0.8529915E+00 ( -23.211eV) -0.8477709E+00 ( -23.069eV)
Total PSPW energy : -0.6778167127E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379008600505770
== Center of Charge ==
spin up ( 0.0369, 0.0593, 0.1094 )
spin down ( 0.0979, -0.0563, 0.1401 )
total ( 0.0665, 0.0033, 0.1243 )
ionic ( 0.0737, -0.0183, 0.1406 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1649, -0.7006, 0.3888 ) au
|mu| = 0.8181 au, 2.0792 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223363E+02
main loop : 0.211886E+02
epilogue : 0.361877E+01
total : 0.471437E+02
cputime/step: 0.623195E+00 ( 34 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.471765E+02 0.138754E+01 100.0 %
i/o time : 0.466463E+01 0.137195E+00 9.9 %
FFTs : 0.548414E+01 0.161298E+00 11.6 %
dot products : 0.692579E+00 0.203700E-01 1.5 %
geodesic : 0.193682E+01 0.569653E-01 4.1 %
ffm_dgemm : 0.224819E+00 0.661231E-02 0.5 %
fmf_dgemm : 0.171907E+01 0.505608E-01 3.6 %
mmm_dgemm : 0.361133E-02 0.106215E-03 0.0 %
m_diagonalize : 0.782632E-02 0.230186E-03 0.0 %
exchange correlation : 0.444396E+01 0.130705E+00 9.4 %
local pseudopotentials : 0.108401E+00 0.318827E-02 0.2 %
non-local pseudopotentials : 0.126182E+01 0.371123E-01 2.7 %
structure factors : 0.283937E-01 0.835107E-03 0.1 %
phase factors : 0.381460E-04 0.112194E-05 0.0 %
masking and packing : 0.173680E+01 0.510823E-01 3.7 %
queue fft : 0.763596E+01 0.224587E+00 16.2 %
queue fft (serial) : 0.293602E+01 0.863535E-01 6.2 %
queue fft (message passing): 0.451572E+01 0.132815E+00 9.6 %
non-local psp FFM : 0.394477E+00 0.116023E-01 0.8 %
non-local psp FMF : 0.817051E+00 0.240309E-01 1.7 %
non-local psp FFM A : 0.227996E-01 0.670576E-03 0.0 %
non-local psp FFM B : 0.319063E+00 0.938421E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:54:16 2021 <<<
Line search:
step= 1.00 grad=-2.1D-06 hess= 6.4D-07 energy= -67.781671 mode=downhill
new step= 1.63 predicted energy= -67.781672
--------
Step 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31004068 0.65432300 0.15227875
2 Cl 17.0000 -0.83295021 0.31336457 -1.77658222
3 Cl 17.0000 0.66175060 -3.05018348 1.02387282
4 Cl 17.0000 0.01857501 2.62617387 0.34430682
5 O 8.0000 0.50219368 -0.06674663 0.64248309
6 H 1.0000 0.54354959 -1.75273707 0.77437365
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.1398890543
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2007585808 -0.4568178451 -0.2171918451
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:54:16 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:54:39 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167151E+02 -0.11152E-06 0.23751E-05
20 -0.6778167160E+02 -0.90346E-07 0.59396E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:54:55 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167160E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629655268E+01 ( -0.29181E+00/electron)
hartree energy : 0.1399994525E+03 ( 0.42424E+01/electron)
exc-corr energy : -0.1493447628E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7797976615E+02 ( 0.12997E+02/ion)
kinetic (planewave) : 0.3188530744E+02 ( 0.96622E+00/electron)
V_local (planewave) : -0.3122980378E+03 ( -0.94636E+01/electron)
V_nl (planewave) : 0.9586316388E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2799989051E+03 ( 0.84848E+01/electron)
V_xc. (planewave) : -0.1880214634E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1302009171E+01
orbital energies:
-0.1330785E-01 ( -0.362eV)
-0.9228776E-01 ( -2.511eV) -0.8904231E-01 ( -2.423eV)
-0.1025878E+00 ( -2.792eV) -0.9945768E-01 ( -2.706eV)
-0.1117986E+00 ( -3.042eV) -0.1080512E+00 ( -2.940eV)
-0.1214483E+00 ( -3.305eV) -0.1127646E+00 ( -3.069eV)
-0.1225112E+00 ( -3.334eV) -0.1172104E+00 ( -3.189eV)
-0.1520833E+00 ( -4.138eV) -0.1520427E+00 ( -4.137eV)
-0.1524593E+00 ( -4.149eV) -0.1523639E+00 ( -4.146eV)
-0.2294486E+00 ( -6.244eV) -0.2094408E+00 ( -5.699eV)
-0.2479567E+00 ( -6.747eV) -0.2390746E+00 ( -6.506eV)
-0.2558016E+00 ( -6.961eV) -0.2472122E+00 ( -6.727eV)
-0.2882994E+00 ( -7.845eV) -0.2797391E+00 ( -7.612eV)
-0.3631911E+00 ( -9.883eV) -0.3554258E+00 ( -9.672eV)
-0.5596856E+00 ( -15.230eV) -0.5514185E+00 ( -15.005eV)
-0.5789327E+00 ( -15.754eV) -0.5699959E+00 ( -15.511eV)
-0.6267465E+00 ( -17.055eV) -0.6267761E+00 ( -17.056eV)
-0.8531561E+00 ( -23.216eV) -0.8479370E+00 ( -23.074eV)
Total PSPW energy : -0.6778167160E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378903184322787
== Center of Charge ==
spin up ( 0.0369, 0.0593, 0.1093 )
spin down ( 0.0979, -0.0564, 0.1400 )
total ( 0.0665, 0.0032, 0.1242 )
ionic ( 0.0737, -0.0183, 0.1405 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1653, -0.7011, 0.3894 ) au
|mu| = 0.8188 au, 2.0811 Debye
Translation force removed: ( 0.00003 -0.00007 0.00004)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000391 0.000524 -0.000267 )
2 Cl ( 0.000054 -0.000013 -0.000064 )
3 Cl ( -0.000021 -0.000121 -0.000116 )
4 Cl ( -0.000029 -0.000002 -0.000027 )
5 O ( 0.000294 -0.000160 0.000676 )
6 H ( -0.000063 0.000509 -0.000187 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.118460E-02
|F|/nion = 0.197433E-03
max|Fatom|= 0.754066E-03 ( 0.039eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223217E+02
main loop : 0.165233E+02
epilogue : 0.422057E+01
total : 0.430656E+02
cputime/step: 0.635511E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.430983E+02 0.165763E+01 100.0 %
i/o time : 0.526896E+01 0.202652E+00 12.2 %
FFTs : 0.425757E+01 0.163753E+00 9.9 %
dot products : 0.588665E+00 0.226409E-01 1.4 %
geodesic : 0.141415E+01 0.543904E-01 3.3 %
ffm_dgemm : 0.164333E+00 0.632050E-02 0.4 %
fmf_dgemm : 0.125999E+01 0.484612E-01 2.9 %
mmm_dgemm : 0.267935E-02 0.103052E-03 0.0 %
m_diagonalize : 0.583386E-02 0.224379E-03 0.0 %
exchange correlation : 0.341112E+01 0.131197E+00 7.9 %
local pseudopotentials : 0.265936E+00 0.102283E-01 0.6 %
non-local pseudopotentials : 0.103452E+01 0.397892E-01 2.4 %
structure factors : 0.462283E-01 0.177801E-02 0.1 %
phase factors : 0.390996E-04 0.150383E-05 0.0 %
masking and packing : 0.134928E+01 0.518955E-01 3.1 %
queue fft : 0.583200E+01 0.224308E+00 13.5 %
queue fft (serial) : 0.225011E+01 0.865429E-01 5.2 %
queue fft (message passing): 0.344049E+01 0.132326E+00 8.0 %
non-local psp FFM : 0.303658E+00 0.116791E-01 0.7 %
non-local psp FMF : 0.630294E+00 0.242421E-01 1.5 %
non-local psp FFM A : 0.174257E-01 0.670218E-03 0.0 %
non-local psp FFM B : 0.246519E+00 0.948148E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:55:00 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -67.78167160 -1.8D-06 0.00068 0.00028 0.00114 0.00258 2514.1
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:55:00 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:55:22 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167269E+02 -0.11547E-06 0.51090E-05
20 -0.6778167279E+02 -0.91839E-07 0.83445E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:55:39 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167279E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629092030E+01 ( -0.29179E+00/electron)
hartree energy : 0.1399943268E+03 ( 0.42423E+01/electron)
exc-corr energy : -0.1493398638E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7797422267E+02 ( 0.12996E+02/ion)
kinetic (planewave) : 0.3188308971E+02 ( 0.96615E+00/electron)
V_local (planewave) : -0.3122860491E+03 ( -0.94632E+01/electron)
V_nl (planewave) : 0.9586723547E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2799886535E+03 ( 0.84845E+01/electron)
V_xc. (planewave) : -0.1880150972E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302012512E+01
orbital energies:
-0.1333818E-01 ( -0.363eV)
-0.9233320E-01 ( -2.513eV) -0.8908823E-01 ( -2.424eV)
-0.1026436E+00 ( -2.793eV) -0.9951469E-01 ( -2.708eV)
-0.1118291E+00 ( -3.043eV) -0.1080804E+00 ( -2.941eV)
-0.1214787E+00 ( -3.306eV) -0.1128130E+00 ( -3.070eV)
-0.1225574E+00 ( -3.335eV) -0.1172457E+00 ( -3.190eV)
-0.1520332E+00 ( -4.137eV) -0.1519924E+00 ( -4.136eV)
-0.1524098E+00 ( -4.147eV) -0.1523140E+00 ( -4.145eV)
-0.2293752E+00 ( -6.242eV) -0.2093835E+00 ( -5.698eV)
-0.2478647E+00 ( -6.745eV) -0.2389861E+00 ( -6.503eV)
-0.2557432E+00 ( -6.959eV) -0.2471511E+00 ( -6.725eV)
-0.2882802E+00 ( -7.845eV) -0.2797174E+00 ( -7.612eV)
-0.3632293E+00 ( -9.884eV) -0.3554503E+00 ( -9.672eV)
-0.5597523E+00 ( -15.232eV) -0.5514866E+00 ( -15.007eV)
-0.5789888E+00 ( -15.755eV) -0.5700505E+00 ( -15.512eV)
-0.6266411E+00 ( -17.052eV) -0.6266706E+00 ( -17.053eV)
-0.8529350E+00 ( -23.210eV) -0.8477145E+00 ( -23.068eV)
Total PSPW energy : -0.6778167279E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378935927471424
== Center of Charge ==
spin up ( 0.0370, 0.0592, 0.1095 )
spin down ( 0.0980, -0.0565, 0.1402 )
total ( 0.0666, 0.0031, 0.1244 )
ionic ( 0.0738, -0.0185, 0.1407 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1649, -0.7007, 0.3882 ) au
|mu| = 0.8178 au, 2.0785 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223391E+02
main loop : 0.167372E+02
epilogue : 0.353458E+01
total : 0.426108E+02
cputime/step: 0.619895E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.426527E+02 0.157973E+01 100.0 %
i/o time : 0.459405E+01 0.170150E+00 10.8 %
FFTs : 0.436661E+01 0.161726E+00 10.2 %
dot products : 0.522767E+00 0.193617E-01 1.2 %
geodesic : 0.144341E+01 0.534596E-01 3.4 %
ffm_dgemm : 0.164624E+00 0.609718E-02 0.4 %
fmf_dgemm : 0.128422E+01 0.475637E-01 3.0 %
mmm_dgemm : 0.270915E-02 0.100339E-03 0.0 %
m_diagonalize : 0.541233E-02 0.200457E-03 0.0 %
exchange correlation : 0.354181E+01 0.131178E+00 8.3 %
local pseudopotentials : 0.108318E+00 0.401178E-02 0.3 %
non-local pseudopotentials : 0.985425E+00 0.364972E-01 2.3 %
structure factors : 0.220977E-01 0.818435E-03 0.1 %
phase factors : 0.390996E-04 0.144814E-05 0.0 %
masking and packing : 0.138913E+01 0.514493E-01 3.3 %
queue fft : 0.606657E+01 0.224688E+00 14.2 %
queue fft (serial) : 0.233575E+01 0.865091E-01 5.5 %
queue fft (message passing): 0.358361E+01 0.132726E+00 8.4 %
non-local psp FFM : 0.300850E+00 0.111426E-01 0.7 %
non-local psp FMF : 0.645999E+00 0.239259E-01 1.5 %
non-local psp FFM A : 0.174939E-01 0.647920E-03 0.0 %
non-local psp FFM B : 0.249783E+00 0.925123E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:55:42 2021 <<<
Line search:
step= 1.00 grad=-1.5D-06 hess= 3.4D-07 energy= -67.781673 mode=downhill
new step= 2.25 predicted energy= -67.781673
--------
Step 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31018465 0.65455819 0.15194690
2 Cl 17.0000 -0.83293832 0.31284677 -1.77634347
3 Cl 17.0000 0.66187883 -3.05046235 1.02384108
4 Cl 17.0000 0.01874283 2.62618968 0.34410545
5 O 8.0000 0.50232986 -0.06687594 0.64382435
6 H 1.0000 0.54324946 -1.75206208 0.77335859
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.1107167959
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2105099629 -0.4799161730 -0.2024142884
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:55:42 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:56:05 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167270E+02 -0.20785E-06 0.80976E-05
20 -0.6778167309E+02 -0.97995E-07 0.73556E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:56:24 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167309E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627965584E+01 ( -0.29176E+00/electron)
hartree energy : 0.1399883143E+03 ( 0.42421E+01/electron)
exc-corr energy : -0.1493337418E+02 ( -0.45253E+00/electron)
ion-ion energy : 0.7796726766E+02 ( 0.12995E+02/ion)
kinetic (planewave) : 0.3188037400E+02 ( 0.96607E+00/electron)
V_local (planewave) : -0.3122715462E+03 ( -0.94628E+01/electron)
V_nl (planewave) : 0.9587291335E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2799766287E+03 ( 0.84841E+01/electron)
V_xc. (planewave) : -0.1880071334E+02 ( -0.56972E+00/electron)
Virial Coefficient : -0.1302002906E+01
orbital energies:
-0.1337040E-01 ( -0.364eV)
-0.9241300E-01 ( -2.515eV) -0.8916935E-01 ( -2.426eV)
-0.1027316E+00 ( -2.795eV) -0.9960417E-01 ( -2.710eV)
-0.1118899E+00 ( -3.045eV) -0.1081389E+00 ( -2.943eV)
-0.1215385E+00 ( -3.307eV) -0.1128752E+00 ( -3.072eV)
-0.1226163E+00 ( -3.337eV) -0.1173144E+00 ( -3.192eV)
-0.1519317E+00 ( -4.134eV) -0.1518907E+00 ( -4.133eV)
-0.1523090E+00 ( -4.145eV) -0.1522129E+00 ( -4.142eV)
-0.2292447E+00 ( -6.238eV) -0.2092739E+00 ( -5.695eV)
-0.2477123E+00 ( -6.741eV) -0.2388390E+00 ( -6.499eV)
-0.2556486E+00 ( -6.957eV) -0.2470521E+00 ( -6.723eV)
-0.2882254E+00 ( -7.843eV) -0.2796565E+00 ( -7.610eV)
-0.3632449E+00 ( -9.884eV) -0.3554445E+00 ( -9.672eV)
-0.5598552E+00 ( -15.235eV) -0.5515914E+00 ( -15.010eV)
-0.5790803E+00 ( -15.758eV) -0.5701420E+00 ( -15.514eV)
-0.6264670E+00 ( -17.047eV) -0.6264964E+00 ( -17.048eV)
-0.8526050E+00 ( -23.201eV) -0.8473805E+00 ( -23.059eV)
Total PSPW energy : -0.6778167309E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379094274305736
== Center of Charge ==
spin up ( 0.0371, 0.0589, 0.1098 )
spin down ( 0.0981, -0.0567, 0.1405 )
total ( 0.0667, 0.0028, 0.1246 )
ionic ( 0.0738, -0.0186, 0.1409 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1635, -0.6977, 0.3857 ) au
|mu| = 0.8138 au, 2.0683 Debye
Translation force removed: ( 0.00001 0.00004 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000655 -0.000480 0.000706 )
2 Cl ( 0.000074 -0.000312 0.000054 )
3 Cl ( 0.000020 0.000103 -0.000170 )
4 Cl ( 0.000026 -0.000027 -0.000107 )
5 O ( -0.000756 0.000866 -0.000039 )
6 H ( 0.000012 0.000057 -0.000015 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.162536E-02
|F|/nion = 0.270894E-03
max|Fatom|= 0.115022E-02 ( 0.059eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223229E+02
main loop : 0.204109E+02
epilogue : 0.447539E+01
total : 0.472092E+02
cputime/step: 0.658415E+00 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.472420E+02 0.152394E+01 100.0 %
i/o time : 0.550615E+01 0.177618E+00 11.7 %
FFTs : 0.528019E+01 0.170329E+00 11.2 %
dot products : 0.724363E+00 0.233665E-01 1.5 %
geodesic : 0.171129E+01 0.552029E-01 3.6 %
ffm_dgemm : 0.193886E+00 0.625440E-02 0.4 %
fmf_dgemm : 0.152381E+01 0.491553E-01 3.2 %
mmm_dgemm : 0.322700E-02 0.104097E-03 0.0 %
m_diagonalize : 0.635242E-02 0.204917E-03 0.0 %
exchange correlation : 0.423152E+01 0.136501E+00 9.0 %
local pseudopotentials : 0.279609E+00 0.901964E-02 0.6 %
non-local pseudopotentials : 0.123793E+01 0.399333E-01 2.6 %
structure factors : 0.497722E-01 0.160555E-02 0.1 %
phase factors : 0.379076E-04 0.122282E-05 0.0 %
masking and packing : 0.168435E+01 0.543340E-01 3.6 %
queue fft : 0.742375E+01 0.239476E+00 15.7 %
queue fft (serial) : 0.268168E+01 0.865057E-01 5.7 %
queue fft (message passing): 0.457464E+01 0.147569E+00 9.7 %
non-local psp FFM : 0.364323E+00 0.117524E-01 0.8 %
non-local psp FMF : 0.752194E+00 0.242643E-01 1.6 %
non-local psp FFM A : 0.204834E-01 0.660754E-03 0.0 %
non-local psp FFM B : 0.291438E+00 0.940123E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:56:29 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -67.78167309 -1.5D-06 0.00087 0.00038 0.00090 0.00253 2604.4
ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:56:30 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:56:53 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167436E+02 -0.21846E-06 0.59268E-05
20 -0.6778167485E+02 -0.85511E-07 0.14743E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:57:12 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167485E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628632582E+01 ( -0.29178E+00/electron)
hartree energy : 0.1399977034E+03 ( 0.42424E+01/electron)
exc-corr energy : -0.1493390948E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7797715876E+02 ( 0.12996E+02/ion)
kinetic (planewave) : 0.3188278200E+02 ( 0.96614E+00/electron)
V_local (planewave) : -0.3122922202E+03 ( -0.94634E+01/electron)
V_nl (planewave) : 0.9586810676E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2799954067E+03 ( 0.84847E+01/electron)
V_xc. (planewave) : -0.1880141182E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1302001017E+01
orbital energies:
-0.1334680E-01 ( -0.363eV)
-0.9237612E-01 ( -2.514eV) -0.8913229E-01 ( -2.425eV)
-0.1026835E+00 ( -2.794eV) -0.9955520E-01 ( -2.709eV)
-0.1118574E+00 ( -3.044eV) -0.1081081E+00 ( -2.942eV)
-0.1215056E+00 ( -3.306eV) -0.1128382E+00 ( -3.071eV)
-0.1225818E+00 ( -3.336eV) -0.1172764E+00 ( -3.191eV)
-0.1519458E+00 ( -4.135eV) -0.1519049E+00 ( -4.134eV)
-0.1523233E+00 ( -4.145eV) -0.1522276E+00 ( -4.142eV)
-0.2293300E+00 ( -6.240eV) -0.2093575E+00 ( -5.697eV)
-0.2478300E+00 ( -6.744eV) -0.2389393E+00 ( -6.502eV)
-0.2557344E+00 ( -6.959eV) -0.2471387E+00 ( -6.725eV)
-0.2882404E+00 ( -7.843eV) -0.2796723E+00 ( -7.610eV)
-0.3632155E+00 ( -9.884eV) -0.3554283E+00 ( -9.672eV)
-0.5597997E+00 ( -15.233eV) -0.5515360E+00 ( -15.008eV)
-0.5790199E+00 ( -15.756eV) -0.5700828E+00 ( -15.513eV)
-0.6265141E+00 ( -17.048eV) -0.6265437E+00 ( -17.049eV)
-0.8529051E+00 ( -23.209eV) -0.8476819E+00 ( -23.067eV)
Total PSPW energy : -0.6778167485E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75379014643843689
== Center of Charge ==
spin up ( 0.0371, 0.0589, 0.1096 )
spin down ( 0.0981, -0.0568, 0.1403 )
total ( 0.0667, 0.0028, 0.1245 )
ionic ( 0.0739, -0.0187, 0.1407 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1637, -0.6977, 0.3866 ) au
|mu| = 0.8142 au, 2.0695 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.225882E+02
main loop : 0.198867E+02
epilogue : 0.365448E+01
total : 0.461294E+02
cputime/step: 0.621459E+00 ( 32 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.463313E+02 0.144785E+01 100.0 %
i/o time : 0.487864E+01 0.152457E+00 10.5 %
FFTs : 0.508928E+01 0.159040E+00 11.0 %
dot products : 0.642875E+00 0.200898E-01 1.4 %
geodesic : 0.181152E+01 0.566099E-01 3.9 %
ffm_dgemm : 0.209932E+00 0.656039E-02 0.5 %
fmf_dgemm : 0.161214E+01 0.503793E-01 3.5 %
mmm_dgemm : 0.332093E-02 0.103779E-03 0.0 %
m_diagonalize : 0.740408E-02 0.231378E-03 0.0 %
exchange correlation : 0.416191E+01 0.130060E+00 9.0 %
local pseudopotentials : 0.108617E+00 0.339428E-02 0.2 %
non-local pseudopotentials : 0.118987E+01 0.371835E-01 2.6 %
structure factors : 0.264615E-01 0.826921E-03 0.1 %
phase factors : 0.460138E-04 0.143793E-05 0.0 %
masking and packing : 0.173109E+01 0.540964E-01 3.7 %
queue fft : 0.718911E+01 0.224660E+00 15.5 %
queue fft (serial) : 0.279466E+01 0.873331E-01 6.0 %
queue fft (message passing): 0.422459E+01 0.132018E+00 9.1 %
non-local psp FFM : 0.367923E+00 0.114976E-01 0.8 %
non-local psp FMF : 0.776470E+00 0.242647E-01 1.7 %
non-local psp FFM A : 0.209657E-01 0.655178E-03 0.0 %
non-local psp FFM B : 0.299660E+00 0.936437E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:57:16 2021 <<<
Line search:
step= 1.00 grad=-2.4D-06 hess= 6.3D-07 energy= -67.781675 mode=downhill
new step= 1.89 predicted energy= -67.781675
--------
Step 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30999319 0.65442514 0.15279394
2 Cl 17.0000 -0.83235912 0.31141576 -1.77560932
3 Cl 17.0000 0.66153385 -3.04998586 1.02227555
4 Cl 17.0000 0.01881246 2.62645960 0.34364265
5 O 8.0000 0.50207082 -0.06626998 0.64388097
6 H 1.0000 0.54301318 -1.75185038 0.77374912
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.1669127409
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2180796907 -0.4938570851 -0.2327925818
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:57:16 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:57:40 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167505E+02 -0.19865E-06 0.46805E-05
20 -0.6778167553E+02 -0.88285E-07 0.15128E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:57:59 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167553E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629436548E+01 ( -0.29180E+00/electron)
hartree energy : 0.1400058066E+03 ( 0.42426E+01/electron)
exc-corr energy : -0.1493437221E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7798592408E+02 ( 0.12998E+02/ion)
kinetic (planewave) : 0.3188490011E+02 ( 0.96621E+00/electron)
V_local (planewave) : -0.3123102937E+03 ( -0.94639E+01/electron)
V_nl (planewave) : 0.9586359644E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2800116132E+03 ( 0.84852E+01/electron)
V_xc. (planewave) : -0.1880201573E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1302006170E+01
orbital energies:
-0.1332256E-01 ( -0.363eV)
-0.9233312E-01 ( -2.513eV) -0.8908854E-01 ( -2.424eV)
-0.1026331E+00 ( -2.793eV) -0.9950408E-01 ( -2.708eV)
-0.1118166E+00 ( -3.043eV) -0.1080690E+00 ( -2.941eV)
-0.1214646E+00 ( -3.305eV) -0.1128029E+00 ( -3.070eV)
-0.1225507E+00 ( -3.335eV) -0.1172301E+00 ( -3.190eV)
-0.1519858E+00 ( -4.136eV) -0.1519451E+00 ( -4.135eV)
-0.1523639E+00 ( -4.146eV) -0.1522685E+00 ( -4.143eV)
-0.2294226E+00 ( -6.243eV) -0.2094472E+00 ( -5.699eV)
-0.2479487E+00 ( -6.747eV) -0.2390450E+00 ( -6.505eV)
-0.2558128E+00 ( -6.961eV) -0.2472181E+00 ( -6.727eV)
-0.2882720E+00 ( -7.844eV) -0.2797074E+00 ( -7.611eV)
-0.3632060E+00 ( -9.883eV) -0.3554342E+00 ( -9.672eV)
-0.5597414E+00 ( -15.231eV) -0.5514770E+00 ( -15.007eV)
-0.5789538E+00 ( -15.754eV) -0.5700160E+00 ( -15.511eV)
-0.6265902E+00 ( -17.051eV) -0.6266198E+00 ( -17.051eV)
-0.8531829E+00 ( -23.216eV) -0.8479630E+00 ( -23.074eV)
Total PSPW energy : -0.6778167553E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378841509412453
== Center of Charge ==
spin up ( 0.0372, 0.0589, 0.1094 )
spin down ( 0.0981, -0.0568, 0.1401 )
total ( 0.0667, 0.0028, 0.1243 )
ionic ( 0.0739, -0.0187, 0.1406 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1643, -0.6991, 0.3878 ) au
|mu| = 0.8161 au, 2.0743 Debye
Translation force removed: ( 0.00004 -0.00006 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000431 0.000546 -0.000204 )
2 Cl ( 0.000109 -0.000163 0.000079 )
3 Cl ( -0.000081 0.000074 -0.000252 )
4 Cl ( -0.000060 0.000029 -0.000080 )
5 O ( 0.000398 -0.000323 0.000716 )
6 H ( -0.000043 0.000348 -0.000088 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.125016E-02
|F|/nion = 0.208360E-03
max|Fatom|= 0.880750E-03 ( 0.045eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.232255E+02
main loop : 0.202572E+02
epilogue : 0.362407E+01
total : 0.471068E+02
cputime/step: 0.633039E+00 ( 32 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.471703E+02 0.147407E+01 100.0 %
i/o time : 0.471527E+01 0.147352E+00 10.0 %
FFTs : 0.516595E+01 0.161436E+00 11.0 %
dot products : 0.713693E+00 0.223029E-01 1.5 %
geodesic : 0.181472E+01 0.567101E-01 3.8 %
ffm_dgemm : 0.208130E+00 0.650407E-02 0.4 %
fmf_dgemm : 0.162333E+01 0.507291E-01 3.4 %
mmm_dgemm : 0.336599E-02 0.105187E-03 0.0 %
m_diagonalize : 0.735282E-02 0.229776E-03 0.0 %
exchange correlation : 0.415504E+01 0.129845E+00 8.8 %
local pseudopotentials : 0.265597E+00 0.829991E-02 0.6 %
non-local pseudopotentials : 0.126032E+01 0.393851E-01 2.7 %
structure factors : 0.529019E-01 0.165318E-02 0.1 %
phase factors : 0.398159E-04 0.124425E-05 0.0 %
masking and packing : 0.176352E+01 0.551100E-01 3.7 %
queue fft : 0.718979E+01 0.224681E+00 15.2 %
queue fft (serial) : 0.279921E+01 0.874753E-01 5.9 %
queue fft (message passing): 0.421960E+01 0.131863E+00 8.9 %
non-local psp FFM : 0.371747E+00 0.116171E-01 0.8 %
non-local psp FMF : 0.776931E+00 0.242791E-01 1.6 %
non-local psp FFM A : 0.211760E-01 0.661749E-03 0.0 %
non-local psp FFM B : 0.300802E+00 0.940007E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:58:03 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -67.78167553 -2.4D-06 0.00072 0.00029 0.00122 0.00296 2698.0
ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:58:03 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:58:26 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167609E+02 -0.38126E-06 0.11847E-04
20 -0.6778167708E+02 -0.80123E-07 0.34091E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:58:48 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167708E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628201739E+01 ( -0.29176E+00/electron)
hartree energy : 0.1400091042E+03 ( 0.42427E+01/electron)
exc-corr energy : -0.1493412764E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7798805868E+02 ( 0.12998E+02/ion)
kinetic (planewave) : 0.3188348798E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3123149794E+03 ( -0.94641E+01/electron)
V_nl (planewave) : 0.9586779082E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800182084E+03 ( 0.84854E+01/electron)
V_xc. (planewave) : -0.1880169781E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301980817E+01
orbital energies:
-0.1328902E-01 ( -0.362eV)
-0.9236779E-01 ( -2.513eV) -0.8912429E-01 ( -2.425eV)
-0.1026792E+00 ( -2.794eV) -0.9955159E-01 ( -2.709eV)
-0.1118398E+00 ( -3.043eV) -0.1080906E+00 ( -2.941eV)
-0.1214937E+00 ( -3.306eV) -0.1128211E+00 ( -3.070eV)
-0.1225648E+00 ( -3.335eV) -0.1172666E+00 ( -3.191eV)
-0.1519381E+00 ( -4.134eV) -0.1518970E+00 ( -4.133eV)
-0.1523157E+00 ( -4.145eV) -0.1522196E+00 ( -4.142eV)
-0.2293151E+00 ( -6.240eV) -0.2093336E+00 ( -5.696eV)
-0.2478017E+00 ( -6.743eV) -0.2389151E+00 ( -6.501eV)
-0.2556840E+00 ( -6.958eV) -0.2470875E+00 ( -6.724eV)
-0.2882696E+00 ( -7.844eV) -0.2797090E+00 ( -7.611eV)
-0.3631921E+00 ( -9.883eV) -0.3554062E+00 ( -9.671eV)
-0.5598161E+00 ( -15.233eV) -0.5515548E+00 ( -15.009eV)
-0.5790150E+00 ( -15.756eV) -0.5700752E+00 ( -15.513eV)
-0.6265494E+00 ( -17.049eV) -0.6265789E+00 ( -17.050eV)
-0.8528310E+00 ( -23.207eV) -0.8476085E+00 ( -23.065eV)
Total PSPW energy : -0.6778167708E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378859546191990
== Center of Charge ==
spin up ( 0.0372, 0.0587, 0.1094 )
spin down ( 0.0982, -0.0569, 0.1400 )
total ( 0.0668, 0.0027, 0.1243 )
ionic ( 0.0739, -0.0188, 0.1405 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1633, -0.6984, 0.3861 ) au
|mu| = 0.8145 au, 2.0702 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223548E+02
main loop : 0.223882E+02
epilogue : 0.353344E+01
total : 0.482764E+02
cputime/step: 0.621893E+00 ( 36 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.483101E+02 0.134195E+01 100.0 %
i/o time : 0.458825E+01 0.127451E+00 9.5 %
FFTs : 0.570653E+01 0.158515E+00 11.8 %
dot products : 0.717233E+00 0.199231E-01 1.5 %
geodesic : 0.207665E+01 0.576847E-01 4.3 %
ffm_dgemm : 0.237989E+00 0.661080E-02 0.5 %
fmf_dgemm : 0.184686E+01 0.513018E-01 3.8 %
mmm_dgemm : 0.381875E-02 0.106076E-03 0.0 %
m_diagonalize : 0.841307E-02 0.233696E-03 0.0 %
exchange correlation : 0.468555E+01 0.130154E+00 9.7 %
local pseudopotentials : 0.109508E+00 0.304188E-02 0.2 %
non-local pseudopotentials : 0.133176E+01 0.369934E-01 2.8 %
structure factors : 0.295457E-01 0.820713E-03 0.1 %
phase factors : 0.400543E-04 0.111262E-05 0.0 %
masking and packing : 0.194000E+01 0.538890E-01 4.0 %
queue fft : 0.808974E+01 0.224715E+00 16.7 %
queue fft (serial) : 0.314070E+01 0.872416E-01 6.5 %
queue fft (message passing): 0.475951E+01 0.132208E+00 9.9 %
non-local psp FFM : 0.409233E+00 0.113676E-01 0.8 %
non-local psp FMF : 0.870932E+00 0.241926E-01 1.8 %
non-local psp FFM A : 0.235918E-01 0.655329E-03 0.0 %
non-local psp FFM B : 0.335852E+00 0.932922E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 12:58:52 2021 <<<
Line search:
step= 1.00 grad=-2.4D-06 hess= 8.5D-07 energy= -67.781677 mode=downhill
new step= 1.41 predicted energy= -67.781677
--------
Step 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.31008164 0.65457908 0.15268662
2 Cl 17.0000 -0.83195678 0.31051113 -1.77467062
3 Cl 17.0000 0.66119153 -3.04972193 1.02098427
4 Cl 17.0000 0.01876580 2.62667645 0.34298460
5 O 8.0000 0.50217646 -0.06639038 0.64490435
6 H 1.0000 0.54298264 -1.75146006 0.77384370
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.1951822601
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2190451603 -0.5068108410 -0.2508265277
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:58:52 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:59:14 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167740E+02 -0.83093E-07 0.19669E-05
20 -0.6778167747E+02 -0.67972E-07 0.48889E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 12:59:30 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167747E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628018496E+01 ( -0.29176E+00/electron)
hartree energy : 0.1400101204E+03 ( 0.42427E+01/electron)
exc-corr energy : -0.1493401937E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7798892310E+02 ( 0.12998E+02/ion)
kinetic (planewave) : 0.3188283741E+02 ( 0.96615E+00/electron)
V_local (planewave) : -0.3123164587E+03 ( -0.94641E+01/electron)
V_nl (planewave) : 0.9586919700E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800202408E+03 ( 0.84855E+01/electron)
V_xc. (planewave) : -0.1880155771E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1301981231E+01
orbital energies:
-0.1329032E-01 ( -0.362eV)
-0.9238519E-01 ( -2.514eV) -0.8914221E-01 ( -2.426eV)
-0.1027013E+00 ( -2.795eV) -0.9957411E-01 ( -2.710eV)
-0.1118561E+00 ( -3.044eV) -0.1081063E+00 ( -2.942eV)
-0.1215117E+00 ( -3.307eV) -0.1128371E+00 ( -3.070eV)
-0.1225775E+00 ( -3.336eV) -0.1172867E+00 ( -3.192eV)
-0.1519194E+00 ( -4.134eV) -0.1518783E+00 ( -4.133eV)
-0.1522968E+00 ( -4.144eV) -0.1522005E+00 ( -4.142eV)
-0.2292860E+00 ( -6.239eV) -0.2093039E+00 ( -5.695eV)
-0.2477625E+00 ( -6.742eV) -0.2388792E+00 ( -6.500eV)
-0.2556530E+00 ( -6.957eV) -0.2470557E+00 ( -6.723eV)
-0.2882786E+00 ( -7.845eV) -0.2797182E+00 ( -7.612eV)
-0.3632022E+00 ( -9.883eV) -0.3554092E+00 ( -9.671eV)
-0.5598490E+00 ( -15.234eV) -0.5515897E+00 ( -15.010eV)
-0.5790478E+00 ( -15.757eV) -0.5701080E+00 ( -15.514eV)
-0.6265332E+00 ( -17.049eV) -0.6265626E+00 ( -17.050eV)
-0.8527200E+00 ( -23.204eV) -0.8474959E+00 ( -23.062eV)
Total PSPW energy : -0.6778167747E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378873454904216
== Center of Charge ==
spin up ( 0.0372, 0.0587, 0.1095 )
spin down ( 0.0982, -0.0570, 0.1400 )
total ( 0.0668, 0.0026, 0.1243 )
ionic ( 0.0739, -0.0189, 0.1405 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1630, -0.6980, 0.3851 ) au
|mu| = 0.8137 au, 2.0681 Debye
Translation force removed: ( -0.00001 -0.00000 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000382 -0.000223 0.000458 )
2 Cl ( 0.000081 -0.000103 -0.000039 )
3 Cl ( 0.000004 -0.000061 -0.000106 )
4 Cl ( -0.000013 -0.000048 -0.000051 )
5 O ( -0.000442 0.000582 0.000098 )
6 H ( -0.000010 0.000378 -0.000115 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.106948E-02
|F|/nion = 0.178247E-03
max|Fatom|= 0.736909E-03 ( 0.038eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223416E+02
main loop : 0.165042E+02
epilogue : 0.421124E+01
total : 0.430571E+02
cputime/step: 0.634777E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.430904E+02 0.165732E+01 100.0 %
i/o time : 0.526975E+01 0.202683E+00 12.2 %
FFTs : 0.419404E+01 0.161309E+00 9.7 %
dot products : 0.584793E+00 0.224920E-01 1.4 %
geodesic : 0.142049E+01 0.546344E-01 3.3 %
ffm_dgemm : 0.166187E+00 0.639182E-02 0.4 %
fmf_dgemm : 0.127047E+01 0.488644E-01 2.9 %
mmm_dgemm : 0.258303E-02 0.993472E-04 0.0 %
m_diagonalize : 0.586843E-02 0.225709E-03 0.0 %
exchange correlation : 0.338921E+01 0.130354E+00 7.9 %
local pseudopotentials : 0.265606E+00 0.102156E-01 0.6 %
non-local pseudopotentials : 0.102663E+01 0.394859E-01 2.4 %
structure factors : 0.477289E-01 0.183573E-02 0.1 %
phase factors : 0.410070E-04 0.157719E-05 0.0 %
masking and packing : 0.144927E+01 0.557413E-01 3.4 %
queue fft : 0.585901E+01 0.225346E+00 13.6 %
queue fft (serial) : 0.227411E+01 0.874656E-01 5.3 %
queue fft (message passing): 0.344741E+01 0.132593E+00 8.0 %
non-local psp FFM : 0.295976E+00 0.113837E-01 0.7 %
non-local psp FMF : 0.629542E+00 0.242131E-01 1.5 %
non-local psp FFM A : 0.169991E-01 0.653812E-03 0.0 %
non-local psp FFM B : 0.244101E+00 0.938851E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 12:59:35 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -67.78167747 -1.9D-06 0.00058 0.00025 0.00104 0.00244 2789.5
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 12:59:35 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 12:59:58 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167839E+02 -0.79449E-07 0.16842E-05
20 -0.6778167845E+02 -0.60426E-07 0.46178E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:00:13 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167845E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628391973E+01 ( -0.29177E+00/electron)
hartree energy : 0.1400128534E+03 ( 0.42428E+01/electron)
exc-corr energy : -0.1493413852E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7799198904E+02 ( 0.12999E+02/ion)
kinetic (planewave) : 0.3188356678E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3123226622E+03 ( -0.94643E+01/electron)
V_nl (planewave) : 0.9586713113E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800257067E+03 ( 0.84856E+01/electron)
V_xc. (planewave) : -0.1880171637E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301986037E+01
orbital energies:
-0.1329438E-01 ( -0.362eV)
-0.9238598E-01 ( -2.514eV) -0.8914303E-01 ( -2.426eV)
-0.1026995E+00 ( -2.795eV) -0.9957249E-01 ( -2.710eV)
-0.1118556E+00 ( -3.044eV) -0.1081065E+00 ( -2.942eV)
-0.1215119E+00 ( -3.307eV) -0.1128412E+00 ( -3.071eV)
-0.1225833E+00 ( -3.336eV) -0.1172853E+00 ( -3.192eV)
-0.1518994E+00 ( -4.133eV) -0.1518583E+00 ( -4.132eV)
-0.1522772E+00 ( -4.144eV) -0.1521811E+00 ( -4.141eV)
-0.2293121E+00 ( -6.240eV) -0.2093482E+00 ( -5.697eV)
-0.2478172E+00 ( -6.744eV) -0.2389176E+00 ( -6.501eV)
-0.2557088E+00 ( -6.958eV) -0.2471098E+00 ( -6.724eV)
-0.2882648E+00 ( -7.844eV) -0.2796976E+00 ( -7.611eV)
-0.3632145E+00 ( -9.884eV) -0.3554265E+00 ( -9.672eV)
-0.5598426E+00 ( -15.234eV) -0.5515840E+00 ( -15.009eV)
-0.5790384E+00 ( -15.757eV) -0.5700993E+00 ( -15.513eV)
-0.6264832E+00 ( -17.048eV) -0.6265127E+00 ( -17.048eV)
-0.8528717E+00 ( -23.208eV) -0.8476477E+00 ( -23.066eV)
Total PSPW energy : -0.6778167845E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378814030664820
== Center of Charge ==
spin up ( 0.0373, 0.0586, 0.1095 )
spin down ( 0.0982, -0.0571, 0.1401 )
total ( 0.0668, 0.0025, 0.1243 )
ionic ( 0.0739, -0.0190, 0.1405 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1630, -0.6978, 0.3850 ) au
|mu| = 0.8135 au, 2.0676 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223521E+02
main loop : 0.161577E+02
epilogue : 0.435212E+01
total : 0.428620E+02
cputime/step: 0.621452E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.428939E+02 0.164977E+01 100.0 %
i/o time : 0.540459E+01 0.207869E+00 12.6 %
FFTs : 0.414729E+01 0.159511E+00 9.7 %
dot products : 0.492087E+00 0.189264E-01 1.1 %
geodesic : 0.142210E+01 0.546962E-01 3.3 %
ffm_dgemm : 0.164647E+00 0.633259E-02 0.4 %
fmf_dgemm : 0.127293E+01 0.489589E-01 3.0 %
mmm_dgemm : 0.262046E-02 0.100787E-03 0.0 %
m_diagonalize : 0.585746E-02 0.225287E-03 0.0 %
exchange correlation : 0.339744E+01 0.130671E+00 7.9 %
local pseudopotentials : 0.108197E+00 0.416142E-02 0.3 %
non-local pseudopotentials : 0.950508E+00 0.365580E-01 2.2 %
structure factors : 0.222413E-01 0.855433E-03 0.1 %
phase factors : 0.379076E-04 0.145798E-05 0.0 %
masking and packing : 0.140926E+01 0.542024E-01 3.3 %
queue fft : 0.584429E+01 0.224780E+00 13.6 %
queue fft (serial) : 0.230925E+01 0.888172E-01 5.4 %
queue fft (message passing): 0.339100E+01 0.130423E+00 7.9 %
non-local psp FFM : 0.286155E+00 0.110060E-01 0.7 %
non-local psp FMF : 0.626405E+00 0.240925E-01 1.5 %
non-local psp FFM A : 0.168713E-01 0.648898E-03 0.0 %
non-local psp FFM B : 0.239778E+00 0.922222E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:00:18 2021 <<<
Line search:
step= 1.00 grad=-9.9D-07 hess= 5.0D-09 energy= -67.781678 mode=restrict
new step= 4.00 predicted energy= -67.781681
--------
Step 27
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30985705 0.65444569 0.15377182
2 Cl 17.0000 -0.83141437 0.30895396 -1.77406309
3 Cl 17.0000 0.66088822 -3.04984956 1.02005007
4 Cl 17.0000 0.01892230 2.62658377 0.34246563
5 O 8.0000 0.50189248 -0.06567771 0.64559473
6 H 1.0000 0.54264642 -1.75026187 0.77291374
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.2281402428
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2293720373 -0.5523870382 -0.2570084061
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:00:18 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:00:40 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778167827E+02 -0.51855E-06 0.15098E-04
20 -0.6778167962E+02 -0.74513E-07 0.52920E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:01:06 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778167962E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9629850386E+01 ( -0.29181E+00/electron)
hartree energy : 0.1400206977E+03 ( 0.42431E+01/electron)
exc-corr energy : -0.1493444349E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7800118919E+02 ( 0.13000E+02/ion)
kinetic (planewave) : 0.3188550378E+02 ( 0.96623E+00/electron)
V_local (planewave) : -0.3123408169E+03 ( -0.94649E+01/electron)
V_nl (planewave) : 0.9586190161E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2800413954E+03 ( 0.84861E+01/electron)
V_xc. (planewave) : -0.1880212275E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1302013431E+01
orbital energies:
-0.1331751E-01 ( -0.362eV)
-0.9236844E-01 ( -2.513eV) -0.8912392E-01 ( -2.425eV)
-0.1026707E+00 ( -2.794eV) -0.9954256E-01 ( -2.709eV)
-0.1118495E+00 ( -3.044eV) -0.1081029E+00 ( -2.942eV)
-0.1215040E+00 ( -3.306eV) -0.1128614E+00 ( -3.071eV)
-0.1226080E+00 ( -3.336eV) -0.1172670E+00 ( -3.191eV)
-0.1518460E+00 ( -4.132eV) -0.1518051E+00 ( -4.131eV)
-0.1522258E+00 ( -4.142eV) -0.1521305E+00 ( -4.140eV)
-0.2294223E+00 ( -6.243eV) -0.2095245E+00 ( -5.701eV)
-0.2480206E+00 ( -6.749eV) -0.2390671E+00 ( -6.505eV)
-0.2559243E+00 ( -6.964eV) -0.2473218E+00 ( -6.730eV)
-0.2882288E+00 ( -7.843eV) -0.2796425E+00 ( -7.610eV)
-0.3632881E+00 ( -9.886eV) -0.3555200E+00 ( -9.674eV)
-0.5597942E+00 ( -15.233eV) -0.5515330E+00 ( -15.008eV)
-0.5790013E+00 ( -15.756eV) -0.5700628E+00 ( -15.512eV)
-0.6263289E+00 ( -17.043eV) -0.6263586E+00 ( -17.044eV)
-0.8534038E+00 ( -23.222eV) -0.8481845E+00 ( -23.080eV)
Total PSPW energy : -0.6778167962E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378554610401061
== Center of Charge ==
spin up ( 0.0373, 0.0582, 0.1095 )
spin down ( 0.0982, -0.0575, 0.1401 )
total ( 0.0669, 0.0021, 0.1243 )
ionic ( 0.0740, -0.0193, 0.1406 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1635, -0.6966, 0.3865 ) au
|mu| = 0.8132 au, 2.0668 Debye
Translation force removed: ( 0.00003 0.00006 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000708 0.000634 -0.000374 )
2 Cl ( 0.000080 -0.000232 0.000054 )
3 Cl ( -0.000092 0.000338 -0.000242 )
4 Cl ( -0.000049 -0.000046 -0.000077 )
5 O ( 0.000664 -0.000583 0.000858 )
6 H ( 0.000002 -0.000179 0.000016 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.168726E-02
|F|/nion = 0.281210E-03
max|Fatom|= 0.123201E-02 ( 0.063eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223463E+02
main loop : 0.258406E+02
epilogue : 0.356049E+01
total : 0.517473E+02
cputime/step: 0.680015E+00 ( 38 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.517841E+02 0.136274E+01 100.0 %
i/o time : 0.462467E+01 0.121702E+00 8.9 %
FFTs : 0.750787E+01 0.197575E+00 14.5 %
dot products : 0.898289E+00 0.236392E-01 1.7 %
geodesic : 0.221303E+01 0.582377E-01 4.3 %
ffm_dgemm : 0.250598E+00 0.659468E-02 0.5 %
fmf_dgemm : 0.197990E+01 0.521026E-01 3.8 %
mmm_dgemm : 0.409079E-02 0.107652E-03 0.0 %
m_diagonalize : 0.868844E-02 0.228643E-03 0.0 %
exchange correlation : 0.611485E+01 0.160917E+00 11.8 %
local pseudopotentials : 0.264208E+00 0.695285E-02 0.5 %
non-local pseudopotentials : 0.154916E+01 0.407674E-01 3.0 %
structure factors : 0.584618E-01 0.153847E-02 0.1 %
phase factors : 0.398159E-04 0.104779E-05 0.0 %
masking and packing : 0.213930E+01 0.562974E-01 4.1 %
queue fft : 0.883663E+01 0.232543E+00 17.1 %
queue fft (serial) : 0.333110E+01 0.876606E-01 6.4 %
queue fft (message passing): 0.530584E+01 0.139627E+00 10.2 %
non-local psp FFM : 0.508266E+00 0.133754E-01 1.0 %
non-local psp FMF : 0.918821E+00 0.241795E-01 1.8 %
non-local psp FFM A : 0.240691E-01 0.633399E-03 0.0 %
non-local psp FFM B : 0.350580E+00 0.922578E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 13:01:10 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -67.78167962 -2.1D-06 0.00086 0.00040 0.00134 0.00294 2884.3
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:01:10 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:01:32 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168067E+02 -0.44798E-06 0.16126E-04
20 -0.6778168180E+02 -0.91512E-07 0.38020E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:01:55 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168180E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628207825E+01 ( -0.29176E+00/electron)
hartree energy : 0.1400242612E+03 ( 0.42432E+01/electron)
exc-corr energy : -0.1493423560E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7800317566E+02 ( 0.13001E+02/ion)
kinetic (planewave) : 0.3188393508E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3123455246E+03 ( -0.94650E+01/electron)
V_nl (planewave) : 0.9586706419E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800485225E+03 ( 0.84863E+01/electron)
V_xc. (planewave) : -0.1880184719E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301976773E+01
orbital energies:
-0.1327823E-01 ( -0.361eV)
-0.9240148E-01 ( -2.514eV) -0.8915836E-01 ( -2.426eV)
-0.1027132E+00 ( -2.795eV) -0.9958608E-01 ( -2.710eV)
-0.1118663E+00 ( -3.044eV) -0.1081169E+00 ( -2.942eV)
-0.1215247E+00 ( -3.307eV) -0.1128610E+00 ( -3.071eV)
-0.1226019E+00 ( -3.336eV) -0.1172975E+00 ( -3.192eV)
-0.1518250E+00 ( -4.131eV) -0.1517837E+00 ( -4.130eV)
-0.1522040E+00 ( -4.142eV) -0.1521078E+00 ( -4.139eV)
-0.2292965E+00 ( -6.240eV) -0.2093579E+00 ( -5.697eV)
-0.2478077E+00 ( -6.743eV) -0.2388918E+00 ( -6.501eV)
-0.2557323E+00 ( -6.959eV) -0.2471305E+00 ( -6.725eV)
-0.2882549E+00 ( -7.844eV) -0.2796863E+00 ( -7.611eV)
-0.3632292E+00 ( -9.884eV) -0.3554421E+00 ( -9.672eV)
-0.5598658E+00 ( -15.235eV) -0.5516069E+00 ( -15.010eV)
-0.5790599E+00 ( -15.757eV) -0.5701199E+00 ( -15.514eV)
-0.6263931E+00 ( -17.045eV) -0.6264226E+00 ( -17.046eV)
-0.8529036E+00 ( -23.209eV) -0.8476808E+00 ( -23.067eV)
Total PSPW energy : -0.6778168180E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378681588146534
== Center of Charge ==
spin up ( 0.0373, 0.0582, 0.1094 )
spin down ( 0.0982, -0.0575, 0.1400 )
total ( 0.0669, 0.0021, 0.1242 )
ionic ( 0.0740, -0.0193, 0.1404 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1625, -0.6960, 0.3845 ) au
|mu| = 0.8116 au, 2.0628 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223613E+02
main loop : 0.229892E+02
epilogue : 0.363312E+01
total : 0.489836E+02
cputime/step: 0.621329E+00 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.490174E+02 0.132479E+01 100.0 %
i/o time : 0.467217E+01 0.126275E+00 9.5 %
FFTs : 0.590006E+01 0.159461E+00 12.0 %
dot products : 0.714834E+00 0.193198E-01 1.5 %
geodesic : 0.211082E+01 0.570492E-01 4.3 %
ffm_dgemm : 0.235372E+00 0.636141E-02 0.5 %
fmf_dgemm : 0.188979E+01 0.510755E-01 3.9 %
mmm_dgemm : 0.387430E-02 0.104711E-03 0.0 %
m_diagonalize : 0.830006E-02 0.224326E-03 0.0 %
exchange correlation : 0.480486E+01 0.129861E+00 9.8 %
local pseudopotentials : 0.108604E+00 0.293525E-02 0.2 %
non-local pseudopotentials : 0.136321E+01 0.368435E-01 2.8 %
structure factors : 0.304080E-01 0.821838E-03 0.1 %
phase factors : 0.400533E-04 0.108252E-05 0.0 %
masking and packing : 0.187215E+01 0.505987E-01 3.8 %
queue fft : 0.829992E+01 0.224322E+00 16.9 %
queue fft (serial) : 0.323983E+01 0.875631E-01 6.6 %
queue fft (message passing): 0.486422E+01 0.131465E+00 9.9 %
non-local psp FFM : 0.410165E+00 0.110855E-01 0.8 %
non-local psp FMF : 0.899707E+00 0.243164E-01 1.8 %
non-local psp FFM A : 0.242260E-01 0.654758E-03 0.0 %
non-local psp FFM B : 0.343615E+00 0.928688E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 13:01:59 2021 <<<
Line search:
step= 1.00 grad=-3.5D-06 hess= 1.3D-06 energy= -67.781682 mode=downhill
new step= 1.36 predicted energy= -67.781682
--------
Step 28
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30999070 0.65462157 0.15352031
2 Cl 17.0000 -0.83116556 0.30808813 -1.77335167
3 Cl 17.0000 0.66044189 -3.04910858 1.01851048
4 Cl 17.0000 0.01892521 2.62677054 0.34187202
5 O 8.0000 0.50204287 -0.06586307 0.64675814
6 H 1.0000 0.54282429 -1.75031432 0.77342364
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.2586702582
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2242144149 -0.5513047589 -0.2869840033
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:01:59 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:02:21 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168202E+02 -0.85009E-07 0.21029E-05
20 -0.6778168209E+02 -0.69889E-07 0.53531E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:02:37 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168209E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627951451E+01 ( -0.29176E+00/electron)
hartree energy : 0.1400252067E+03 ( 0.42432E+01/electron)
exc-corr energy : -0.1493415023E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7800389146E+02 ( 0.13001E+02/ion)
kinetic (planewave) : 0.3188328891E+02 ( 0.96616E+00/electron)
V_local (planewave) : -0.3123467850E+03 ( -0.94651E+01/electron)
V_nl (planewave) : 0.9586866065E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800504134E+03 ( 0.84864E+01/electron)
V_xc. (planewave) : -0.1880173485E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301974852E+01
orbital energies:
-0.1328037E-01 ( -0.361eV)
-0.9241698E-01 ( -2.515eV) -0.8917452E-01 ( -2.427eV)
-0.1027333E+00 ( -2.796eV) -0.9960675E-01 ( -2.710eV)
-0.1118776E+00 ( -3.044eV) -0.1081274E+00 ( -2.942eV)
-0.1215370E+00 ( -3.307eV) -0.1128694E+00 ( -3.071eV)
-0.1226073E+00 ( -3.336eV) -0.1173130E+00 ( -3.192eV)
-0.1518182E+00 ( -4.131eV) -0.1517767E+00 ( -4.130eV)
-0.1521970E+00 ( -4.142eV) -0.1521004E+00 ( -4.139eV)
-0.2292666E+00 ( -6.239eV) -0.2093154E+00 ( -5.696eV)
-0.2477535E+00 ( -6.742eV) -0.2388476E+00 ( -6.499eV)
-0.2556836E+00 ( -6.958eV) -0.2470817E+00 ( -6.723eV)
-0.2882763E+00 ( -7.844eV) -0.2797123E+00 ( -7.611eV)
-0.3632256E+00 ( -9.884eV) -0.3554302E+00 ( -9.672eV)
-0.5598958E+00 ( -15.236eV) -0.5516387E+00 ( -15.011eV)
-0.5790878E+00 ( -15.758eV) -0.5701478E+00 ( -15.515eV)
-0.6264178E+00 ( -17.046eV) -0.6264473E+00 ( -17.047eV)
-0.8527561E+00 ( -23.205eV) -0.8475316E+00 ( -23.063eV)
Total PSPW energy : -0.6778168209E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378732782293412
== Center of Charge ==
spin up ( 0.0373, 0.0582, 0.1094 )
spin down ( 0.0982, -0.0575, 0.1399 )
total ( 0.0669, 0.0021, 0.1242 )
ionic ( 0.0740, -0.0193, 0.1404 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1620, -0.6958, 0.3835 ) au
|mu| = 0.8108 au, 2.0607 Debye
Translation force removed: ( -0.00000 0.00000 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000306 -0.000193 0.000439 )
2 Cl ( 0.000065 -0.000085 -0.000055 )
3 Cl ( 0.000011 -0.000057 -0.000090 )
4 Cl ( -0.000018 -0.000019 -0.000052 )
5 O ( -0.000355 0.000449 0.000117 )
6 H ( -0.000022 0.000375 -0.000130 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.923029E-03
|F|/nion = 0.153838E-03
max|Fatom|= 0.584185E-03 ( 0.030eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223456E+02
main loop : 0.164709E+02
epilogue : 0.440549E+01
total : 0.432220E+02
cputime/step: 0.633497E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.432549E+02 0.166365E+01 100.0 %
i/o time : 0.546510E+01 0.210196E+00 12.6 %
FFTs : 0.419661E+01 0.161408E+00 9.7 %
dot products : 0.560543E+00 0.215594E-01 1.3 %
geodesic : 0.142167E+01 0.546795E-01 3.3 %
ffm_dgemm : 0.163798E+00 0.629992E-02 0.4 %
fmf_dgemm : 0.127819E+01 0.491613E-01 3.0 %
mmm_dgemm : 0.264621E-02 0.101777E-03 0.0 %
m_diagonalize : 0.577378E-02 0.222068E-03 0.0 %
exchange correlation : 0.337378E+01 0.129761E+00 7.8 %
local pseudopotentials : 0.264486E+00 0.101725E-01 0.6 %
non-local pseudopotentials : 0.101858E+01 0.391761E-01 2.4 %
structure factors : 0.483405E-01 0.185925E-02 0.1 %
phase factors : 0.400543E-04 0.154055E-05 0.0 %
masking and packing : 0.143045E+01 0.550172E-01 3.3 %
queue fft : 0.576621E+01 0.221777E+00 13.3 %
queue fft (serial) : 0.228712E+01 0.879663E-01 5.3 %
queue fft (message passing): 0.333876E+01 0.128414E+00 7.7 %
non-local psp FFM : 0.285997E+00 0.109999E-01 0.7 %
non-local psp FMF : 0.629159E+00 0.241984E-01 1.5 %
non-local psp FFM A : 0.166546E-01 0.640562E-03 0.0 %
non-local psp FFM B : 0.241762E+00 0.929853E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:02:42 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -67.78168209 -2.5D-06 0.00045 0.00022 0.00115 0.00291 2976.6
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:02:42 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:03:05 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168295E+02 -0.65841E-07 0.13823E-05
20 -0.6778168300E+02 -0.50752E-07 0.39560E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:03:20 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168300E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628227915E+01 ( -0.29176E+00/electron)
hartree energy : 0.1400261298E+03 ( 0.42432E+01/electron)
exc-corr energy : -0.1493418132E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7800507782E+02 ( 0.13001E+02/ion)
kinetic (planewave) : 0.3188363628E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3123490618E+03 ( -0.94651E+01/electron)
V_nl (planewave) : 0.9586716204E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800522596E+03 ( 0.84864E+01/electron)
V_xc. (planewave) : -0.1880177821E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301980233E+01
orbital energies:
-0.1330023E-01 ( -0.362eV)
-0.9242086E-01 ( -2.515eV) -0.8917845E-01 ( -2.427eV)
-0.1027337E+00 ( -2.796eV) -0.9960730E-01 ( -2.710eV)
-0.1118793E+00 ( -3.044eV) -0.1081298E+00 ( -2.942eV)
-0.1215383E+00 ( -3.307eV) -0.1128772E+00 ( -3.072eV)
-0.1226158E+00 ( -3.337eV) -0.1173123E+00 ( -3.192eV)
-0.1517971E+00 ( -4.131eV) -0.1517557E+00 ( -4.130eV)
-0.1521765E+00 ( -4.141eV) -0.1520801E+00 ( -4.138eV)
-0.2292810E+00 ( -6.239eV) -0.2093491E+00 ( -5.697eV)
-0.2477936E+00 ( -6.743eV) -0.2388725E+00 ( -6.500eV)
-0.2557304E+00 ( -6.959eV) -0.2471259E+00 ( -6.725eV)
-0.2882591E+00 ( -7.844eV) -0.2796874E+00 ( -7.611eV)
-0.3632447E+00 ( -9.884eV) -0.3554528E+00 ( -9.672eV)
-0.5598893E+00 ( -15.235eV) -0.5516326E+00 ( -15.011eV)
-0.5790786E+00 ( -15.758eV) -0.5701396E+00 ( -15.514eV)
-0.6263635E+00 ( -17.044eV) -0.6263930E+00 ( -17.045eV)
-0.8528785E+00 ( -23.208eV) -0.8476536E+00 ( -23.066eV)
Total PSPW energy : -0.6778168300E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378710134608262
== Center of Charge ==
spin up ( 0.0374, 0.0580, 0.1095 )
spin down ( 0.0983, -0.0576, 0.1400 )
total ( 0.0669, 0.0020, 0.1243 )
ionic ( 0.0740, -0.0194, 0.1404 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1621, -0.6955, 0.3836 ) au
|mu| = 0.8107 au, 2.0604 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223477E+02
main loop : 0.160955E+02
epilogue : 0.417674E+01
total : 0.426200E+02
cputime/step: 0.619056E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.426521E+02 0.164046E+01 100.0 %
i/o time : 0.522244E+01 0.200863E+00 12.2 %
FFTs : 0.413213E+01 0.158928E+00 9.7 %
dot products : 0.519301E+00 0.199731E-01 1.2 %
geodesic : 0.141428E+01 0.543953E-01 3.3 %
ffm_dgemm : 0.164690E+00 0.633424E-02 0.4 %
fmf_dgemm : 0.125585E+01 0.483019E-01 2.9 %
mmm_dgemm : 0.263619E-02 0.101392E-03 0.0 %
m_diagonalize : 0.562238E-02 0.216245E-03 0.0 %
exchange correlation : 0.337350E+01 0.129750E+00 7.9 %
local pseudopotentials : 0.109852E+00 0.422508E-02 0.3 %
non-local pseudopotentials : 0.951214E+00 0.365852E-01 2.2 %
structure factors : 0.198166E-01 0.762175E-03 0.0 %
phase factors : 0.391006E-04 0.150387E-05 0.0 %
masking and packing : 0.134446E+01 0.517101E-01 3.2 %
queue fft : 0.581657E+01 0.223714E+00 13.6 %
queue fft (serial) : 0.221710E+01 0.852732E-01 5.2 %
queue fft (message passing): 0.345941E+01 0.133054E+00 8.1 %
non-local psp FFM : 0.294731E+00 0.113358E-01 0.7 %
non-local psp FMF : 0.621485E+00 0.239033E-01 1.5 %
non-local psp FFM A : 0.170773E-01 0.656821E-03 0.0 %
non-local psp FFM B : 0.242358E+00 0.932147E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:03:25 2021 <<<
Line search:
step= 1.00 grad=-8.4D-07 hess=-7.7D-08 energy= -67.781683 mode=negative
new step= 2.00 predicted energy= -67.781684
--------
Step 29
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30990438 0.65456292 0.15404667
2 Cl 17.0000 -0.83095631 0.30737194 -1.77317755
3 Cl 17.0000 0.66038790 -3.04920109 1.01821393
4 Cl 17.0000 0.01903554 2.62677573 0.34167013
5 O 8.0000 0.50193513 -0.06560470 0.64716001
6 H 1.0000 0.54258011 -1.74971053 0.77281972
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.2620135106
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2316353257 -0.5727356583 -0.2865005399
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:03:25 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:03:47 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168358E+02 -0.66590E-07 0.13676E-05
20 -0.6778168363E+02 -0.49791E-07 0.39118E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:04:04 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168363E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628589160E+01 ( -0.29178E+00/electron)
hartree energy : 0.1400269646E+03 ( 0.42432E+01/electron)
exc-corr energy : -0.1493420273E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7800626438E+02 ( 0.13001E+02/ion)
kinetic (planewave) : 0.3188393514E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3123512502E+03 ( -0.94652E+01/electron)
V_nl (planewave) : 0.9586605157E+01 ( 0.29050E+00/electron)
V_Coul (planewave) : 0.2800539292E+03 ( 0.84865E+01/electron)
V_xc. (planewave) : -0.1880180851E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301988732E+01
orbital energies:
-0.1332423E-01 ( -0.363eV)
-0.9242222E-01 ( -2.515eV) -0.8917950E-01 ( -2.427eV)
-0.1027309E+00 ( -2.795eV) -0.9960419E-01 ( -2.710eV)
-0.1118819E+00 ( -3.044eV) -0.1081333E+00 ( -2.942eV)
-0.1215394E+00 ( -3.307eV) -0.1128889E+00 ( -3.072eV)
-0.1226280E+00 ( -3.337eV) -0.1173101E+00 ( -3.192eV)
-0.1517724E+00 ( -4.130eV) -0.1517310E+00 ( -4.129eV)
-0.1521525E+00 ( -4.140eV) -0.1520563E+00 ( -4.138eV)
-0.2293032E+00 ( -6.240eV) -0.2093942E+00 ( -5.698eV)
-0.2478451E+00 ( -6.744eV) -0.2389066E+00 ( -6.501eV)
-0.2557908E+00 ( -6.960eV) -0.2471839E+00 ( -6.726eV)
-0.2882420E+00 ( -7.844eV) -0.2796627E+00 ( -7.610eV)
-0.3632740E+00 ( -9.885eV) -0.3554864E+00 ( -9.673eV)
-0.5598778E+00 ( -15.235eV) -0.5516206E+00 ( -15.010eV)
-0.5790687E+00 ( -15.757eV) -0.5701302E+00 ( -15.514eV)
-0.6262987E+00 ( -17.043eV) -0.6263282E+00 ( -17.043eV)
-0.8530228E+00 ( -23.212eV) -0.8477985E+00 ( -23.070eV)
Total PSPW energy : -0.6778168363E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378661349937204
== Center of Charge ==
spin up ( 0.0374, 0.0579, 0.1095 )
spin down ( 0.0983, -0.0577, 0.1400 )
total ( 0.0669, 0.0018, 0.1243 )
ionic ( 0.0740, -0.0195, 0.1405 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1623, -0.6951, 0.3839 ) au
|mu| = 0.8105 au, 2.0600 Debye
Translation force removed: ( 0.00002 0.00002 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000134 0.000197 0.000080 )
2 Cl ( 0.000067 -0.000164 -0.000058 )
3 Cl ( -0.000039 0.000096 -0.000181 )
4 Cl ( -0.000002 -0.000040 -0.000036 )
5 O ( 0.000043 0.000078 0.000549 )
6 H ( -0.000009 0.000081 -0.000075 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.682112E-03
|F|/nion = 0.113685E-03
max|Fatom|= 0.555857E-03 ( 0.029eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223445E+02
main loop : 0.170082E+02
epilogue : 0.419423E+01
total : 0.435469E+02
cputime/step: 0.629934E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.435834E+02 0.161420E+01 100.0 %
i/o time : 0.525647E+01 0.194684E+00 12.1 %
FFTs : 0.437279E+01 0.161955E+00 10.0 %
dot products : 0.578203E+00 0.214149E-01 1.3 %
geodesic : 0.145042E+01 0.537192E-01 3.3 %
ffm_dgemm : 0.162126E+00 0.600466E-02 0.4 %
fmf_dgemm : 0.130509E+01 0.483368E-01 3.0 %
mmm_dgemm : 0.270414E-02 0.100153E-03 0.0 %
m_diagonalize : 0.570439E-02 0.211274E-03 0.0 %
exchange correlation : 0.351207E+01 0.130077E+00 8.1 %
local pseudopotentials : 0.264242E+00 0.978675E-02 0.6 %
non-local pseudopotentials : 0.105934E+01 0.392347E-01 2.4 %
structure factors : 0.493504E-01 0.182779E-02 0.1 %
phase factors : 0.398149E-04 0.147463E-05 0.0 %
masking and packing : 0.144614E+01 0.535606E-01 3.3 %
queue fft : 0.599218E+01 0.221933E+00 13.7 %
queue fft (serial) : 0.237373E+01 0.879160E-01 5.4 %
queue fft (message passing): 0.347409E+01 0.128670E+00 8.0 %
non-local psp FFM : 0.300264E+00 0.111209E-01 0.7 %
non-local psp FMF : 0.653113E+00 0.241894E-01 1.5 %
non-local psp FFM A : 0.173205E-01 0.641500E-03 0.0 %
non-local psp FFM B : 0.251770E+00 0.932480E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:04:08 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -67.78168363 -1.5D-06 0.00055 0.00016 0.00064 0.00135 3062.9
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:04:08 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:04:31 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168421E+02 -0.14784E-06 0.43775E-05
20 -0.6778168440E+02 -0.81781E-07 0.24022E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:04:49 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168440E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628393326E+01 ( -0.29177E+00/electron)
hartree energy : 0.1400267850E+03 ( 0.42432E+01/electron)
exc-corr energy : -0.1493408478E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7800592628E+02 ( 0.13001E+02/ion)
kinetic (planewave) : 0.3188331782E+02 ( 0.96616E+00/electron)
V_local (planewave) : -0.3123503859E+03 ( -0.94652E+01/electron)
V_nl (planewave) : 0.9586757183E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800535700E+03 ( 0.84865E+01/electron)
V_xc. (planewave) : -0.1880165241E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301988437E+01
orbital energies:
-0.1335293E-01 ( -0.363eV)
-0.9244386E-01 ( -2.516eV) -0.8920138E-01 ( -2.427eV)
-0.1027494E+00 ( -2.796eV) -0.9962270E-01 ( -2.711eV)
-0.1118933E+00 ( -3.045eV) -0.1081443E+00 ( -2.943eV)
-0.1215476E+00 ( -3.308eV) -0.1129035E+00 ( -3.072eV)
-0.1226409E+00 ( -3.337eV) -0.1173190E+00 ( -3.192eV)
-0.1517509E+00 ( -4.129eV) -0.1517094E+00 ( -4.128eV)
-0.1521311E+00 ( -4.140eV) -0.1520346E+00 ( -4.137eV)
-0.2292797E+00 ( -6.239eV) -0.2093684E+00 ( -5.697eV)
-0.2478027E+00 ( -6.743eV) -0.2388673E+00 ( -6.500eV)
-0.2557678E+00 ( -6.960eV) -0.2471599E+00 ( -6.726eV)
-0.2882455E+00 ( -7.844eV) -0.2796698E+00 ( -7.610eV)
-0.3632809E+00 ( -9.885eV) -0.3554886E+00 ( -9.673eV)
-0.5598961E+00 ( -15.236eV) -0.5516384E+00 ( -15.011eV)
-0.5790810E+00 ( -15.758eV) -0.5701426E+00 ( -15.514eV)
-0.6262906E+00 ( -17.042eV) -0.6263201E+00 ( -17.043eV)
-0.8529369E+00 ( -23.210eV) -0.8477121E+00 ( -23.068eV)
Total PSPW energy : -0.6778168440E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378698302812808
== Center of Charge ==
spin up ( 0.0374, 0.0578, 0.1095 )
spin down ( 0.0983, -0.0578, 0.1399 )
total ( 0.0669, 0.0018, 0.1243 )
ionic ( 0.0740, -0.0196, 0.1404 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1620, -0.6944, 0.3833 ) au
|mu| = 0.8095 au, 2.0575 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223580E+02
main loop : 0.179186E+02
epilogue : 0.453403E+01
total : 0.448107E+02
cputime/step: 0.617884E+00 ( 29 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.448428E+02 0.154630E+01 100.0 %
i/o time : 0.558942E+01 0.192738E+00 12.5 %
FFTs : 0.465250E+01 0.160431E+00 10.4 %
dot products : 0.560507E+00 0.193278E-01 1.2 %
geodesic : 0.158342E+01 0.546006E-01 3.5 %
ffm_dgemm : 0.179019E+00 0.617307E-02 0.4 %
fmf_dgemm : 0.141914E+01 0.489360E-01 3.2 %
mmm_dgemm : 0.292325E-02 0.100802E-03 0.0 %
m_diagonalize : 0.645208E-02 0.222485E-03 0.0 %
exchange correlation : 0.378776E+01 0.130612E+00 8.4 %
local pseudopotentials : 0.108945E+00 0.375672E-02 0.2 %
non-local pseudopotentials : 0.107132E+01 0.369421E-01 2.4 %
structure factors : 0.243153E-01 0.838457E-03 0.1 %
phase factors : 0.391006E-04 0.134830E-05 0.0 %
masking and packing : 0.159771E+01 0.550935E-01 3.6 %
queue fft : 0.643426E+01 0.221871E+00 14.3 %
queue fft (serial) : 0.254189E+01 0.876512E-01 5.7 %
queue fft (message passing): 0.373590E+01 0.128824E+00 8.3 %
non-local psp FFM : 0.328430E+00 0.113252E-01 0.7 %
non-local psp FMF : 0.701032E+00 0.241735E-01 1.6 %
non-local psp FFM A : 0.186521E-01 0.643175E-03 0.0 %
non-local psp FFM B : 0.267147E+00 0.921197E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:04:53 2021 <<<
Line search:
step= 1.00 grad=-9.4D-07 hess= 1.7D-07 energy= -67.781684 mode=downhill
new step= 2.76 predicted energy= -67.781685
--------
Step 30
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30995433 0.65468709 0.15427709
2 Cl 17.0000 -0.83078790 0.30591136 -1.77291534
3 Cl 17.0000 0.65999634 -3.04859785 1.01673448
4 Cl 17.0000 0.01928347 2.62698168 0.34132715
5 O 8.0000 0.50195771 -0.06547406 0.64844838
6 H 1.0000 0.54258271 -1.74931396 0.77286114
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.2669692030
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2322112586 -0.5895293130 -0.3144547647
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:04:53 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:05:16 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168455E+02 -0.43098E-06 0.13526E-04
20 -0.6778168563E+02 -0.85644E-07 0.36177E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:05:38 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168563E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627536416E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400269829E+03 ( 0.42432E+01/electron)
exc-corr energy : -0.1493390062E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7800532675E+02 ( 0.13001E+02/ion)
kinetic (planewave) : 0.3188233524E+02 ( 0.96613E+00/electron)
V_local (planewave) : -0.3123494554E+03 ( -0.94651E+01/electron)
V_nl (planewave) : 0.9587025441E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2800539659E+03 ( 0.84865E+01/electron)
V_xc. (planewave) : -0.1880140758E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1301970867E+01
orbital energies:
-0.1337594E-01 ( -0.364eV)
-0.9246963E-01 ( -2.516eV) -0.8922774E-01 ( -2.428eV)
-0.1027694E+00 ( -2.797eV) -0.9964284E-01 ( -2.711eV)
-0.1118985E+00 ( -3.045eV) -0.1081486E+00 ( -2.943eV)
-0.1215466E+00 ( -3.307eV) -0.1129086E+00 ( -3.072eV)
-0.1226444E+00 ( -3.337eV) -0.1173211E+00 ( -3.192eV)
-0.1517222E+00 ( -4.129eV) -0.1516805E+00 ( -4.127eV)
-0.1521028E+00 ( -4.139eV) -0.1520059E+00 ( -4.136eV)
-0.2292148E+00 ( -6.237eV) -0.2092934E+00 ( -5.695eV)
-0.2476982E+00 ( -6.740eV) -0.2387739E+00 ( -6.497eV)
-0.2556927E+00 ( -6.958eV) -0.2470823E+00 ( -6.724eV)
-0.2882380E+00 ( -7.843eV) -0.2796696E+00 ( -7.610eV)
-0.3632651E+00 ( -9.885eV) -0.3554652E+00 ( -9.673eV)
-0.5599142E+00 ( -15.236eV) -0.5516555E+00 ( -15.011eV)
-0.5790824E+00 ( -15.758eV) -0.5701439E+00 ( -15.515eV)
-0.6262947E+00 ( -17.042eV) -0.6263241E+00 ( -17.043eV)
-0.8527450E+00 ( -23.205eV) -0.8475189E+00 ( -23.062eV)
Total PSPW energy : -0.6778168563E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378863467875945
== Center of Charge ==
spin up ( 0.0374, 0.0577, 0.1094 )
spin down ( 0.0983, -0.0580, 0.1399 )
total ( 0.0670, 0.0016, 0.1242 )
ionic ( 0.0741, -0.0197, 0.1404 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1615, -0.6932, 0.3830 ) au
|mu| = 0.8083 au, 2.0543 Debye
Translation force removed: ( 0.00001 -0.00003 -0.00006)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000348 -0.000175 0.000395 )
2 Cl ( 0.000124 -0.000133 0.000161 )
3 Cl ( -0.000034 -0.000014 -0.000174 )
4 Cl ( -0.000029 -0.000034 -0.000074 )
5 O ( -0.000390 0.000482 -0.000099 )
6 H ( -0.000035 0.000371 -0.000070 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.971549E-03
|F|/nion = 0.161925E-03
max|Fatom|= 0.627604E-03 ( 0.032eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223409E+02
main loop : 0.232526E+02
epilogue : 0.359200E+01
total : 0.491856E+02
cputime/step: 0.628449E+00 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.492201E+02 0.133027E+01 100.0 %
i/o time : 0.465128E+01 0.125710E+00 9.4 %
FFTs : 0.597472E+01 0.161479E+00 12.1 %
dot products : 0.791985E+00 0.214050E-01 1.6 %
geodesic : 0.211137E+01 0.570640E-01 4.3 %
ffm_dgemm : 0.238727E+00 0.645208E-02 0.5 %
fmf_dgemm : 0.188966E+01 0.510719E-01 3.8 %
mmm_dgemm : 0.396037E-02 0.107037E-03 0.0 %
m_diagonalize : 0.836801E-02 0.226162E-03 0.0 %
exchange correlation : 0.481441E+01 0.130119E+00 9.8 %
local pseudopotentials : 0.263681E+00 0.712651E-02 0.5 %
non-local pseudopotentials : 0.143312E+01 0.387329E-01 2.9 %
structure factors : 0.576619E-01 0.155843E-02 0.1 %
phase factors : 0.388622E-04 0.105033E-05 0.0 %
masking and packing : 0.199486E+01 0.539152E-01 4.1 %
queue fft : 0.822883E+01 0.222401E+00 16.7 %
queue fft (serial) : 0.323962E+01 0.875574E-01 6.6 %
queue fft (message passing): 0.478476E+01 0.129318E+00 9.7 %
non-local psp FFM : 0.414836E+00 0.112118E-01 0.8 %
non-local psp FMF : 0.897273E+00 0.242506E-01 1.8 %
non-local psp FFM A : 0.243769E-01 0.658836E-03 0.0 %
non-local psp FFM B : 0.345938E+00 0.934967E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 13:05:42 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -67.78168563 -2.0D-06 0.00048 0.00023 0.00118 0.00280 3157.1
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:05:43 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:06:05 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168614E+02 -0.16732E-06 0.39778E-05
20 -0.6778168649E+02 -0.96634E-07 0.84395E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:06:28 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168649E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627996446E+01 ( -0.29176E+00/electron)
hartree energy : 0.1400377816E+03 ( 0.42436E+01/electron)
exc-corr energy : -0.1493424378E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7801647257E+02 ( 0.13003E+02/ion)
kinetic (planewave) : 0.3188375585E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3123722312E+03 ( -0.94658E+01/electron)
V_nl (planewave) : 0.9586778404E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800755632E+03 ( 0.84871E+01/electron)
V_xc. (planewave) : -0.1880186279E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301971841E+01
orbital energies:
-0.1332419E-01 ( -0.363eV)
-0.9244566E-01 ( -2.516eV) -0.8920364E-01 ( -2.427eV)
-0.1027456E+00 ( -2.796eV) -0.9961848E-01 ( -2.711eV)
-0.1118910E+00 ( -3.045eV) -0.1081422E+00 ( -2.943eV)
-0.1215477E+00 ( -3.308eV) -0.1129001E+00 ( -3.072eV)
-0.1226339E+00 ( -3.337eV) -0.1173182E+00 ( -3.192eV)
-0.1517097E+00 ( -4.128eV) -0.1516680E+00 ( -4.127eV)
-0.1520903E+00 ( -4.139eV) -0.1519936E+00 ( -4.136eV)
-0.2292512E+00 ( -6.238eV) -0.2093486E+00 ( -5.697eV)
-0.2477834E+00 ( -6.743eV) -0.2388408E+00 ( -6.499eV)
-0.2557572E+00 ( -6.960eV) -0.2471470E+00 ( -6.725eV)
-0.2882459E+00 ( -7.844eV) -0.2796675E+00 ( -7.610eV)
-0.3632727E+00 ( -9.885eV) -0.3554798E+00 ( -9.673eV)
-0.5599089E+00 ( -15.236eV) -0.5516517E+00 ( -15.011eV)
-0.5790877E+00 ( -15.758eV) -0.5701487E+00 ( -15.515eV)
-0.6262665E+00 ( -17.042eV) -0.6262959E+00 ( -17.043eV)
-0.8529178E+00 ( -23.209eV) -0.8476930E+00 ( -23.067eV)
Total PSPW energy : -0.6778168649E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378746420039633
== Center of Charge ==
spin up ( 0.0375, 0.0575, 0.1094 )
spin down ( 0.0984, -0.0581, 0.1398 )
total ( 0.0670, 0.0015, 0.1241 )
ionic ( 0.0741, -0.0198, 0.1403 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1616, -0.6930, 0.3834 ) au
|mu| = 0.8084 au, 2.0545 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223573E+02
main loop : 0.229429E+02
epilogue : 0.365138E+01
total : 0.489516E+02
cputime/step: 0.764763E+00 ( 30 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.489854E+02 0.163285E+01 100.0 %
i/o time : 0.470838E+01 0.156946E+00 9.6 %
FFTs : 0.722601E+01 0.240867E+00 14.8 %
dot products : 0.756127E+00 0.252042E-01 1.5 %
geodesic : 0.173822E+01 0.579407E-01 3.5 %
ffm_dgemm : 0.226534E+00 0.755114E-02 0.5 %
fmf_dgemm : 0.148985E+01 0.496618E-01 3.0 %
mmm_dgemm : 0.312543E-02 0.104181E-03 0.0 %
m_diagonalize : 0.679516E-02 0.226505E-03 0.0 %
exchange correlation : 0.588919E+01 0.196306E+00 12.0 %
local pseudopotentials : 0.108404E+00 0.361346E-02 0.2 %
non-local pseudopotentials : 0.116704E+01 0.389012E-01 2.4 %
structure factors : 0.331723E-01 0.110574E-02 0.1 %
phase factors : 0.381470E-04 0.127157E-05 0.0 %
masking and packing : 0.174078E+01 0.580259E-01 3.6 %
queue fft : 0.837622E+01 0.279207E+00 17.1 %
queue fft (serial) : 0.255924E+01 0.853080E-01 5.2 %
queue fft (message passing): 0.565724E+01 0.188575E+00 11.5 %
non-local psp FFM : 0.398934E+00 0.132978E-01 0.8 %
non-local psp FMF : 0.726310E+00 0.242103E-01 1.5 %
non-local psp FFM A : 0.190593E-01 0.635310E-03 0.0 %
non-local psp FFM B : 0.274612E+00 0.915373E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:06:31 2021 <<<
Line search:
step= 1.00 grad=-1.4D-06 hess= 5.3D-07 energy= -67.781686 mode=downhill
new step= 1.32 predicted energy= -67.781687
--------
Step 31
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30989508 0.65466130 0.15461369
2 Cl 17.0000 -0.83021336 0.30518024 -1.77193063
3 Cl 17.0000 0.65973965 -3.04852614 1.01591596
4 Cl 17.0000 0.01916236 2.62702477 0.34088296
5 O 8.0000 0.50188492 -0.06528191 0.64838878
6 H 1.0000 0.54239952 -1.74886400 0.77286215
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.3206010423
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2377564582 -0.6058662024 -0.3204683293
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:06:32 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:06:54 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168682E+02 -0.39895E-07 0.41548E-06
20 -0.6778168685E+02 -0.36597E-07 0.26214E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:07:10 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168685E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627993261E+01 ( -0.29176E+00/electron)
hartree energy : 0.1400413729E+03 ( 0.42437E+01/electron)
exc-corr energy : -0.1493435723E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7802002358E+02 ( 0.13003E+02/ion)
kinetic (planewave) : 0.3188427857E+02 ( 0.96619E+00/electron)
V_local (planewave) : -0.3123796793E+03 ( -0.94661E+01/electron)
V_nl (planewave) : 0.9586674629E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800827458E+03 ( 0.84874E+01/electron)
V_xc. (planewave) : -0.1880201296E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301966790E+01
orbital energies:
-0.1330047E-01 ( -0.362eV)
-0.9243666E-01 ( -2.515eV) -0.8919455E-01 ( -2.427eV)
-0.1027385E+00 ( -2.796eV) -0.9961156E-01 ( -2.711eV)
-0.1118829E+00 ( -3.045eV) -0.1081343E+00 ( -2.943eV)
-0.1215433E+00 ( -3.307eV) -0.1128929E+00 ( -3.072eV)
-0.1226269E+00 ( -3.337eV) -0.1173131E+00 ( -3.192eV)
-0.1517044E+00 ( -4.128eV) -0.1516627E+00 ( -4.127eV)
-0.1520852E+00 ( -4.138eV) -0.1519886E+00 ( -4.136eV)
-0.2292582E+00 ( -6.238eV) -0.2093601E+00 ( -5.697eV)
-0.2478036E+00 ( -6.743eV) -0.2388561E+00 ( -6.500eV)
-0.2557650E+00 ( -6.960eV) -0.2471547E+00 ( -6.725eV)
-0.2882460E+00 ( -7.844eV) -0.2796661E+00 ( -7.610eV)
-0.3632714E+00 ( -9.885eV) -0.3554814E+00 ( -9.673eV)
-0.5599069E+00 ( -15.236eV) -0.5516506E+00 ( -15.011eV)
-0.5790825E+00 ( -15.758eV) -0.5701430E+00 ( -15.515eV)
-0.6262564E+00 ( -17.041eV) -0.6262858E+00 ( -17.042eV)
-0.8529569E+00 ( -23.210eV) -0.8477325E+00 ( -23.068eV)
Total PSPW energy : -0.6778168685E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378656911827235
== Center of Charge ==
spin up ( 0.0375, 0.0575, 0.1094 )
spin down ( 0.0984, -0.0581, 0.1398 )
total ( 0.0670, 0.0014, 0.1241 )
ionic ( 0.0741, -0.0199, 0.1403 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1615, -0.6932, 0.3834 ) au
|mu| = 0.8085 au, 2.0549 Debye
Translation force removed: ( 0.00001 -0.00002 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000057 0.000150 0.000041 )
2 Cl ( 0.000100 -0.000096 0.000045 )
3 Cl ( -0.000031 0.000017 -0.000168 )
4 Cl ( -0.000048 -0.000052 -0.000124 )
5 O ( 0.000001 0.000142 0.000523 )
6 H ( -0.000023 0.000255 -0.000110 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.685730E-03
|F|/nion = 0.114288E-03
max|Fatom|= 0.542146E-03 ( 0.028eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223370E+02
main loop : 0.164228E+02
epilogue : 0.360866E+01
total : 0.423685E+02
cputime/step: 0.631646E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.424012E+02 0.163082E+01 100.0 %
i/o time : 0.466044E+01 0.179248E+00 11.0 %
FFTs : 0.418335E+01 0.160898E+00 9.9 %
dot products : 0.588471E+00 0.226335E-01 1.4 %
geodesic : 0.141261E+01 0.543312E-01 3.3 %
ffm_dgemm : 0.164480E+00 0.632614E-02 0.4 %
fmf_dgemm : 0.126117E+01 0.485065E-01 3.0 %
mmm_dgemm : 0.266743E-02 0.102593E-03 0.0 %
m_diagonalize : 0.583815E-02 0.224544E-03 0.0 %
exchange correlation : 0.337995E+01 0.129998E+00 8.0 %
local pseudopotentials : 0.265760E+00 0.102215E-01 0.6 %
non-local pseudopotentials : 0.101564E+01 0.390630E-01 2.4 %
structure factors : 0.450703E-01 0.173347E-02 0.1 %
phase factors : 0.402917E-04 0.154968E-05 0.0 %
masking and packing : 0.134382E+01 0.516856E-01 3.2 %
queue fft : 0.582562E+01 0.224062E+00 13.7 %
queue fft (serial) : 0.222412E+01 0.855429E-01 5.2 %
queue fft (message passing): 0.346164E+01 0.133140E+00 8.2 %
non-local psp FFM : 0.298509E+00 0.114811E-01 0.7 %
non-local psp FMF : 0.621556E+00 0.239060E-01 1.5 %
non-local psp FFM A : 0.171341E-01 0.659003E-03 0.0 %
non-local psp FFM B : 0.242611E+00 0.933118E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:07:14 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 31 -67.78168685 -1.2D-06 0.00052 0.00016 0.00080 0.00186 3248.5
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:07:14 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:07:37 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168723E+02 -0.14618E-06 0.35542E-05
20 -0.6778168743E+02 -0.93141E-07 0.20485E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:07:54 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168743E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627864905E+01 ( -0.29175E+00/electron)
hartree energy : 0.1400478056E+03 ( 0.42439E+01/electron)
exc-corr energy : -0.1493440104E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7802630876E+02 ( 0.13004E+02/ion)
kinetic (planewave) : 0.3188431194E+02 ( 0.96619E+00/electron)
V_local (planewave) : -0.3123924398E+03 ( -0.94664E+01/electron)
V_nl (planewave) : 0.9586727079E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2800956112E+03 ( 0.84877E+01/electron)
V_xc. (planewave) : -0.1880207537E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301962449E+01
orbital energies:
-0.1326110E-01 ( -0.361eV)
-0.9244405E-01 ( -2.516eV) -0.8920235E-01 ( -2.427eV)
-0.1027526E+00 ( -2.796eV) -0.9962610E-01 ( -2.711eV)
-0.1118985E+00 ( -3.045eV) -0.1081495E+00 ( -2.943eV)
-0.1215672E+00 ( -3.308eV) -0.1129062E+00 ( -3.072eV)
-0.1226369E+00 ( -3.337eV) -0.1173386E+00 ( -3.193eV)
-0.1516755E+00 ( -4.127eV) -0.1516337E+00 ( -4.126eV)
-0.1520562E+00 ( -4.138eV) -0.1519593E+00 ( -4.135eV)
-0.2292370E+00 ( -6.238eV) -0.2093482E+00 ( -5.697eV)
-0.2477870E+00 ( -6.743eV) -0.2388358E+00 ( -6.499eV)
-0.2557575E+00 ( -6.960eV) -0.2471468E+00 ( -6.725eV)
-0.2882485E+00 ( -7.844eV) -0.2796655E+00 ( -7.610eV)
-0.3632763E+00 ( -9.885eV) -0.3554828E+00 ( -9.673eV)
-0.5599426E+00 ( -15.237eV) -0.5516889E+00 ( -15.012eV)
-0.5791274E+00 ( -15.759eV) -0.5701877E+00 ( -15.516eV)
-0.6262116E+00 ( -17.040eV) -0.6262410E+00 ( -17.041eV)
-0.8528991E+00 ( -23.209eV) -0.8476736E+00 ( -23.067eV)
Total PSPW energy : -0.6778168743E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378559358590991
== Center of Charge ==
spin up ( 0.0375, 0.0574, 0.1094 )
spin down ( 0.0984, -0.0583, 0.1398 )
total ( 0.0670, 0.0013, 0.1241 )
ionic ( 0.0741, -0.0200, 0.1403 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1612, -0.6927, 0.3827 ) au
|mu| = 0.8077 au, 2.0528 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223505E+02
main loop : 0.173440E+02
epilogue : 0.363401E+01
total : 0.433285E+02
cputime/step: 0.619428E+00 ( 28 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.433613E+02 0.154862E+01 100.0 %
i/o time : 0.468507E+01 0.167324E+00 10.8 %
FFTs : 0.444401E+01 0.158715E+00 10.2 %
dot products : 0.552350E+00 0.197268E-01 1.3 %
geodesic : 0.154939E+01 0.553355E-01 3.6 %
ffm_dgemm : 0.178300E+00 0.636785E-02 0.4 %
fmf_dgemm : 0.137988E+01 0.492813E-01 3.2 %
mmm_dgemm : 0.291348E-02 0.104053E-03 0.0 %
m_diagonalize : 0.638651E-02 0.228090E-03 0.0 %
exchange correlation : 0.363516E+01 0.129827E+00 8.4 %
local pseudopotentials : 0.109649E+00 0.391603E-02 0.3 %
non-local pseudopotentials : 0.103096E+01 0.368201E-01 2.4 %
structure factors : 0.223822E-01 0.799364E-03 0.1 %
phase factors : 0.381470E-04 0.136239E-05 0.0 %
masking and packing : 0.142411E+01 0.508612E-01 3.3 %
queue fft : 0.627419E+01 0.224078E+00 14.5 %
queue fft (serial) : 0.240362E+01 0.858436E-01 5.5 %
queue fft (message passing): 0.372085E+01 0.132887E+00 8.6 %
non-local psp FFM : 0.315123E+00 0.112544E-01 0.7 %
non-local psp FMF : 0.675976E+00 0.241420E-01 1.6 %
non-local psp FFM A : 0.183789E-01 0.656388E-03 0.0 %
non-local psp FFM B : 0.260514E+00 0.930405E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:07:57 2021 <<<
Line search:
step= 1.00 grad=-9.4D-07 hess= 3.6D-07 energy= -67.781687 mode=downhill
new step= 1.30 predicted energy= -67.781687
--------
Step 32
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30990266 0.65469935 0.15471541
2 Cl 17.0000 -0.82982436 0.30466301 -1.77115234
3 Cl 17.0000 0.65952447 -3.04844225 1.01522591
4 Cl 17.0000 0.01907918 2.62698943 0.34040515
5 O 8.0000 0.50188892 -0.06521730 0.64878747
6 H 1.0000 0.54231244 -1.74849796 0.77275132
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.3577779478
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2404787964 -0.6188230005 -0.3260124887
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:07:57 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:08:20 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168784E+02 -0.39053E-07 0.34510E-06
20 -0.6778168787E+02 -0.32190E-07 0.17513E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:08:36 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168787E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627552919E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400500300E+03 ( 0.42439E+01/electron)
exc-corr energy : -0.1493441568E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7802821441E+02 ( 0.13005E+02/ion)
kinetic (planewave) : 0.3188434039E+02 ( 0.96619E+00/electron)
V_local (planewave) : -0.3123965677E+03 ( -0.94666E+01/electron)
V_nl (planewave) : 0.9586710705E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801000599E+03 ( 0.84879E+01/electron)
V_xc. (planewave) : -0.1880209628E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301952394E+01
orbital energies:
-0.1324341E-01 ( -0.360eV)
-0.9244762E-01 ( -2.516eV) -0.8920645E-01 ( -2.427eV)
-0.1027611E+00 ( -2.796eV) -0.9963553E-01 ( -2.711eV)
-0.1118980E+00 ( -3.045eV) -0.1081485E+00 ( -2.943eV)
-0.1215701E+00 ( -3.308eV) -0.1129031E+00 ( -3.072eV)
-0.1226338E+00 ( -3.337eV) -0.1173440E+00 ( -3.193eV)
-0.1516543E+00 ( -4.127eV) -0.1516125E+00 ( -4.126eV)
-0.1520351E+00 ( -4.137eV) -0.1519382E+00 ( -4.134eV)
-0.2292168E+00 ( -6.237eV) -0.2093293E+00 ( -5.696eV)
-0.2477717E+00 ( -6.742eV) -0.2388189E+00 ( -6.499eV)
-0.2557361E+00 ( -6.959eV) -0.2471258E+00 ( -6.725eV)
-0.2882405E+00 ( -7.843eV) -0.2796566E+00 ( -7.610eV)
-0.3632609E+00 ( -9.885eV) -0.3554648E+00 ( -9.673eV)
-0.5599580E+00 ( -15.237eV) -0.5517065E+00 ( -15.013eV)
-0.5791360E+00 ( -15.759eV) -0.5701963E+00 ( -15.516eV)
-0.6261853E+00 ( -17.040eV) -0.6262146E+00 ( -17.040eV)
-0.8528648E+00 ( -23.208eV) -0.8476382E+00 ( -23.066eV)
Total PSPW energy : -0.6778168787E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378489859534170
== Center of Charge ==
spin up ( 0.0376, 0.0573, 0.1094 )
spin down ( 0.0984, -0.0583, 0.1398 )
total ( 0.0671, 0.0013, 0.1241 )
ionic ( 0.0741, -0.0200, 0.1403 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1608, -0.6924, 0.3820 ) au
|mu| = 0.8070 au, 2.0511 Debye
Translation force removed: ( 0.00001 -0.00000 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000064 0.000022 0.000181 )
2 Cl ( 0.000106 -0.000169 0.000076 )
3 Cl ( -0.000047 0.000071 -0.000224 )
4 Cl ( -0.000039 -0.000042 -0.000153 )
5 O ( -0.000089 0.000264 0.000533 )
6 H ( -0.000014 0.000203 -0.000084 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.760028E-03
|F|/nion = 0.126671E-03
max|Fatom|= 0.601688E-03 ( 0.031eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223381E+02
main loop : 0.164473E+02
epilogue : 0.448726E+01
total : 0.432726E+02
cputime/step: 0.632588E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.433059E+02 0.166561E+01 100.0 %
i/o time : 0.552134E+01 0.212359E+00 12.7 %
FFTs : 0.418080E+01 0.160800E+00 9.7 %
dot products : 0.577528E+00 0.222126E-01 1.3 %
geodesic : 0.141647E+01 0.544795E-01 3.3 %
ffm_dgemm : 0.164358E+00 0.632146E-02 0.4 %
fmf_dgemm : 0.126580E+01 0.486845E-01 2.9 %
mmm_dgemm : 0.264740E-02 0.101823E-03 0.0 %
m_diagonalize : 0.591898E-02 0.227653E-03 0.0 %
exchange correlation : 0.338777E+01 0.130299E+00 7.8 %
local pseudopotentials : 0.265254E+00 0.102021E-01 0.6 %
non-local pseudopotentials : 0.100829E+01 0.387802E-01 2.3 %
structure factors : 0.445673E-01 0.171413E-02 0.1 %
phase factors : 0.379086E-04 0.145802E-05 0.0 %
masking and packing : 0.134387E+01 0.516872E-01 3.1 %
queue fft : 0.583562E+01 0.224447E+00 13.5 %
queue fft (serial) : 0.223145E+01 0.858250E-01 5.2 %
queue fft (message passing): 0.346651E+01 0.133327E+00 8.0 %
non-local psp FFM : 0.290313E+00 0.111659E-01 0.7 %
non-local psp FMF : 0.622233E+00 0.239321E-01 1.4 %
non-local psp FFM A : 0.171577E-01 0.659911E-03 0.0 %
non-local psp FFM B : 0.243232E+00 0.935506E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:08:41 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -67.78168787 -1.0D-06 0.00053 0.00018 0.00065 0.00147 3335.8
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:08:41 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:09:04 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168779E+02 -0.39805E-06 0.10754E-04
20 -0.6778168889E+02 -0.80722E-07 0.49511E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:09:26 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168889E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627239740E+01 ( -0.29173E+00/electron)
hartree energy : 0.1400604561E+03 ( 0.42443E+01/electron)
exc-corr energy : -0.1493456500E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7803827537E+02 ( 0.13006E+02/ion)
kinetic (planewave) : 0.3188475065E+02 ( 0.96620E+00/electron)
V_local (planewave) : -0.3124172913E+03 ( -0.94672E+01/electron)
V_nl (planewave) : 0.9586685283E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801209122E+03 ( 0.84885E+01/electron)
V_xc. (planewave) : -0.1880229657E+02 ( -0.56977E+00/electron)
Virial Coefficient : -0.1301938687E+01
orbital energies:
-0.1318851E-01 ( -0.359eV)
-0.9245542E-01 ( -2.516eV) -0.8921550E-01 ( -2.428eV)
-0.1027788E+00 ( -2.797eV) -0.9965465E-01 ( -2.712eV)
-0.1119089E+00 ( -3.045eV) -0.1081589E+00 ( -2.943eV)
-0.1215916E+00 ( -3.309eV) -0.1129064E+00 ( -3.072eV)
-0.1226345E+00 ( -3.337eV) -0.1173703E+00 ( -3.194eV)
-0.1516147E+00 ( -4.126eV) -0.1515727E+00 ( -4.125eV)
-0.1519950E+00 ( -4.136eV) -0.1518978E+00 ( -4.133eV)
-0.2291890E+00 ( -6.237eV) -0.2093029E+00 ( -5.695eV)
-0.2477461E+00 ( -6.742eV) -0.2387900E+00 ( -6.498eV)
-0.2557056E+00 ( -6.958eV) -0.2470956E+00 ( -6.724eV)
-0.2882501E+00 ( -7.844eV) -0.2796649E+00 ( -7.610eV)
-0.3632399E+00 ( -9.884eV) -0.3554384E+00 ( -9.672eV)
-0.5600052E+00 ( -15.239eV) -0.5517592E+00 ( -15.014eV)
-0.5791816E+00 ( -15.760eV) -0.5702421E+00 ( -15.517eV)
-0.6261529E+00 ( -17.039eV) -0.6261822E+00 ( -17.039eV)
-0.8527898E+00 ( -23.206eV) -0.8475604E+00 ( -23.063eV)
Total PSPW energy : -0.6778168889E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378336925256662
== Center of Charge ==
spin up ( 0.0376, 0.0572, 0.1094 )
spin down ( 0.0985, -0.0585, 0.1397 )
total ( 0.0671, 0.0011, 0.1241 )
ionic ( 0.0742, -0.0201, 0.1402 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1600, -0.6917, 0.3807 ) au
|mu| = 0.8056 au, 2.0476 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223552E+02
main loop : 0.223456E+02
epilogue : 0.358196E+01
total : 0.482828E+02
cputime/step: 0.620711E+00 ( 36 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.483161E+02 0.134211E+01 100.0 %
i/o time : 0.463572E+01 0.128770E+00 9.6 %
FFTs : 0.573198E+01 0.159222E+00 11.9 %
dot products : 0.704336E+00 0.195649E-01 1.5 %
geodesic : 0.208156E+01 0.578211E-01 4.3 %
ffm_dgemm : 0.238684E+00 0.663011E-02 0.5 %
fmf_dgemm : 0.185710E+01 0.515862E-01 3.8 %
mmm_dgemm : 0.381684E-02 0.106023E-03 0.0 %
m_diagonalize : 0.842451E-02 0.234014E-03 0.0 %
exchange correlation : 0.468133E+01 0.130037E+00 9.7 %
local pseudopotentials : 0.109158E+00 0.303217E-02 0.2 %
non-local pseudopotentials : 0.133543E+01 0.370953E-01 2.8 %
structure factors : 0.294393E-01 0.817759E-03 0.1 %
phase factors : 0.350465E-04 0.973515E-06 0.0 %
masking and packing : 0.205551E+01 0.570975E-01 4.3 %
queue fft : 0.805888E+01 0.223858E+00 16.7 %
queue fft (serial) : 0.320166E+01 0.889349E-01 6.6 %
queue fft (message passing): 0.466090E+01 0.129469E+00 9.6 %
non-local psp FFM : 0.418991E+00 0.116386E-01 0.9 %
non-local psp FMF : 0.865116E+00 0.240310E-01 1.8 %
non-local psp FFM A : 0.245930E-01 0.683138E-03 0.1 %
non-local psp FFM B : 0.340149E+00 0.944857E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 13:09:30 2021 <<<
Line search:
step= 1.00 grad=-1.9D-06 hess= 8.9D-07 energy= -67.781689 mode=accept
new step= 1.00 predicted energy= -67.781689
--------
Step 33
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30989370 0.65471764 0.15489432
2 Cl 17.0000 -0.82935640 0.30389886 -1.77024236
3 Cl 17.0000 0.65921165 -3.04823376 1.01413228
4 Cl 17.0000 0.01899698 2.62707130 0.33980370
5 O 8.0000 0.50187762 -0.06511148 0.64929029
6 H 1.0000 0.54224186 -1.74814829 0.77285470
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.4019221583
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2426190909 -0.6315756852 -0.3414087814
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:09:30 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:09:52 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168892E+02 -0.33882E-07 0.87371E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:09:55 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168892E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627245862E+01 ( -0.29173E+00/electron)
hartree energy : 0.1400604501E+03 ( 0.42443E+01/electron)
exc-corr energy : -0.1493456517E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7803827537E+02 ( 0.13006E+02/ion)
kinetic (planewave) : 0.3188475223E+02 ( 0.96620E+00/electron)
V_local (planewave) : -0.3124172843E+03 ( -0.94672E+01/electron)
V_nl (planewave) : 0.9586682924E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801209001E+03 ( 0.84885E+01/electron)
V_xc. (planewave) : -0.1880229679E+02 ( -0.56977E+00/electron)
Virial Coefficient : -0.1301938864E+01
orbital energies:
-0.1318869E-01 ( -0.359eV)
-0.9245551E-01 ( -2.516eV) -0.8921559E-01 ( -2.428eV)
-0.1027790E+00 ( -2.797eV) -0.9965481E-01 ( -2.712eV)
-0.1119090E+00 ( -3.045eV) -0.1081589E+00 ( -2.943eV)
-0.1215916E+00 ( -3.309eV) -0.1129066E+00 ( -3.072eV)
-0.1226346E+00 ( -3.337eV) -0.1173704E+00 ( -3.194eV)
-0.1516147E+00 ( -4.126eV) -0.1515727E+00 ( -4.125eV)
-0.1519950E+00 ( -4.136eV) -0.1518978E+00 ( -4.133eV)
-0.2291892E+00 ( -6.237eV) -0.2093032E+00 ( -5.695eV)
-0.2477465E+00 ( -6.742eV) -0.2387904E+00 ( -6.498eV)
-0.2557058E+00 ( -6.958eV) -0.2470958E+00 ( -6.724eV)
-0.2882504E+00 ( -7.844eV) -0.2796652E+00 ( -7.610eV)
-0.3632403E+00 ( -9.884eV) -0.3554388E+00 ( -9.672eV)
-0.5600054E+00 ( -15.239eV) -0.5517593E+00 ( -15.014eV)
-0.5791817E+00 ( -15.760eV) -0.5702422E+00 ( -15.517eV)
-0.6261530E+00 ( -17.039eV) -0.6261823E+00 ( -17.039eV)
-0.8527903E+00 ( -23.206eV) -0.8475610E+00 ( -23.063eV)
Total PSPW energy : -0.6778168892E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378335645843997
== Center of Charge ==
spin up ( 0.0376, 0.0572, 0.1094 )
spin down ( 0.0985, -0.0585, 0.1397 )
total ( 0.0671, 0.0011, 0.1241 )
ionic ( 0.0742, -0.0201, 0.1402 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1600, -0.6917, 0.3807 ) au
|mu| = 0.8056 au, 2.0476 Debye
Translation force removed: ( 0.00001 -0.00001 -0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000102 0.000005 0.000257 )
2 Cl ( 0.000011 -0.000097 -0.000125 )
3 Cl ( -0.000006 -0.000002 -0.000087 )
4 Cl ( -0.000021 -0.000027 -0.000036 )
5 O ( -0.000039 0.000236 0.000363 )
6 H ( -0.000022 0.000281 -0.000088 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.622559E-03
|F|/nion = 0.103760E-03
max|Fatom|= 0.434506E-03 ( 0.022eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223550E+02
main loop : 0.347218E+01
epilogue : 0.360535E+01
total : 0.294325E+02
cputime/step: 0.694436E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.294658E+02 0.589317E+01 100.0 %
i/o time : 0.466675E+01 0.933351E+00 15.8 %
FFTs : 0.895932E+00 0.179186E+00 3.0 %
dot products : 0.154131E+00 0.308262E-01 0.5 %
geodesic : 0.128746E+00 0.257492E-01 0.4 %
ffm_dgemm : 0.172157E-01 0.344315E-02 0.1 %
fmf_dgemm : 0.125397E+00 0.250794E-01 0.4 %
mmm_dgemm : 0.248194E-03 0.496387E-04 0.0 %
m_diagonalize : 0.927923E-03 0.185585E-03 0.0 %
exchange correlation : 0.652630E+00 0.130526E+00 2.2 %
local pseudopotentials : 0.265631E+00 0.531262E-01 0.9 %
non-local pseudopotentials : 0.251848E+00 0.503696E-01 0.9 %
structure factors : 0.313964E-01 0.627927E-02 0.1 %
phase factors : 0.729561E-04 0.145912E-04 0.0 %
masking and packing : 0.366835E+00 0.733670E-01 1.2 %
queue fft : 0.111905E+01 0.223810E+00 3.8 %
queue fft (serial) : 0.444806E+00 0.889612E-01 1.5 %
queue fft (message passing): 0.647202E+00 0.129440E+00 2.2 %
non-local psp FFM : 0.581071E-01 0.116214E-01 0.2 %
non-local psp FMF : 0.120767E+00 0.241534E-01 0.4 %
non-local psp FFM A : 0.326727E-02 0.653453E-03 0.0 %
non-local psp FFM B : 0.469871E-01 0.939741E-02 0.2 %
>>> JOB COMPLETED AT Thu Jul 15 13:09:59 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 33 -67.78168892 -1.1D-06 0.00036 0.00015 0.00087 0.00207 3413.7
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:09:59 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:10:22 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168972E+02 -0.10432E-06 0.38707E-05
20 -0.6778168980E+02 -0.76704E-07 0.66534E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:10:38 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778168980E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627561490E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400556846E+03 ( 0.42441E+01/electron)
exc-corr energy : -0.1493432871E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7803389678E+02 ( 0.13006E+02/ion)
kinetic (planewave) : 0.3188394044E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3124075763E+03 ( -0.94669E+01/electron)
V_nl (planewave) : 0.9586693380E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801113693E+03 ( 0.84882E+01/electron)
V_xc. (planewave) : -0.1880198827E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301956451E+01
orbital energies:
-0.1327911E-01 ( -0.361eV)
-0.9249442E-01 ( -2.517eV) -0.8925493E-01 ( -2.429eV)
-0.1028118E+00 ( -2.798eV) -0.9968818E-01 ( -2.713eV)
-0.1119280E+00 ( -3.046eV) -0.1081785E+00 ( -2.944eV)
-0.1216034E+00 ( -3.309eV) -0.1129429E+00 ( -3.073eV)
-0.1226702E+00 ( -3.338eV) -0.1173808E+00 ( -3.194eV)
-0.1515743E+00 ( -4.125eV) -0.1515322E+00 ( -4.123eV)
-0.1519546E+00 ( -4.135eV) -0.1518573E+00 ( -4.132eV)
-0.2291822E+00 ( -6.236eV) -0.2093175E+00 ( -5.696eV)
-0.2477522E+00 ( -6.742eV) -0.2387817E+00 ( -6.498eV)
-0.2557394E+00 ( -6.959eV) -0.2471266E+00 ( -6.725eV)
-0.2882357E+00 ( -7.843eV) -0.2796432E+00 ( -7.610eV)
-0.3632949E+00 ( -9.886eV) -0.3554914E+00 ( -9.673eV)
-0.5600222E+00 ( -15.239eV) -0.5517762E+00 ( -15.015eV)
-0.5791844E+00 ( -15.761eV) -0.5702464E+00 ( -15.517eV)
-0.6260772E+00 ( -17.037eV) -0.6261065E+00 ( -17.037eV)
-0.8528318E+00 ( -23.207eV) -0.8476014E+00 ( -23.065eV)
Total PSPW energy : -0.6778168980E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378337994363775
== Center of Charge ==
spin up ( 0.0376, 0.0570, 0.1094 )
spin down ( 0.0985, -0.0586, 0.1397 )
total ( 0.0671, 0.0010, 0.1241 )
ionic ( 0.0742, -0.0203, 0.1402 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1599, -0.6914, 0.3795 ) au
|mu| = 0.8048 au, 2.0454 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223856E+02
main loop : 0.166558E+02
epilogue : 0.420977E+01
total : 0.432511E+02
cputime/step: 0.616882E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.432838E+02 0.160310E+01 100.0 %
i/o time : 0.527688E+01 0.195440E+00 12.2 %
FFTs : 0.431488E+01 0.159811E+00 10.0 %
dot products : 0.512153E+00 0.189686E-01 1.2 %
geodesic : 0.144624E+01 0.535646E-01 3.3 %
ffm_dgemm : 0.163278E+00 0.604733E-02 0.4 %
fmf_dgemm : 0.129569E+01 0.479887E-01 3.0 %
mmm_dgemm : 0.268412E-02 0.994117E-04 0.0 %
m_diagonalize : 0.559902E-02 0.207371E-03 0.0 %
exchange correlation : 0.351620E+01 0.130229E+00 8.1 %
local pseudopotentials : 0.109335E+00 0.404944E-02 0.3 %
non-local pseudopotentials : 0.100174E+01 0.371014E-01 2.3 %
structure factors : 0.223250E-01 0.826850E-03 0.1 %
phase factors : 0.369539E-04 0.136866E-05 0.0 %
masking and packing : 0.155996E+01 0.577764E-01 3.6 %
queue fft : 0.603524E+01 0.223528E+00 13.9 %
queue fft (serial) : 0.240018E+01 0.888957E-01 5.5 %
queue fft (message passing): 0.348794E+01 0.129183E+00 8.1 %
non-local psp FFM : 0.314605E+00 0.116520E-01 0.7 %
non-local psp FMF : 0.648680E+00 0.240252E-01 1.5 %
non-local psp FFM A : 0.186495E-01 0.690721E-03 0.0 %
non-local psp FFM B : 0.255347E+00 0.945728E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:10:42 2021 <<<
Line search:
step= 1.00 grad=-8.9D-07 hess= 1.1D-08 energy= -67.781690 mode=restrict
new step= 4.00 predicted energy= -67.781692
--------
Step 34
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30983212 0.65474208 0.15572834
2 Cl 17.0000 -0.82962311 0.30177992 -1.77119099
3 Cl 17.0000 0.65900669 -3.04810478 1.01295933
4 Cl 17.0000 0.01968818 2.62709981 0.33997108
5 O 8.0000 0.50186646 -0.06478500 0.65109495
6 H 1.0000 0.54197190 -1.74653775 0.77217021
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.3316567890
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2496909633 -0.6863318260 -0.3687425307
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:10:42 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:11:05 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778168912E+02 -0.91334E-06 0.34721E-04
20 -0.6778169145E+02 -0.91630E-07 0.92063E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:11:30 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169145E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627727391E+01 ( -0.29175E+00/electron)
hartree energy : 0.1400421599E+03 ( 0.42437E+01/electron)
exc-corr energy : -0.1493360347E+02 ( -0.45253E+00/electron)
ion-ion energy : 0.7802076336E+02 ( 0.13003E+02/ion)
kinetic (planewave) : 0.3188148030E+02 ( 0.96611E+00/electron)
V_local (planewave) : -0.3123795408E+03 ( -0.94660E+01/electron)
V_nl (planewave) : 0.9587049258E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2800843198E+03 ( 0.84874E+01/electron)
V_xc. (planewave) : -0.1880103594E+02 ( -0.56973E+00/electron)
Virial Coefficient : -0.1301984955E+01
orbital energies:
-0.1350092E-01 ( -0.367eV)
-0.9258075E-01 ( -2.519eV) -0.8934052E-01 ( -2.431eV)
-0.1028637E+00 ( -2.799eV) -0.9973819E-01 ( -2.714eV)
-0.1119826E+00 ( -3.047eV) -0.1082344E+00 ( -2.945eV)
-0.1216285E+00 ( -3.310eV) -0.1130319E+00 ( -3.076eV)
-0.1227576E+00 ( -3.340eV) -0.1173972E+00 ( -3.195eV)
-0.1514529E+00 ( -4.121eV) -0.1514107E+00 ( -4.120eV)
-0.1518349E+00 ( -4.132eV) -0.1517378E+00 ( -4.129eV)
-0.2291294E+00 ( -6.235eV) -0.2093360E+00 ( -5.696eV)
-0.2477264E+00 ( -6.741eV) -0.2387201E+00 ( -6.496eV)
-0.2558338E+00 ( -6.962eV) -0.2472096E+00 ( -6.727eV)
-0.2881413E+00 ( -7.841eV) -0.2795298E+00 ( -7.606eV)
-0.3634360E+00 ( -9.890eV) -0.3556328E+00 ( -9.677eV)
-0.5600164E+00 ( -15.239eV) -0.5517614E+00 ( -15.014eV)
-0.5791697E+00 ( -15.760eV) -0.5702348E+00 ( -15.517eV)
-0.6258449E+00 ( -17.030eV) -0.6258743E+00 ( -17.031eV)
-0.8529335E+00 ( -23.210eV) -0.8477042E+00 ( -23.067eV)
Total PSPW energy : -0.6778169145E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378643662586775
== Center of Charge ==
spin up ( 0.0377, 0.0564, 0.1094 )
spin down ( 0.0986, -0.0592, 0.1397 )
total ( 0.0672, 0.0004, 0.1241 )
ionic ( 0.0743, -0.0207, 0.1402 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1598, -0.6866, 0.3804 ) au
|mu| = 0.8010 au, 2.0358 Debye
Translation force removed: ( 0.00001 0.00010 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000161 -0.000204 0.000134 )
2 Cl ( 0.000136 -0.000185 0.000248 )
3 Cl ( -0.000054 0.000359 -0.000238 )
4 Cl ( -0.000027 -0.000177 -0.000126 )
5 O ( -0.000242 0.000196 0.000154 )
6 H ( 0.000022 -0.000306 -0.000010 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.806972E-03
|F|/nion = 0.134495E-03
max|Fatom|= 0.434638E-03 ( 0.022eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223456E+02
main loop : 0.257475E+02
epilogue : 0.369684E+01
total : 0.517899E+02
cputime/step: 0.627988E+00 ( 41 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.518224E+02 0.126396E+01 100.0 %
i/o time : 0.475633E+01 0.116008E+00 9.2 %
FFTs : 0.656110E+01 0.160027E+00 12.7 %
dot products : 0.878097E+00 0.214170E-01 1.7 %
geodesic : 0.237427E+01 0.579091E-01 4.6 %
ffm_dgemm : 0.267576E+00 0.652625E-02 0.5 %
fmf_dgemm : 0.211921E+01 0.516881E-01 4.1 %
mmm_dgemm : 0.442457E-02 0.107916E-03 0.0 %
m_diagonalize : 0.903009E-02 0.220246E-03 0.0 %
exchange correlation : 0.534007E+01 0.130246E+00 10.3 %
local pseudopotentials : 0.265289E+00 0.647047E-02 0.5 %
non-local pseudopotentials : 0.158696E+01 0.387063E-01 3.1 %
structure factors : 0.598110E-01 0.145880E-02 0.1 %
phase factors : 0.381460E-04 0.930390E-06 0.0 %
masking and packing : 0.232668E+01 0.567483E-01 4.5 %
queue fft : 0.916655E+01 0.223574E+00 17.7 %
queue fft (serial) : 0.365144E+01 0.890596E-01 7.0 %
queue fft (message passing): 0.529233E+01 0.129081E+00 10.2 %
non-local psp FFM : 0.478233E+00 0.116642E-01 0.9 %
non-local psp FMF : 0.983467E+00 0.239870E-01 1.9 %
non-local psp FFM A : 0.282534E-01 0.689107E-03 0.1 %
non-local psp FFM B : 0.387388E+00 0.944850E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 13:11:34 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 34 -67.78169145 -2.5D-06 0.00036 0.00019 0.00170 0.00400 3508.9
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:11:34 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:11:57 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169197E+02 -0.36061E-06 0.10055E-04
20 -0.6778169291E+02 -0.97780E-07 0.39370E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:12:18 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169291E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627261437E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400593507E+03 ( 0.42442E+01/electron)
exc-corr energy : -0.1493416459E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7803731333E+02 ( 0.13006E+02/ion)
kinetic (planewave) : 0.3188321361E+02 ( 0.96616E+00/electron)
V_local (planewave) : -0.3124143511E+03 ( -0.94671E+01/electron)
V_nl (planewave) : 0.9586945213E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801187013E+03 ( 0.84884E+01/electron)
V_xc. (planewave) : -0.1880177045E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301953923E+01
orbital energies:
-0.1336704E-01 ( -0.364eV)
-0.9252592E-01 ( -2.518eV) -0.8928580E-01 ( -2.430eV)
-0.1028192E+00 ( -2.798eV) -0.9969329E-01 ( -2.713eV)
-0.1119493E+00 ( -3.046eV) -0.1081997E+00 ( -2.944eV)
-0.1216104E+00 ( -3.309eV) -0.1129756E+00 ( -3.074eV)
-0.1226997E+00 ( -3.339eV) -0.1173820E+00 ( -3.194eV)
-0.1514924E+00 ( -4.122eV) -0.1514502E+00 ( -4.121eV)
-0.1518747E+00 ( -4.133eV) -0.1517772E+00 ( -4.130eV)
-0.2291404E+00 ( -6.235eV) -0.2093059E+00 ( -5.696eV)
-0.2476993E+00 ( -6.740eV) -0.2387136E+00 ( -6.496eV)
-0.2557789E+00 ( -6.960eV) -0.2471583E+00 ( -6.726eV)
-0.2882054E+00 ( -7.843eV) -0.2796091E+00 ( -7.609eV)
-0.3633478E+00 ( -9.887eV) -0.3555449E+00 ( -9.675eV)
-0.5600062E+00 ( -15.239eV) -0.5517526E+00 ( -15.014eV)
-0.5791792E+00 ( -15.760eV) -0.5702423E+00 ( -15.517eV)
-0.6259963E+00 ( -17.034eV) -0.6260257E+00 ( -17.035eV)
-0.8528409E+00 ( -23.207eV) -0.8476122E+00 ( -23.065eV)
Total PSPW energy : -0.6778169291E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378590205749774
== Center of Charge ==
spin up ( 0.0377, 0.0565, 0.1092 )
spin down ( 0.0985, -0.0591, 0.1395 )
total ( 0.0672, 0.0004, 0.1239 )
ionic ( 0.0742, -0.0207, 0.1400 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1599, -0.6873, 0.3807 ) au
|mu| = 0.8018 au, 2.0379 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223527E+02
main loop : 0.216248E+02
epilogue : 0.400265E+01
total : 0.479802E+02
cputime/step: 0.617851E+00 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.480146E+02 0.137185E+01 100.0 %
i/o time : 0.505868E+01 0.144534E+00 10.5 %
FFTs : 0.558544E+01 0.159584E+00 11.6 %
dot products : 0.671111E+00 0.191746E-01 1.4 %
geodesic : 0.196010E+01 0.560030E-01 4.1 %
ffm_dgemm : 0.223483E+00 0.638522E-02 0.5 %
fmf_dgemm : 0.174930E+01 0.499799E-01 3.6 %
mmm_dgemm : 0.358939E-02 0.102554E-03 0.0 %
m_diagonalize : 0.794815E-02 0.227090E-03 0.0 %
exchange correlation : 0.456072E+01 0.130306E+00 9.5 %
local pseudopotentials : 0.109633E+00 0.313236E-02 0.2 %
non-local pseudopotentials : 0.129459E+01 0.369884E-01 2.7 %
structure factors : 0.291165E-01 0.831901E-03 0.1 %
phase factors : 0.369539E-04 0.105583E-05 0.0 %
masking and packing : 0.199103E+01 0.568865E-01 4.1 %
queue fft : 0.781721E+01 0.223349E+00 16.3 %
queue fft (serial) : 0.311236E+01 0.889244E-01 6.5 %
queue fft (message passing): 0.451309E+01 0.128945E+00 9.4 %
non-local psp FFM : 0.400399E+00 0.114400E-01 0.8 %
non-local psp FMF : 0.843132E+00 0.240895E-01 1.8 %
non-local psp FFM A : 0.232695E-01 0.664843E-03 0.0 %
non-local psp FFM B : 0.328768E+00 0.939336E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 13:12:22 2021 <<<
Line search:
step= 1.00 grad=-2.2D-06 hess= 7.4D-07 energy= -67.781693 mode=downhill
new step= 1.49 predicted energy= -67.781693
--------
Step 35
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30980296 0.65473032 0.15594720
2 Cl 17.0000 -0.82890242 0.30104164 -1.76973058
3 Cl 17.0000 0.65847013 -3.04719670 1.01132347
4 Cl 17.0000 0.01945765 2.62704733 0.33896082
5 O 8.0000 0.50181482 -0.06461474 0.65161706
6 H 1.0000 0.54204078 -1.74681358 0.77261494
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.4340453117
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2478804710 -0.6806434213 -0.3956183355
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:12:22 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:12:45 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169304E+02 -0.11723E-06 0.23787E-05
20 -0.6778169314E+02 -0.95378E-07 0.52553E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:13:01 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169314E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627305469E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400674253E+03 ( 0.42445E+01/electron)
exc-corr energy : -0.1493442859E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7804535088E+02 ( 0.13008E+02/ion)
kinetic (planewave) : 0.3188409084E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3124310025E+03 ( -0.94676E+01/electron)
V_nl (planewave) : 0.9586870878E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801348507E+03 ( 0.84889E+01/electron)
V_xc. (planewave) : -0.1880211538E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301946997E+01
orbital energies:
-0.1330783E-01 ( -0.362eV)
-0.9250673E-01 ( -2.517eV) -0.8926656E-01 ( -2.429eV)
-0.1028046E+00 ( -2.797eV) -0.9967861E-01 ( -2.712eV)
-0.1119419E+00 ( -3.046eV) -0.1081919E+00 ( -2.944eV)
-0.1216098E+00 ( -3.309eV) -0.1129583E+00 ( -3.074eV)
-0.1226804E+00 ( -3.338eV) -0.1173820E+00 ( -3.194eV)
-0.1515130E+00 ( -4.123eV) -0.1514707E+00 ( -4.122eV)
-0.1518952E+00 ( -4.133eV) -0.1517976E+00 ( -4.131eV)
-0.2291559E+00 ( -6.236eV) -0.2093034E+00 ( -5.695eV)
-0.2476992E+00 ( -6.740eV) -0.2387217E+00 ( -6.496eV)
-0.2557649E+00 ( -6.960eV) -0.2471455E+00 ( -6.725eV)
-0.2882436E+00 ( -7.844eV) -0.2796551E+00 ( -7.610eV)
-0.3633218E+00 ( -9.887eV) -0.3555196E+00 ( -9.674eV)
-0.5600057E+00 ( -15.239eV) -0.5517537E+00 ( -15.014eV)
-0.5791893E+00 ( -15.761eV) -0.5702524E+00 ( -15.517eV)
-0.6260704E+00 ( -17.036eV) -0.6260997E+00 ( -17.037eV)
-0.8528136E+00 ( -23.206eV) -0.8475845E+00 ( -23.064eV)
Total PSPW energy : -0.6778169314E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378530263201249
== Center of Charge ==
spin up ( 0.0377, 0.0565, 0.1092 )
spin down ( 0.0985, -0.0591, 0.1394 )
total ( 0.0672, 0.0005, 0.1238 )
ionic ( 0.0742, -0.0206, 0.1400 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1599, -0.6878, 0.3805 ) au
|mu| = 0.8021 au, 2.0387 Debye
Translation force removed: ( 0.00001 -0.00005 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000189 -0.000061 0.000172 )
2 Cl ( 0.000031 0.000093 -0.000036 )
3 Cl ( 0.000033 -0.000121 -0.000001 )
4 Cl ( -0.000024 -0.000080 -0.000040 )
5 O ( -0.000222 0.000227 0.000061 )
6 H ( -0.000044 0.000437 -0.000176 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.658261E-03
|F|/nion = 0.109710E-03
max|Fatom|= 0.473513E-03 ( 0.024eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223424E+02
main loop : 0.166191E+02
epilogue : 0.383104E+01
total : 0.427926E+02
cputime/step: 0.639197E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.428266E+02 0.164718E+01 100.0 %
i/o time : 0.488995E+01 0.188075E+00 11.4 %
FFTs : 0.428809E+01 0.164927E+00 10.0 %
dot products : 0.669472E+00 0.257489E-01 1.6 %
geodesic : 0.142794E+01 0.549208E-01 3.3 %
ffm_dgemm : 0.164049E+00 0.630958E-02 0.4 %
fmf_dgemm : 0.127342E+01 0.489778E-01 3.0 %
mmm_dgemm : 0.271320E-02 0.104354E-03 0.0 %
m_diagonalize : 0.600957E-02 0.231137E-03 0.0 %
exchange correlation : 0.339348E+01 0.130518E+00 7.9 %
local pseudopotentials : 0.297783E+00 0.114532E-01 0.7 %
non-local pseudopotentials : 0.108646E+01 0.417869E-01 2.5 %
structure factors : 0.483593E-01 0.185997E-02 0.1 %
phase factors : 0.379086E-04 0.145802E-05 0.0 %
masking and packing : 0.153243E+01 0.589395E-01 3.6 %
queue fft : 0.581061E+01 0.223485E+00 13.6 %
queue fft (serial) : 0.231499E+01 0.890381E-01 5.4 %
queue fft (message passing): 0.335461E+01 0.129024E+00 7.8 %
non-local psp FFM : 0.306126E+00 0.117741E-01 0.7 %
non-local psp FMF : 0.625045E+00 0.240402E-01 1.5 %
non-local psp FFM A : 0.175220E-01 0.673922E-03 0.0 %
non-local psp FFM B : 0.246891E+00 0.949583E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:13:05 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 35 -67.78169314 -1.7D-06 0.00044 0.00016 0.00131 0.00309 3599.8
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:13:05 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:13:28 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169387E+02 -0.44535E-07 0.12589E-05
20 -0.6778169390E+02 -0.34322E-07 0.23783E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:13:44 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169390E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627476650E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400674875E+03 ( 0.42445E+01/electron)
exc-corr energy : -0.1493434069E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7804560350E+02 ( 0.13008E+02/ion)
kinetic (planewave) : 0.3188390173E+02 ( 0.96618E+00/electron)
V_local (planewave) : -0.3124311649E+03 ( -0.94676E+01/electron)
V_nl (planewave) : 0.9586818970E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801349750E+03 ( 0.84889E+01/electron)
V_xc. (planewave) : -0.1880200742E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301954156E+01
orbital energies:
-0.1330973E-01 ( -0.362eV)
-0.9250359E-01 ( -2.517eV) -0.8926300E-01 ( -2.429eV)
-0.1028096E+00 ( -2.798eV) -0.9968419E-01 ( -2.713eV)
-0.1119477E+00 ( -3.046eV) -0.1081977E+00 ( -2.944eV)
-0.1216218E+00 ( -3.310eV) -0.1129787E+00 ( -3.074eV)
-0.1227011E+00 ( -3.339eV) -0.1173928E+00 ( -3.194eV)
-0.1514805E+00 ( -4.122eV) -0.1514383E+00 ( -4.121eV)
-0.1518640E+00 ( -4.132eV) -0.1517665E+00 ( -4.130eV)
-0.2291576E+00 ( -6.236eV) -0.2093391E+00 ( -5.696eV)
-0.2477339E+00 ( -6.741eV) -0.2387373E+00 ( -6.496eV)
-0.2558176E+00 ( -6.961eV) -0.2471952E+00 ( -6.727eV)
-0.2882144E+00 ( -7.843eV) -0.2796137E+00 ( -7.609eV)
-0.3633619E+00 ( -9.888eV) -0.3555608E+00 ( -9.675eV)
-0.5600095E+00 ( -15.239eV) -0.5517585E+00 ( -15.014eV)
-0.5792075E+00 ( -15.761eV) -0.5702708E+00 ( -15.518eV)
-0.6259604E+00 ( -17.033eV) -0.6259897E+00 ( -17.034eV)
-0.8529095E+00 ( -23.209eV) -0.8476802E+00 ( -23.067eV)
Total PSPW energy : -0.6778169390E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378446986836778
== Center of Charge ==
spin up ( 0.0377, 0.0564, 0.1093 )
spin down ( 0.0986, -0.0592, 0.1396 )
total ( 0.0672, 0.0004, 0.1240 )
ionic ( 0.0743, -0.0208, 0.1401 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1600, -0.6881, 0.3809 ) au
|mu| = 0.8026 au, 2.0399 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223455E+02
main loop : 0.161234E+02
epilogue : 0.435975E+01
total : 0.428287E+02
cputime/step: 0.620132E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.428618E+02 0.164853E+01 100.0 %
i/o time : 0.541229E+01 0.208165E+00 12.6 %
FFTs : 0.416266E+01 0.160102E+00 9.7 %
dot products : 0.495603E+00 0.190616E-01 1.2 %
geodesic : 0.142287E+01 0.547258E-01 3.3 %
ffm_dgemm : 0.164516E+00 0.632756E-02 0.4 %
fmf_dgemm : 0.127053E+01 0.488664E-01 3.0 %
mmm_dgemm : 0.258684E-02 0.994939E-04 0.0 %
m_diagonalize : 0.579261E-02 0.222793E-03 0.0 %
exchange correlation : 0.339297E+01 0.130499E+00 7.9 %
local pseudopotentials : 0.108897E+00 0.418835E-02 0.3 %
non-local pseudopotentials : 0.959626E+00 0.369087E-01 2.2 %
structure factors : 0.216579E-01 0.832994E-03 0.1 %
phase factors : 0.379076E-04 0.145798E-05 0.0 %
masking and packing : 0.153123E+01 0.588934E-01 3.6 %
queue fft : 0.581471E+01 0.223643E+00 13.6 %
queue fft (serial) : 0.231360E+01 0.889846E-01 5.4 %
queue fft (message passing): 0.335526E+01 0.129048E+00 7.8 %
non-local psp FFM : 0.296383E+00 0.113993E-01 0.7 %
non-local psp FMF : 0.627241E+00 0.241247E-01 1.5 %
non-local psp FFM A : 0.174609E-01 0.671575E-03 0.0 %
non-local psp FFM B : 0.244876E+00 0.941829E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:13:48 2021 <<<
Line search:
step= 1.00 grad=-7.5D-07 hess=-1.8D-08 energy= -67.781694 mode=negative
new step= 2.00 predicted energy= -67.781695
--------
Step 36
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30975193 0.65468966 0.15627725
2 Cl 17.0000 -0.82881184 0.30126878 -1.76964650
3 Cl 17.0000 0.65873343 -3.04770944 1.01199653
4 Cl 17.0000 0.01946851 2.62656731 0.33870185
5 O 8.0000 0.50175354 -0.06450824 0.65195212
6 H 1.0000 0.54168629 -1.74611379 0.77145166
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.4355995713
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2585803141 -0.7027679630 -0.3730053016
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:13:48 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:14:11 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169384E+02 -0.54067E-07 0.12257E-05
20 -0.6778169389E+02 -0.42104E-07 0.27873E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:14:27 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169389E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627587382E+01 ( -0.29175E+00/electron)
hartree energy : 0.1400676082E+03 ( 0.42445E+01/electron)
exc-corr energy : -0.1493424485E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7804585759E+02 ( 0.13008E+02/ion)
kinetic (planewave) : 0.3188370606E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3124314288E+03 ( -0.94676E+01/electron)
V_nl (planewave) : 0.9586807920E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801352164E+03 ( 0.84889E+01/electron)
V_xc. (planewave) : -0.1880188894E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301959483E+01
orbital energies:
-0.1331389E-01 ( -0.362eV)
-0.9251001E-01 ( -2.517eV) -0.8926911E-01 ( -2.429eV)
-0.1028200E+00 ( -2.798eV) -0.9969481E-01 ( -2.713eV)
-0.1119673E+00 ( -3.047eV) -0.1082173E+00 ( -2.945eV)
-0.1216460E+00 ( -3.310eV) -0.1130050E+00 ( -3.075eV)
-0.1227262E+00 ( -3.340eV) -0.1174152E+00 ( -3.195eV)
-0.1514299E+00 ( -4.121eV) -0.1513877E+00 ( -4.120eV)
-0.1518145E+00 ( -4.131eV) -0.1517172E+00 ( -4.128eV)
-0.2291490E+00 ( -6.236eV) -0.2093675E+00 ( -5.697eV)
-0.2477611E+00 ( -6.742eV) -0.2387441E+00 ( -6.497eV)
-0.2558754E+00 ( -6.963eV) -0.2472504E+00 ( -6.728eV)
-0.2881755E+00 ( -7.842eV) -0.2795615E+00 ( -7.607eV)
-0.3633980E+00 ( -9.889eV) -0.3555969E+00 ( -9.676eV)
-0.5600184E+00 ( -15.239eV) -0.5517677E+00 ( -15.014eV)
-0.5792377E+00 ( -15.762eV) -0.5703022E+00 ( -15.519eV)
-0.6258272E+00 ( -17.030eV) -0.6258565E+00 ( -17.031eV)
-0.8529969E+00 ( -23.211eV) -0.8477672E+00 ( -23.069eV)
Total PSPW energy : -0.6778169389E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378350613324585
== Center of Charge ==
spin up ( 0.0378, 0.0563, 0.1095 )
spin down ( 0.0986, -0.0593, 0.1397 )
total ( 0.0673, 0.0002, 0.1242 )
ionic ( 0.0743, -0.0209, 0.1403 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1599, -0.6870, 0.3808 ) au
|mu| = 0.8016 au, 2.0374 Debye
Translation force removed: ( -0.00000 0.00016 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000013 -0.000004 0.000048 )
2 Cl ( 0.000036 -0.000169 -0.000033 )
3 Cl ( -0.000009 0.000254 -0.000129 )
4 Cl ( -0.000019 -0.000091 -0.000054 )
5 O ( -0.000014 0.000060 0.000432 )
6 H ( 0.000053 -0.000349 0.000037 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.665130E-03
|F|/nion = 0.110855E-03
max|Fatom|= 0.435974E-03 ( 0.022eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223351E+02
main loop : 0.164827E+02
epilogue : 0.439265E+01
total : 0.432105E+02
cputime/step: 0.633950E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.432484E+02 0.166340E+01 100.0 %
i/o time : 0.545454E+01 0.209790E+00 12.6 %
FFTs : 0.422941E+01 0.162670E+00 9.8 %
dot products : 0.574719E+00 0.221046E-01 1.3 %
geodesic : 0.141880E+01 0.545692E-01 3.3 %
ffm_dgemm : 0.163309E+00 0.628110E-02 0.4 %
fmf_dgemm : 0.127164E+01 0.489094E-01 2.9 %
mmm_dgemm : 0.258446E-02 0.994022E-04 0.0 %
m_diagonalize : 0.577664E-02 0.222178E-03 0.0 %
exchange correlation : 0.338589E+01 0.130226E+00 7.8 %
local pseudopotentials : 0.264765E+00 0.101833E-01 0.6 %
non-local pseudopotentials : 0.104329E+01 0.401266E-01 2.4 %
structure factors : 0.485410E-01 0.186696E-02 0.1 %
phase factors : 0.390996E-04 0.150383E-05 0.0 %
masking and packing : 0.154091E+01 0.592658E-01 3.6 %
queue fft : 0.581728E+01 0.223742E+00 13.5 %
queue fft (serial) : 0.232223E+01 0.893164E-01 5.4 %
queue fft (message passing): 0.334960E+01 0.128831E+00 7.7 %
non-local psp FFM : 0.309464E+00 0.119024E-01 0.7 %
non-local psp FMF : 0.629017E+00 0.241930E-01 1.5 %
non-local psp FFM A : 0.181469E-01 0.697957E-03 0.0 %
non-local psp FFM B : 0.248205E+00 0.954633E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:14:31 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 36 -67.78169389 -7.5D-07 0.00043 0.00016 0.00082 0.00220 3686.0
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:14:31 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:14:54 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169456E+02 -0.19614E-06 0.83353E-05
20 -0.6778169479E+02 -0.95180E-07 0.31765E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:15:12 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169479E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627417800E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400684010E+03 ( 0.42445E+01/electron)
exc-corr energy : -0.1493422904E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7804649064E+02 ( 0.13008E+02/ion)
kinetic (planewave) : 0.3188334315E+02 ( 0.96616E+00/electron)
V_local (planewave) : -0.3124326444E+03 ( -0.94677E+01/electron)
V_nl (planewave) : 0.9586943771E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801368021E+03 ( 0.84890E+01/electron)
V_xc. (planewave) : -0.1880186245E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301957601E+01
orbital energies:
-0.1333056E-01 ( -0.363eV)
-0.9252992E-01 ( -2.518eV) -0.8928951E-01 ( -2.430eV)
-0.1028408E+00 ( -2.798eV) -0.9971596E-01 ( -2.713eV)
-0.1119827E+00 ( -3.047eV) -0.1082311E+00 ( -2.945eV)
-0.1216589E+00 ( -3.311eV) -0.1130081E+00 ( -3.075eV)
-0.1227279E+00 ( -3.340eV) -0.1174325E+00 ( -3.196eV)
-0.1514305E+00 ( -4.121eV) -0.1513882E+00 ( -4.120eV)
-0.1518150E+00 ( -4.131eV) -0.1517173E+00 ( -4.128eV)
-0.2291369E+00 ( -6.235eV) -0.2093229E+00 ( -5.696eV)
-0.2476872E+00 ( -6.740eV) -0.2386898E+00 ( -6.495eV)
-0.2558238E+00 ( -6.961eV) -0.2472004E+00 ( -6.727eV)
-0.2882130E+00 ( -7.843eV) -0.2796148E+00 ( -7.609eV)
-0.3633664E+00 ( -9.888eV) -0.3555569E+00 ( -9.675eV)
-0.5600381E+00 ( -15.240eV) -0.5517875E+00 ( -15.015eV)
-0.5792623E+00 ( -15.763eV) -0.5703280E+00 ( -15.520eV)
-0.6259094E+00 ( -17.032eV) -0.6259387E+00 ( -17.033eV)
-0.8528371E+00 ( -23.207eV) -0.8476055E+00 ( -23.065eV)
Total PSPW energy : -0.6778169479E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378359049860855
== Center of Charge ==
spin up ( 0.0378, 0.0563, 0.1094 )
spin down ( 0.0986, -0.0593, 0.1396 )
total ( 0.0673, 0.0002, 0.1241 )
ionic ( 0.0743, -0.0208, 0.1402 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1593, -0.6860, 0.3791 ) au
|mu| = 0.7998 au, 2.0328 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223454E+02
main loop : 0.179349E+02
epilogue : 0.364255E+01
total : 0.439228E+02
cputime/step: 0.618446E+00 ( 29 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.439545E+02 0.151567E+01 100.0 %
i/o time : 0.469286E+01 0.161823E+00 10.7 %
FFTs : 0.463154E+01 0.159708E+00 10.5 %
dot products : 0.554488E+00 0.191203E-01 1.3 %
geodesic : 0.158209E+01 0.545549E-01 3.6 %
ffm_dgemm : 0.180879E+00 0.623722E-02 0.4 %
fmf_dgemm : 0.141509E+01 0.487962E-01 3.2 %
mmm_dgemm : 0.291491E-02 0.100514E-03 0.0 %
m_diagonalize : 0.607418E-02 0.209455E-03 0.0 %
exchange correlation : 0.377922E+01 0.130318E+00 8.6 %
local pseudopotentials : 0.109318E+00 0.376959E-02 0.2 %
non-local pseudopotentials : 0.107820E+01 0.371794E-01 2.5 %
structure factors : 0.243415E-01 0.839362E-03 0.1 %
phase factors : 0.381460E-04 0.131538E-05 0.0 %
masking and packing : 0.169912E+01 0.585904E-01 3.9 %
queue fft : 0.649111E+01 0.223831E+00 14.8 %
queue fft (serial) : 0.258458E+01 0.891233E-01 5.9 %
queue fft (message passing): 0.374353E+01 0.129087E+00 8.5 %
non-local psp FFM : 0.332684E+00 0.114719E-01 0.8 %
non-local psp FMF : 0.703601E+00 0.242621E-01 1.6 %
non-local psp FFM A : 0.195235E-01 0.673224E-03 0.0 %
non-local psp FFM B : 0.273280E+00 0.942345E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:15:15 2021 <<<
Line search:
step= 1.00 grad=-1.3D-06 hess= 3.5D-07 energy= -67.781695 mode=downhill
new step= 1.78 predicted energy= -67.781695
--------
Step 37
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30975470 0.65471748 0.15638598
2 Cl 17.0000 -0.82885184 0.30067962 -1.76963462
3 Cl 17.0000 0.65840068 -3.04690625 1.01074371
4 Cl 17.0000 0.01958795 2.62659158 0.33817308
5 O 8.0000 0.50175029 -0.06441457 0.65316974
6 H 1.0000 0.54194562 -1.74647359 0.77189501
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.4499643139
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2508519011 -0.6940606560 -0.4093793023
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:15:15 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:15:38 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169483E+02 -0.17350E-06 0.50105E-05
20 -0.6778169506E+02 -0.95413E-07 0.29763E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:15:56 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169506E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9626832265E+01 ( -0.29172E+00/electron)
hartree energy : 0.1400694738E+03 ( 0.42445E+01/electron)
exc-corr energy : -0.1493423551E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7804698063E+02 ( 0.13008E+02/ion)
kinetic (planewave) : 0.3188311523E+02 ( 0.96616E+00/electron)
V_local (planewave) : -0.3124340679E+03 ( -0.94677E+01/electron)
V_nl (planewave) : 0.9587038662E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2801389477E+03 ( 0.84891E+01/electron)
V_xc. (planewave) : -0.1880186593E+02 ( -0.56975E+00/electron)
Virial Coefficient : -0.1301941394E+01
orbital energies:
-0.1331966E-01 ( -0.362eV)
-0.9252702E-01 ( -2.518eV) -0.8928708E-01 ( -2.430eV)
-0.1028386E+00 ( -2.798eV) -0.9971407E-01 ( -2.713eV)
-0.1119760E+00 ( -3.047eV) -0.1082232E+00 ( -2.945eV)
-0.1216491E+00 ( -3.310eV) -0.1129901E+00 ( -3.075eV)
-0.1227092E+00 ( -3.339eV) -0.1174266E+00 ( -3.195eV)
-0.1514449E+00 ( -4.121eV) -0.1514026E+00 ( -4.120eV)
-0.1518295E+00 ( -4.132eV) -0.1517315E+00 ( -4.129eV)
-0.2291112E+00 ( -6.234eV) -0.2092664E+00 ( -5.694eV)
-0.2476093E+00 ( -6.738eV) -0.2386311E+00 ( -6.494eV)
-0.2557583E+00 ( -6.960eV) -0.2471353E+00 ( -6.725eV)
-0.2882323E+00 ( -7.843eV) -0.2796476E+00 ( -7.610eV)
-0.3633204E+00 ( -9.887eV) -0.3555051E+00 ( -9.674eV)
-0.5600329E+00 ( -15.239eV) -0.5517825E+00 ( -15.015eV)
-0.5792578E+00 ( -15.763eV) -0.5703246E+00 ( -15.519eV)
-0.6259895E+00 ( -17.034eV) -0.6260187E+00 ( -17.035eV)
-0.8526868E+00 ( -23.203eV) -0.8474535E+00 ( -23.061eV)
Total PSPW energy : -0.6778169506E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378413556504498
== Center of Charge ==
spin up ( 0.0377, 0.0563, 0.1093 )
spin down ( 0.0986, -0.0592, 0.1395 )
total ( 0.0672, 0.0003, 0.1240 )
ionic ( 0.0743, -0.0208, 0.1400 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1592, -0.6860, 0.3790 ) au
|mu| = 0.7997 au, 2.0326 Debye
Translation force removed: ( 0.00000 -0.00002 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000370 -0.000248 0.000460 )
2 Cl ( 0.000068 -0.000088 0.000046 )
3 Cl ( -0.000002 -0.000062 -0.000141 )
4 Cl ( -0.000004 0.000056 -0.000034 )
5 O ( -0.000410 0.000342 -0.000047 )
6 H ( -0.000036 0.000396 -0.000127 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.955861E-03
|F|/nion = 0.159310E-03
max|Fatom|= 0.640250E-03 ( 0.033eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223401E+02
main loop : 0.182903E+02
epilogue : 0.372419E+01
total : 0.443547E+02
cputime/step: 0.630701E+00 ( 29 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.443873E+02 0.153060E+01 100.0 %
i/o time : 0.478311E+01 0.164935E+00 10.8 %
FFTs : 0.467191E+01 0.161100E+00 10.5 %
dot products : 0.621393E+00 0.214273E-01 1.4 %
geodesic : 0.158698E+01 0.547236E-01 3.6 %
ffm_dgemm : 0.177542E+00 0.612215E-02 0.4 %
fmf_dgemm : 0.142573E+01 0.491631E-01 3.2 %
mmm_dgemm : 0.288153E-02 0.993630E-04 0.0 %
m_diagonalize : 0.612902E-02 0.211345E-03 0.0 %
exchange correlation : 0.378712E+01 0.130590E+00 8.5 %
local pseudopotentials : 0.264217E+00 0.911094E-02 0.6 %
non-local pseudopotentials : 0.114221E+01 0.393864E-01 2.6 %
structure factors : 0.511679E-01 0.176441E-02 0.1 %
phase factors : 0.369549E-04 0.127431E-05 0.0 %
masking and packing : 0.171516E+01 0.591434E-01 3.9 %
queue fft : 0.649262E+01 0.223884E+00 14.6 %
queue fft (serial) : 0.259842E+01 0.896006E-01 5.9 %
queue fft (message passing): 0.373288E+01 0.128720E+00 8.4 %
non-local psp FFM : 0.333594E+00 0.115032E-01 0.8 %
non-local psp FMF : 0.701331E+00 0.241838E-01 1.6 %
non-local psp FFM A : 0.193278E-01 0.666474E-03 0.0 %
non-local psp FFM B : 0.271933E+00 0.937699E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:16:00 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 37 -67.78169506 -1.2D-06 0.00046 0.00023 0.00098 0.00237 3774.4
ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:16:00 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:16:22 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169585E+02 -0.93225E-07 0.17939E-05
20 -0.6778169592E+02 -0.73976E-07 0.54403E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:16:38 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169592E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627232102E+01 ( -0.29173E+00/electron)
hartree energy : 0.1400737129E+03 ( 0.42447E+01/electron)
exc-corr energy : -0.1493442683E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7805155703E+02 ( 0.13009E+02/ion)
kinetic (planewave) : 0.3188413848E+02 ( 0.96619E+00/electron)
V_local (planewave) : -0.3124434637E+03 ( -0.94680E+01/electron)
V_nl (planewave) : 0.9586786183E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801474258E+03 ( 0.84893E+01/electron)
V_xc. (planewave) : -0.1880211889E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301944244E+01
orbital energies:
-0.1332262E-01 ( -0.363eV)
-0.9250303E-01 ( -2.517eV) -0.8926268E-01 ( -2.429eV)
-0.1028046E+00 ( -2.797eV) -0.9967892E-01 ( -2.712eV)
-0.1119655E+00 ( -3.047eV) -0.1082148E+00 ( -2.945eV)
-0.1216399E+00 ( -3.310eV) -0.1129807E+00 ( -3.074eV)
-0.1226978E+00 ( -3.339eV) -0.1174099E+00 ( -3.195eV)
-0.1514430E+00 ( -4.121eV) -0.1514007E+00 ( -4.120eV)
-0.1518281E+00 ( -4.131eV) -0.1517303E+00 ( -4.129eV)
-0.2291461E+00 ( -6.235eV) -0.2093202E+00 ( -5.696eV)
-0.2476851E+00 ( -6.740eV) -0.2386885E+00 ( -6.495eV)
-0.2558285E+00 ( -6.962eV) -0.2472029E+00 ( -6.727eV)
-0.2882203E+00 ( -7.843eV) -0.2796268E+00 ( -7.609eV)
-0.3633371E+00 ( -9.887eV) -0.3555310E+00 ( -9.675eV)
-0.5599936E+00 ( -15.238eV) -0.5517427E+00 ( -15.014eV)
-0.5792290E+00 ( -15.762eV) -0.5702972E+00 ( -15.519eV)
-0.6259663E+00 ( -17.034eV) -0.6259956E+00 ( -17.034eV)
-0.8528858E+00 ( -23.208eV) -0.8476529E+00 ( -23.066eV)
Total PSPW energy : -0.6778169592E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378363353813072
== Center of Charge ==
spin up ( 0.0378, 0.0562, 0.1093 )
spin down ( 0.0986, -0.0593, 0.1395 )
total ( 0.0673, 0.0002, 0.1239 )
ionic ( 0.0743, -0.0209, 0.1400 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1598, -0.6858, 0.3805 ) au
|mu| = 0.8004 au, 2.0343 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223514E+02
main loop : 0.161155E+02
epilogue : 0.441566E+01
total : 0.428826E+02
cputime/step: 0.619829E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.429155E+02 0.165060E+01 100.0 %
i/o time : 0.547046E+01 0.210402E+00 12.7 %
FFTs : 0.415642E+01 0.159862E+00 9.7 %
dot products : 0.488804E+00 0.188002E-01 1.1 %
geodesic : 0.142450E+01 0.547886E-01 3.3 %
ffm_dgemm : 0.163307E+00 0.628106E-02 0.4 %
fmf_dgemm : 0.127905E+01 0.491943E-01 3.0 %
mmm_dgemm : 0.258875E-02 0.995673E-04 0.0 %
m_diagonalize : 0.579237E-02 0.222784E-03 0.0 %
exchange correlation : 0.338398E+01 0.130153E+00 7.9 %
local pseudopotentials : 0.109661E+00 0.421773E-02 0.3 %
non-local pseudopotentials : 0.956873E+00 0.368028E-01 2.2 %
structure factors : 0.219008E-01 0.842339E-03 0.1 %
phase factors : 0.379076E-04 0.145798E-05 0.0 %
masking and packing : 0.153771E+01 0.591426E-01 3.6 %
queue fft : 0.581362E+01 0.223601E+00 13.5 %
queue fft (serial) : 0.232828E+01 0.895492E-01 5.4 %
queue fft (message passing): 0.334180E+01 0.128531E+00 7.8 %
non-local psp FFM : 0.294566E+00 0.113295E-01 0.7 %
non-local psp FMF : 0.625251E+00 0.240481E-01 1.5 %
non-local psp FFM A : 0.171639E-01 0.660149E-03 0.0 %
non-local psp FFM B : 0.242401E+00 0.932313E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:16:43 2021 <<<
Line search:
step= 1.00 grad=-1.0D-06 hess= 1.6D-07 energy= -67.781696 mode=downhill
new step= 3.18 predicted energy= -67.781697
--------
Step 38
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30960580 0.65460370 0.15760241
2 Cl 17.0000 -0.82798155 0.29922309 -1.76853385
3 Cl 17.0000 0.65817256 -3.04702660 1.00975900
4 Cl 17.0000 0.01952089 2.62704564 0.33749720
5 O 8.0000 0.50156223 -0.06401380 0.65316939
6 H 1.0000 0.54140967 -1.74563775 0.77123875
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.4914568585
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2671601153 -0.7237834135 -0.4148168481
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:16:43 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:17:05 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169516E+02 -0.38199E-06 0.85819E-05
20 -0.6778169624E+02 -0.82229E-07 0.52144E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:17:27 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169624E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9628565831E+01 ( -0.29177E+00/electron)
hartree energy : 0.1400824913E+03 ( 0.42449E+01/electron)
exc-corr energy : -0.1493479529E+02 ( -0.45257E+00/electron)
ion-ion energy : 0.7806154983E+02 ( 0.13010E+02/ion)
kinetic (planewave) : 0.3188618972E+02 ( 0.96625E+00/electron)
V_local (planewave) : -0.3124634126E+03 ( -0.94686E+01/electron)
V_nl (planewave) : 0.9586280817E+01 ( 0.29049E+00/electron)
V_Coul (planewave) : 0.2801649826E+03 ( 0.84898E+01/electron)
V_xc. (planewave) : -0.1880260636E+02 ( -0.56978E+00/electron)
Virial Coefficient : -0.1301966648E+01
orbital energies:
-0.1335486E-01 ( -0.363eV)
-0.9246326E-01 ( -2.516eV) -0.8922136E-01 ( -2.428eV)
-0.1027537E+00 ( -2.796eV) -0.9962688E-01 ( -2.711eV)
-0.1119409E+00 ( -3.046eV) -0.1081946E+00 ( -2.944eV)
-0.1216195E+00 ( -3.309eV) -0.1129757E+00 ( -3.074eV)
-0.1226964E+00 ( -3.339eV) -0.1173768E+00 ( -3.194eV)
-0.1514246E+00 ( -4.121eV) -0.1513824E+00 ( -4.119eV)
-0.1518112E+00 ( -4.131eV) -0.1517141E+00 ( -4.128eV)
-0.2292510E+00 ( -6.238eV) -0.2094764E+00 ( -5.700eV)
-0.2478935E+00 ( -6.746eV) -0.2388506E+00 ( -6.500eV)
-0.2559998E+00 ( -6.966eV) -0.2473707E+00 ( -6.731eV)
-0.2882132E+00 ( -7.843eV) -0.2796028E+00 ( -7.608eV)
-0.3634013E+00 ( -9.889eV) -0.3556167E+00 ( -9.677eV)
-0.5599336E+00 ( -15.237eV) -0.5516813E+00 ( -15.012eV)
-0.5791675E+00 ( -15.760eV) -0.5702346E+00 ( -15.517eV)
-0.6258853E+00 ( -17.031eV) -0.6259146E+00 ( -17.032eV)
-0.8533724E+00 ( -23.222eV) -0.8481442E+00 ( -23.079eV)
Total PSPW energy : -0.6778169624E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378111221820276
== Center of Charge ==
spin up ( 0.0379, 0.0560, 0.1092 )
spin down ( 0.0987, -0.0596, 0.1394 )
total ( 0.0674, -0.0000, 0.1239 )
ionic ( 0.0744, -0.0211, 0.1401 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1604, -0.6858, 0.3826 ) au
|mu| = 0.8015 au, 2.0371 Debye
Translation force removed: ( 0.00004 0.00000 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000621 0.000627 -0.000532 )
2 Cl ( 0.000027 -0.000097 0.000009 )
3 Cl ( -0.000044 0.000154 -0.000168 )
4 Cl ( -0.000063 -0.000029 -0.000065 )
5 O ( 0.000643 -0.000533 0.000896 )
6 H ( -0.000011 0.000011 -0.000051 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.162420E-02
|F|/nion = 0.270699E-03
max|Fatom|= 0.122476E-02 ( 0.063eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223361E+02
main loop : 0.227379E+02
epilogue : 0.369596E+01
total : 0.487700E+02
cputime/step: 0.631609E+00 ( 36 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.488071E+02 0.135575E+01 100.0 %
i/o time : 0.475830E+01 0.132175E+00 9.7 %
FFTs : 0.577391E+01 0.160386E+00 11.8 %
dot products : 0.769148E+00 0.213652E-01 1.6 %
geodesic : 0.208554E+01 0.579315E-01 4.3 %
ffm_dgemm : 0.237648E+00 0.660133E-02 0.5 %
fmf_dgemm : 0.186831E+01 0.518974E-01 3.8 %
mmm_dgemm : 0.383115E-02 0.106421E-03 0.0 %
m_diagonalize : 0.827217E-02 0.229782E-03 0.0 %
exchange correlation : 0.468953E+01 0.130265E+00 9.6 %
local pseudopotentials : 0.264249E+00 0.734025E-02 0.5 %
non-local pseudopotentials : 0.140716E+01 0.390878E-01 2.9 %
structure factors : 0.557600E-01 0.154889E-02 0.1 %
phase factors : 0.369549E-04 0.102652E-05 0.0 %
masking and packing : 0.209179E+01 0.581052E-01 4.3 %
queue fft : 0.806021E+01 0.223895E+00 16.5 %
queue fft (serial) : 0.322736E+01 0.896489E-01 6.6 %
queue fft (message passing): 0.463171E+01 0.128659E+00 9.5 %
non-local psp FFM : 0.414115E+00 0.115032E-01 0.8 %
non-local psp FMF : 0.875425E+00 0.243174E-01 1.8 %
non-local psp FFM A : 0.242704E-01 0.674177E-03 0.0 %
non-local psp FFM B : 0.339912E+00 0.944201E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 13:17:32 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 38 -67.78169624 -1.2D-06 0.00090 0.00038 0.00133 0.00275 3866.2
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:17:32 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:17:54 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169710E+02 -0.34433E-06 0.16632E-04
20 -0.6778169788E+02 -0.89746E-07 0.17985E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:18:16 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169788E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9626893338E+01 ( -0.29172E+00/electron)
hartree energy : 0.1400808028E+03 ( 0.42449E+01/electron)
exc-corr energy : -0.1493433598E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7805832984E+02 ( 0.13010E+02/ion)
kinetic (planewave) : 0.3188367719E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3124571202E+03 ( -0.94684E+01/electron)
V_nl (planewave) : 0.9586948546E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801616055E+03 ( 0.84897E+01/electron)
V_xc. (planewave) : -0.1880200438E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301937988E+01
orbital energies:
-0.1332170E-01 ( -0.363eV)
-0.9252423E-01 ( -2.518eV) -0.8928377E-01 ( -2.430eV)
-0.1028321E+00 ( -2.798eV) -0.9970714E-01 ( -2.713eV)
-0.1119803E+00 ( -3.047eV) -0.1082301E+00 ( -2.945eV)
-0.1216598E+00 ( -3.311eV) -0.1130063E+00 ( -3.075eV)
-0.1227234E+00 ( -3.339eV) -0.1174301E+00 ( -3.195eV)
-0.1513771E+00 ( -4.119eV) -0.1513345E+00 ( -4.118eV)
-0.1517633E+00 ( -4.130eV) -0.1516652E+00 ( -4.127eV)
-0.2291090E+00 ( -6.234eV) -0.2093074E+00 ( -5.696eV)
-0.2476559E+00 ( -6.739eV) -0.2386490E+00 ( -6.494eV)
-0.2558046E+00 ( -6.961eV) -0.2471759E+00 ( -6.726eV)
-0.2882187E+00 ( -7.843eV) -0.2796242E+00 ( -7.609eV)
-0.3633639E+00 ( -9.888eV) -0.3555555E+00 ( -9.675eV)
-0.5600379E+00 ( -15.240eV) -0.5517881E+00 ( -15.015eV)
-0.5792546E+00 ( -15.762eV) -0.5703199E+00 ( -15.519eV)
-0.6258681E+00 ( -17.031eV) -0.6258972E+00 ( -17.032eV)
-0.8528284E+00 ( -23.207eV) -0.8475960E+00 ( -23.064eV)
Total PSPW energy : -0.6778169788E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378256934731702
== Center of Charge ==
spin up ( 0.0379, 0.0560, 0.1093 )
spin down ( 0.0987, -0.0596, 0.1395 )
total ( 0.0674, -0.0001, 0.1239 )
ionic ( 0.0744, -0.0211, 0.1400 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1592, -0.6850, 0.3797 ) au
|mu| = 0.7992 au, 2.0312 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223485E+02
main loop : 0.216936E+02
epilogue : 0.364227E+01
total : 0.476843E+02
cputime/step: 0.619816E+00 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.477172E+02 0.136335E+01 100.0 %
i/o time : 0.469572E+01 0.134163E+00 9.8 %
FFTs : 0.558561E+01 0.159589E+00 11.7 %
dot products : 0.686142E+00 0.196040E-01 1.4 %
geodesic : 0.198164E+01 0.566184E-01 4.2 %
ffm_dgemm : 0.225202E+00 0.643435E-02 0.5 %
fmf_dgemm : 0.176698E+01 0.504852E-01 3.7 %
mmm_dgemm : 0.362349E-02 0.103528E-03 0.0 %
m_diagonalize : 0.777601E-02 0.222172E-03 0.0 %
exchange correlation : 0.456468E+01 0.130420E+00 9.6 %
local pseudopotentials : 0.109933E+00 0.314095E-02 0.2 %
non-local pseudopotentials : 0.129711E+01 0.370602E-01 2.7 %
structure factors : 0.290502E-01 0.830007E-03 0.1 %
phase factors : 0.381460E-04 0.108988E-05 0.0 %
masking and packing : 0.200669E+01 0.573339E-01 4.2 %
queue fft : 0.782894E+01 0.223684E+00 16.4 %
queue fft (serial) : 0.311849E+01 0.890998E-01 6.5 %
queue fft (message passing): 0.451344E+01 0.128955E+00 9.5 %
non-local psp FFM : 0.403669E+00 0.115334E-01 0.8 %
non-local psp FMF : 0.842534E+00 0.240724E-01 1.8 %
non-local psp FFM A : 0.232597E-01 0.664564E-03 0.0 %
non-local psp FFM B : 0.329431E+00 0.941230E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 13:18:19 2021 <<<
Line search:
step= 1.00 grad=-3.0D-06 hess= 1.4D-06 energy= -67.781698 mode=accept
new step= 1.00 predicted energy= -67.781698
--------
Step 39
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30967928 0.65470896 0.15721939
2 Cl 17.0000 -0.82797073 0.29888754 -1.76822051
3 Cl 17.0000 0.65803115 -3.04672476 1.00908136
4 Cl 17.0000 0.01956628 2.62708661 0.33715968
5 O 8.0000 0.50165849 -0.06417341 0.65420013
6 H 1.0000 0.54147209 -1.74559067 0.77129287
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.4956216725
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2651629759 -0.7246806900 -0.4260214742
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:18:19 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:18:42 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169792E+02 -0.38838E-07 0.29484E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:18:45 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169792E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9626900472E+01 ( -0.29172E+00/electron)
hartree energy : 0.1400807957E+03 ( 0.42449E+01/electron)
exc-corr energy : -0.1493433602E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7805832984E+02 ( 0.13010E+02/ion)
kinetic (planewave) : 0.3188367540E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3124571089E+03 ( -0.94684E+01/electron)
V_nl (planewave) : 0.9586946070E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801615915E+03 ( 0.84897E+01/electron)
V_xc. (planewave) : -0.1880200446E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301938229E+01
orbital energies:
-0.1332204E-01 ( -0.363eV)
-0.9252435E-01 ( -2.518eV) -0.8928389E-01 ( -2.430eV)
-0.1028323E+00 ( -2.798eV) -0.9970736E-01 ( -2.713eV)
-0.1119804E+00 ( -3.047eV) -0.1082301E+00 ( -2.945eV)
-0.1216598E+00 ( -3.311eV) -0.1130064E+00 ( -3.075eV)
-0.1227235E+00 ( -3.340eV) -0.1174302E+00 ( -3.195eV)
-0.1513771E+00 ( -4.119eV) -0.1513346E+00 ( -4.118eV)
-0.1517633E+00 ( -4.130eV) -0.1516652E+00 ( -4.127eV)
-0.2291093E+00 ( -6.234eV) -0.2093077E+00 ( -5.696eV)
-0.2476564E+00 ( -6.739eV) -0.2386494E+00 ( -6.494eV)
-0.2558049E+00 ( -6.961eV) -0.2471762E+00 ( -6.726eV)
-0.2882190E+00 ( -7.843eV) -0.2796244E+00 ( -7.609eV)
-0.3633642E+00 ( -9.888eV) -0.3555557E+00 ( -9.675eV)
-0.5600381E+00 ( -15.240eV) -0.5517884E+00 ( -15.015eV)
-0.5792546E+00 ( -15.762eV) -0.5703199E+00 ( -15.519eV)
-0.6258684E+00 ( -17.031eV) -0.6258976E+00 ( -17.032eV)
-0.8528291E+00 ( -23.207eV) -0.8475967E+00 ( -23.064eV)
Total PSPW energy : -0.6778169792E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378258480581550
== Center of Charge ==
spin up ( 0.0379, 0.0560, 0.1093 )
spin down ( 0.0987, -0.0596, 0.1395 )
total ( 0.0674, -0.0001, 0.1239 )
ionic ( 0.0744, -0.0211, 0.1400 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1592, -0.6850, 0.3796 ) au
|mu| = 0.7992 au, 2.0312 Debye
Translation force removed: ( -0.00001 0.00002 -0.00009)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000227 -0.000161 0.000341 )
2 Cl ( 0.000020 -0.000125 0.000095 )
3 Cl ( -0.000009 0.000101 -0.000194 )
4 Cl ( 0.000011 -0.000066 -0.000051 )
5 O ( -0.000218 0.000294 0.000075 )
6 H ( 0.000007 0.000178 -0.000025 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.667857E-03
|F|/nion = 0.111309E-03
max|Fatom|= 0.440466E-03 ( 0.023eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223354E+02
main loop : 0.347712E+01
epilogue : 0.366725E+01
total : 0.294798E+02
cputime/step: 0.695425E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.295150E+02 0.590300E+01 100.0 %
i/o time : 0.472595E+01 0.945191E+00 16.0 %
FFTs : 0.898779E+00 0.179756E+00 3.0 %
dot products : 0.156547E+00 0.313094E-01 0.5 %
geodesic : 0.129158E+00 0.258317E-01 0.4 %
ffm_dgemm : 0.173712E-01 0.347424E-02 0.1 %
fmf_dgemm : 0.125864E+00 0.251728E-01 0.4 %
mmm_dgemm : 0.252247E-03 0.504494E-04 0.0 %
m_diagonalize : 0.905036E-03 0.181007E-03 0.0 %
exchange correlation : 0.655011E+00 0.131002E+00 2.2 %
local pseudopotentials : 0.265690E+00 0.531380E-01 0.9 %
non-local pseudopotentials : 0.253207E+00 0.506414E-01 0.9 %
structure factors : 0.312273E-01 0.624547E-02 0.1 %
phase factors : 0.381460E-04 0.762919E-05 0.0 %
masking and packing : 0.374238E+00 0.748477E-01 1.3 %
queue fft : 0.111741E+01 0.223483E+00 3.8 %
queue fft (serial) : 0.447248E+00 0.894496E-01 1.5 %
queue fft (message passing): 0.641694E+00 0.128339E+00 2.2 %
non-local psp FFM : 0.597870E-01 0.119574E-01 0.2 %
non-local psp FMF : 0.120583E+00 0.241165E-01 0.4 %
non-local psp FFM A : 0.345967E-02 0.691935E-03 0.0 %
non-local psp FFM B : 0.467417E-01 0.934834E-02 0.2 %
>>> JOB COMPLETED AT Thu Jul 15 13:18:49 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 39 -67.78169792 -1.7D-06 0.00034 0.00016 0.00066 0.00195 3943.5
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:18:49 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:19:12 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169809E+02 -0.15384E-06 0.33552E-05
20 -0.6778169840E+02 -0.87327E-07 0.68974E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:19:30 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169840E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9626995219E+01 ( -0.29173E+00/electron)
hartree energy : 0.1400890830E+03 ( 0.42451E+01/electron)
exc-corr energy : -0.1493460192E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7806662779E+02 ( 0.13011E+02/ion)
kinetic (planewave) : 0.3188467250E+02 ( 0.96620E+00/electron)
V_local (planewave) : -0.3124742577E+03 ( -0.94689E+01/electron)
V_nl (planewave) : 0.9586777888E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801781660E+03 ( 0.84902E+01/electron)
V_xc. (planewave) : -0.1880235395E+02 ( -0.56977E+00/electron)
Virial Coefficient : -0.1301931758E+01
orbital energies:
-0.1329212E-01 ( -0.362eV)
-0.9250975E-01 ( -2.517eV) -0.8926976E-01 ( -2.429eV)
-0.1028172E+00 ( -2.798eV) -0.9969226E-01 ( -2.713eV)
-0.1119720E+00 ( -3.047eV) -0.1082221E+00 ( -2.945eV)
-0.1216570E+00 ( -3.310eV) -0.1129907E+00 ( -3.075eV)
-0.1227060E+00 ( -3.339eV) -0.1174265E+00 ( -3.195eV)
-0.1513729E+00 ( -4.119eV) -0.1513303E+00 ( -4.118eV)
-0.1517589E+00 ( -4.130eV) -0.1516608E+00 ( -4.127eV)
-0.2291227E+00 ( -6.235eV) -0.2093189E+00 ( -5.696eV)
-0.2476819E+00 ( -6.740eV) -0.2386691E+00 ( -6.495eV)
-0.2558215E+00 ( -6.961eV) -0.2471931E+00 ( -6.727eV)
-0.2882337E+00 ( -7.843eV) -0.2796380E+00 ( -7.609eV)
-0.3633481E+00 ( -9.887eV) -0.3555421E+00 ( -9.675eV)
-0.5600324E+00 ( -15.239eV) -0.5517845E+00 ( -15.015eV)
-0.5792540E+00 ( -15.762eV) -0.5703201E+00 ( -15.519eV)
-0.6258931E+00 ( -17.032eV) -0.6259223E+00 ( -17.032eV)
-0.8528872E+00 ( -23.208eV) -0.8476539E+00 ( -23.066eV)
Total PSPW energy : -0.6778169840E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378239045863182
== Center of Charge ==
spin up ( 0.0379, 0.0559, 0.1092 )
spin down ( 0.0987, -0.0597, 0.1393 )
total ( 0.0674, -0.0001, 0.1238 )
ionic ( 0.0744, -0.0212, 0.1399 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1590, -0.6847, 0.3795 ) au
|mu| = 0.7988 au, 2.0303 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223465E+02
main loop : 0.186382E+02
epilogue : 0.376973E+01
total : 0.447544E+02
cputime/step: 0.621272E+00 ( 30 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.447871E+02 0.149290E+01 100.0 %
i/o time : 0.482028E+01 0.160676E+00 10.8 %
FFTs : 0.480225E+01 0.160075E+00 10.7 %
dot products : 0.587828E+00 0.195943E-01 1.3 %
geodesic : 0.168586E+01 0.561952E-01 3.8 %
ffm_dgemm : 0.193676E+00 0.645588E-02 0.4 %
fmf_dgemm : 0.150815E+01 0.502717E-01 3.4 %
mmm_dgemm : 0.305128E-02 0.101709E-03 0.0 %
m_diagonalize : 0.683140E-02 0.227713E-03 0.0 %
exchange correlation : 0.391493E+01 0.130498E+00 8.7 %
local pseudopotentials : 0.109509E+00 0.365030E-02 0.2 %
non-local pseudopotentials : 0.111492E+01 0.371641E-01 2.5 %
structure factors : 0.246576E-01 0.821921E-03 0.1 %
phase factors : 0.390996E-04 0.130332E-05 0.0 %
masking and packing : 0.176361E+01 0.587871E-01 3.9 %
queue fft : 0.671486E+01 0.223829E+00 15.0 %
queue fft (serial) : 0.267733E+01 0.892444E-01 6.0 %
queue fft (message passing): 0.386864E+01 0.128955E+00 8.6 %
non-local psp FFM : 0.349706E+00 0.116569E-01 0.8 %
non-local psp FMF : 0.722626E+00 0.240875E-01 1.6 %
non-local psp FFM A : 0.197385E-01 0.657951E-03 0.0 %
non-local psp FFM B : 0.279835E+00 0.932785E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:19:34 2021 <<<
Line search:
step= 1.00 grad=-8.7D-07 hess= 3.9D-07 energy= -67.781698 mode=downhill
new step= 1.13 predicted energy= -67.781698
--------
Step 40
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30964945 0.65469071 0.15747914
2 Cl 17.0000 -0.82766324 0.29831403 -1.76771370
3 Cl 17.0000 0.65781473 -3.04643812 1.00823805
4 Cl 17.0000 0.01954749 2.62707020 0.33681037
5 O 8.0000 0.50162185 -0.06405223 0.65437811
6 H 1.0000 0.54140662 -1.74539031 0.77154094
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.5314901662
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2671456680 -0.7324201662 -0.4419486972
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:19:34 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:19:56 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169840E+02 -0.94490E-07 0.42248E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:20:01 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169840E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627675489E+01 ( -0.29175E+00/electron)
hartree energy : 0.1400895059E+03 ( 0.42451E+01/electron)
exc-corr energy : -0.1493462356E+02 ( -0.45256E+00/electron)
ion-ion energy : 0.7806772414E+02 ( 0.13011E+02/ion)
kinetic (planewave) : 0.3188476193E+02 ( 0.96620E+00/electron)
V_local (planewave) : -0.3124758018E+03 ( -0.94690E+01/electron)
V_nl (planewave) : 0.9586734994E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801790119E+03 ( 0.84903E+01/electron)
V_xc. (planewave) : -0.1880238243E+02 ( -0.56977E+00/electron)
Virial Coefficient : -0.1301952246E+01
orbital energies:
-0.1330938E-01 ( -0.362eV)
-0.9251660E-01 ( -2.518eV) -0.8927637E-01 ( -2.429eV)
-0.1028255E+00 ( -2.798eV) -0.9970050E-01 ( -2.713eV)
-0.1119809E+00 ( -3.047eV) -0.1082314E+00 ( -2.945eV)
-0.1216671E+00 ( -3.311eV) -0.1130081E+00 ( -3.075eV)
-0.1227227E+00 ( -3.339eV) -0.1174350E+00 ( -3.196eV)
-0.1513829E+00 ( -4.119eV) -0.1513403E+00 ( -4.118eV)
-0.1517685E+00 ( -4.130eV) -0.1516704E+00 ( -4.127eV)
-0.2291545E+00 ( -6.236eV) -0.2093538E+00 ( -5.697eV)
-0.2477196E+00 ( -6.741eV) -0.2387034E+00 ( -6.496eV)
-0.2558545E+00 ( -6.962eV) -0.2472256E+00 ( -6.727eV)
-0.2882574E+00 ( -7.844eV) -0.2796609E+00 ( -7.610eV)
-0.3633810E+00 ( -9.888eV) -0.3555763E+00 ( -9.676eV)
-0.5600434E+00 ( -15.240eV) -0.5517959E+00 ( -15.015eV)
-0.5792668E+00 ( -15.763eV) -0.5703327E+00 ( -15.520eV)
-0.6259176E+00 ( -17.032eV) -0.6259468E+00 ( -17.033eV)
-0.8529414E+00 ( -23.210eV) -0.8477081E+00 ( -23.067eV)
Total PSPW energy : -0.6778169840E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378233902215896
== Center of Charge ==
spin up ( 0.0379, 0.0559, 0.1092 )
spin down ( 0.0987, -0.0597, 0.1393 )
total ( 0.0674, -0.0001, 0.1238 )
ionic ( 0.0744, -0.0212, 0.1399 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1590, -0.6850, 0.3790 ) au
|mu| = 0.7989 au, 2.0304 Debye
Translation force removed: ( -0.00000 0.00004 0.00014)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000038 0.000013 -0.000104 )
2 Cl ( -0.000181 0.000343 -0.000561 )
3 Cl ( 0.000194 -0.000398 0.000398 )
4 Cl ( 0.000002 -0.000070 0.000054 )
5 O ( -0.000060 0.000225 0.000353 )
6 H ( -0.000001 0.000310 -0.000274 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.109056E-02
|F|/nion = 0.181759E-03
max|Fatom|= 0.682310E-03 ( 0.035eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223412E+02
main loop : 0.545364E+01
epilogue : 0.367211E+01
total : 0.314670E+02
cputime/step: 0.681705E+00 ( 8 evalulations, 3 linesearches)
Time spent doing total step percent
total time : 0.315001E+02 0.393752E+01 100.0 %
i/o time : 0.473399E+01 0.591749E+00 15.0 %
FFTs : 0.137001E+01 0.171252E+00 4.3 %
dot products : 0.253137E+00 0.316421E-01 0.8 %
geodesic : 0.362336E+00 0.452920E-01 1.2 %
ffm_dgemm : 0.464101E-01 0.580126E-02 0.1 %
fmf_dgemm : 0.333375E+00 0.416719E-01 1.1 %
mmm_dgemm : 0.648499E-03 0.810623E-04 0.0 %
m_diagonalize : 0.239610E-02 0.299513E-03 0.0 %
exchange correlation : 0.104568E+01 0.130710E+00 3.3 %
local pseudopotentials : 0.264840E+00 0.331050E-01 0.8 %
non-local pseudopotentials : 0.396763E+00 0.495954E-01 1.3 %
structure factors : 0.337507E-01 0.421884E-02 0.1 %
phase factors : 0.379086E-04 0.473857E-05 0.0 %
masking and packing : 0.543665E+00 0.679582E-01 1.7 %
queue fft : 0.178747E+01 0.223433E+00 5.7 %
queue fft (serial) : 0.717680E+00 0.897100E-01 2.3 %
queue fft (message passing): 0.102539E+01 0.128174E+00 3.3 %
non-local psp FFM : 0.900531E-01 0.112566E-01 0.3 %
non-local psp FMF : 0.192177E+00 0.240222E-01 0.6 %
non-local psp FFM A : 0.507733E-02 0.634666E-03 0.0 %
non-local psp FFM B : 0.751505E-01 0.939381E-02 0.2 %
>>> JOB COMPLETED AT Thu Jul 15 13:20:05 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 40 -67.78169840 -4.8D-07 0.00056 0.00026 0.00061 0.00159 4019.9
ok ok ok
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:20:05 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:20:28 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169730E+02 -0.38086E-06 0.13437E-04
20 -0.6778169813E+02 -0.82440E-07 0.30609E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:20:49 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169813E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9626947616E+01 ( -0.29173E+00/electron)
hartree energy : 0.1400712629E+03 ( 0.42446E+01/electron)
exc-corr energy : -0.1493395179E+02 ( -0.45254E+00/electron)
ion-ion energy : 0.7804895965E+02 ( 0.13008E+02/ion)
kinetic (planewave) : 0.3188241463E+02 ( 0.96613E+00/electron)
V_local (planewave) : -0.3124374161E+03 ( -0.94678E+01/electron)
V_nl (planewave) : 0.9587032632E+01 ( 0.29052E+00/electron)
V_Coul (planewave) : 0.2801425258E+03 ( 0.84892E+01/electron)
V_xc. (planewave) : -0.1880150450E+02 ( -0.56974E+00/electron)
Virial Coefficient : -0.1301951647E+01
orbital energies:
-0.1339707E-01 ( -0.365eV)
-0.9254649E-01 ( -2.518eV) -0.8930574E-01 ( -2.430eV)
-0.1028593E+00 ( -2.799eV) -0.9973557E-01 ( -2.714eV)
-0.1119968E+00 ( -3.048eV) -0.1082459E+00 ( -2.946eV)
-0.1216703E+00 ( -3.311eV) -0.1130477E+00 ( -3.076eV)
-0.1227681E+00 ( -3.341eV) -0.1174414E+00 ( -3.196eV)
-0.1513198E+00 ( -4.118eV) -0.1512774E+00 ( -4.116eV)
-0.1517080E+00 ( -4.128eV) -0.1516102E+00 ( -4.126eV)
-0.2291008E+00 ( -6.234eV) -0.2093371E+00 ( -5.696eV)
-0.2476600E+00 ( -6.739eV) -0.2386323E+00 ( -6.494eV)
-0.2558606E+00 ( -6.962eV) -0.2472249E+00 ( -6.727eV)
-0.2881652E+00 ( -7.841eV) -0.2795624E+00 ( -7.607eV)
-0.3634208E+00 ( -9.889eV) -0.3556081E+00 ( -9.677eV)
-0.5600333E+00 ( -15.239eV) -0.5517830E+00 ( -15.015eV)
-0.5792570E+00 ( -15.763eV) -0.5703243E+00 ( -15.519eV)
-0.6257151E+00 ( -17.027eV) -0.6257443E+00 ( -17.028eV)
-0.8529115E+00 ( -23.209eV) -0.8476772E+00 ( -23.067eV)
Total PSPW energy : -0.6778169813E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378337975590171
== Center of Charge ==
spin up ( 0.0380, 0.0558, 0.1095 )
spin down ( 0.0988, -0.0598, 0.1396 )
total ( 0.0675, -0.0002, 0.1241 )
ionic ( 0.0745, -0.0212, 0.1402 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1588, -0.6843, 0.3792 ) au
|mu| = 0.7983 au, 2.0289 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223495E+02
main loop : 0.211190E+02
epilogue : 0.384736E+01
total : 0.473159E+02
cputime/step: 0.621148E+00 ( 34 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.473492E+02 0.139262E+01 100.0 %
i/o time : 0.490367E+01 0.144226E+00 10.4 %
FFTs : 0.539961E+01 0.158812E+00 11.4 %
dot products : 0.663512E+00 0.195151E-01 1.4 %
geodesic : 0.194980E+01 0.573471E-01 4.1 %
ffm_dgemm : 0.223240E+00 0.656589E-02 0.5 %
fmf_dgemm : 0.174301E+01 0.512649E-01 3.7 %
mmm_dgemm : 0.349617E-02 0.102829E-03 0.0 %
m_diagonalize : 0.774979E-02 0.227935E-03 0.0 %
exchange correlation : 0.443434E+01 0.130422E+00 9.4 %
local pseudopotentials : 0.109678E+00 0.322582E-02 0.2 %
non-local pseudopotentials : 0.126839E+01 0.373055E-01 2.7 %
structure factors : 0.282728E-01 0.831552E-03 0.1 %
phase factors : 0.429143E-04 0.126219E-05 0.0 %
masking and packing : 0.197686E+01 0.581429E-01 4.2 %
queue fft : 0.760810E+01 0.223768E+00 16.1 %
queue fft (serial) : 0.304555E+01 0.895749E-01 6.4 %
queue fft (message passing): 0.437162E+01 0.128577E+00 9.2 %
non-local psp FFM : 0.393368E+00 0.115696E-01 0.8 %
non-local psp FMF : 0.826555E+00 0.243104E-01 1.7 %
non-local psp FFM A : 0.235632E-01 0.693036E-03 0.0 %
non-local psp FFM B : 0.322228E+00 0.947728E-02 0.7 %
>>> JOB COMPLETED AT Thu Jul 15 13:20:53 2021 <<<
Line search:
step= 1.00 grad=-4.5D-06 hess= 4.8D-06 energy= -67.781698 mode=bracket
new step= 0.47 predicted energy= -67.781699
--------
Step 41
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30964685 0.65468461 0.15744186
2 Cl 17.0000 -0.82795036 0.29867863 -1.76824705
3 Cl 17.0000 0.65808363 -3.04674875 1.00885004
4 Cl 17.0000 0.01965792 2.62692765 0.33696530
5 O 8.0000 0.50161653 -0.06403398 0.65459372
6 H 1.0000 0.54131713 -1.74531389 0.77112904
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.4975245944
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2698878398 -0.7349145229 -0.4323864148
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:20:53 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:21:15 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169856E+02 -0.97449E-07 0.38464E-05
20 -0.6778169863E+02 -0.68908E-07 0.41594E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:21:31 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169863E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627293927E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400809211E+03 ( 0.42449E+01/electron)
exc-corr energy : -0.1493430581E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7805885552E+02 ( 0.13010E+02/ion)
kinetic (planewave) : 0.3188365723E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3124577468E+03 ( -0.94684E+01/electron)
V_nl (planewave) : 0.9586920082E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801618422E+03 ( 0.84898E+01/electron)
V_xc. (planewave) : -0.1880196670E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301950741E+01
orbital energies:
-0.1335215E-01 ( -0.363eV)
-0.9253566E-01 ( -2.518eV) -0.8929514E-01 ( -2.430eV)
-0.1028408E+00 ( -2.798eV) -0.9971547E-01 ( -2.713eV)
-0.1120028E+00 ( -3.048eV) -0.1082526E+00 ( -2.946eV)
-0.1216807E+00 ( -3.311eV) -0.1130312E+00 ( -3.076eV)
-0.1227456E+00 ( -3.340eV) -0.1174483E+00 ( -3.196eV)
-0.1513417E+00 ( -4.118eV) -0.1512992E+00 ( -4.117eV)
-0.1517288E+00 ( -4.129eV) -0.1516308E+00 ( -4.126eV)
-0.2291201E+00 ( -6.235eV) -0.2093390E+00 ( -5.696eV)
-0.2476852E+00 ( -6.740eV) -0.2386631E+00 ( -6.494eV)
-0.2558662E+00 ( -6.963eV) -0.2472334E+00 ( -6.728eV)
-0.2882045E+00 ( -7.843eV) -0.2796032E+00 ( -7.608eV)
-0.3633971E+00 ( -9.889eV) -0.3555872E+00 ( -9.676eV)
-0.5600376E+00 ( -15.240eV) -0.5517875E+00 ( -15.015eV)
-0.5792747E+00 ( -15.763eV) -0.5703425E+00 ( -15.520eV)
-0.6258068E+00 ( -17.029eV) -0.6258360E+00 ( -17.030eV)
-0.8529216E+00 ( -23.209eV) -0.8476873E+00 ( -23.067eV)
Total PSPW energy : -0.6778169863E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378321321727526
== Center of Charge ==
spin up ( 0.0380, 0.0558, 0.1093 )
spin down ( 0.0988, -0.0598, 0.1395 )
total ( 0.0675, -0.0002, 0.1239 )
ionic ( 0.0745, -0.0212, 0.1400 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1587, -0.6832, 0.3795 ) au
|mu| = 0.7974 au, 2.0267 Debye
Translation force removed: ( 0.00002 0.00000 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000058 -0.000019 0.000042 )
2 Cl ( 0.000002 0.000021 -0.000054 )
3 Cl ( 0.000062 0.000035 0.000036 )
4 Cl ( 0.000014 -0.000090 -0.000079 )
5 O ( -0.000213 0.000078 0.000191 )
6 H ( -0.000008 0.000094 -0.000098 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.368533E-03
|F|/nion = 0.614221E-04
max|Fatom|= 0.296119E-03 ( 0.015eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223619E+02
main loop : 0.164868E+02
epilogue : 0.442319E+01
total : 0.432719E+02
cputime/step: 0.634108E+00 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.433052E+02 0.166559E+01 100.0 %
i/o time : 0.548265E+01 0.210871E+00 12.7 %
FFTs : 0.422108E+01 0.162349E+00 9.7 %
dot products : 0.570637E+00 0.219476E-01 1.3 %
geodesic : 0.142173E+01 0.546821E-01 3.3 %
ffm_dgemm : 0.164753E+00 0.633663E-02 0.4 %
fmf_dgemm : 0.127447E+01 0.490182E-01 2.9 %
mmm_dgemm : 0.260663E-02 0.100255E-03 0.0 %
m_diagonalize : 0.583410E-02 0.224388E-03 0.0 %
exchange correlation : 0.338331E+01 0.130127E+00 7.8 %
local pseudopotentials : 0.266506E+00 0.102502E-01 0.6 %
non-local pseudopotentials : 0.103125E+01 0.396635E-01 2.4 %
structure factors : 0.482463E-01 0.185563E-02 0.1 %
phase factors : 0.720024E-04 0.276932E-05 0.0 %
masking and packing : 0.153026E+01 0.588560E-01 3.5 %
queue fft : 0.581916E+01 0.223814E+00 13.4 %
queue fft (serial) : 0.232174E+01 0.892976E-01 5.4 %
queue fft (message passing): 0.335279E+01 0.128953E+00 7.7 %
non-local psp FFM : 0.299462E+00 0.115178E-01 0.7 %
non-local psp FMF : 0.628392E+00 0.241689E-01 1.5 %
non-local psp FFM A : 0.175306E-01 0.674253E-03 0.0 %
non-local psp FFM B : 0.244674E+00 0.941055E-02 0.6 %
>>> JOB COMPLETED AT Thu Jul 15 13:21:36 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 41 -67.78169863 -2.3D-07 0.00021 0.00009 0.00051 0.00116 4110.6
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 41 -67.78169863 -2.3D-07 0.00021 0.00009 0.00051 0.00116 4110.6
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.30964685 0.65468461 0.15744186
2 Cl 17.0000 -0.82795036 0.29867863 -1.76824705
3 Cl 17.0000 0.65808363 -3.04674875 1.00885004
4 Cl 17.0000 0.01965792 2.62692765 0.33696530
5 O 8.0000 0.50161653 -0.06403398 0.65459372
6 H 1.0000 0.54131713 -1.74531389 0.77112904
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 286.4975245944
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2698878398 -0.7349145229 -0.4323864148
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
5 O | 1 C | 2.25335 | 1.19242
6 H | 3 Cl | 2.50977 | 1.32811
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
Task times cpu: 3871.2s wall: 4110.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:21:36 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:21:59 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169866E+02 -0.29287E-07 0.48762E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:22:01 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169866E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627289376E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400809258E+03 ( 0.42449E+01/electron)
exc-corr energy : -0.1493430600E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7805885552E+02 ( 0.13010E+02/ion)
kinetic (planewave) : 0.3188365607E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3124577491E+03 ( -0.94684E+01/electron)
V_nl (planewave) : 0.9586919067E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801618515E+03 ( 0.84898E+01/electron)
V_xc. (planewave) : -0.1880196698E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301950609E+01
orbital energies:
-0.1335209E-01 ( -0.363eV)
-0.9253548E-01 ( -2.518eV) -0.8929496E-01 ( -2.430eV)
-0.1028408E+00 ( -2.798eV) -0.9971546E-01 ( -2.713eV)
-0.1120024E+00 ( -3.048eV) -0.1082522E+00 ( -2.946eV)
-0.1216804E+00 ( -3.311eV) -0.1130309E+00 ( -3.076eV)
-0.1227454E+00 ( -3.340eV) -0.1174480E+00 ( -3.196eV)
-0.1513419E+00 ( -4.118eV) -0.1512994E+00 ( -4.117eV)
-0.1517289E+00 ( -4.129eV) -0.1516310E+00 ( -4.126eV)
-0.2291200E+00 ( -6.235eV) -0.2093388E+00 ( -5.696eV)
-0.2476851E+00 ( -6.740eV) -0.2386629E+00 ( -6.494eV)
-0.2558658E+00 ( -6.963eV) -0.2472329E+00 ( -6.728eV)
-0.2882045E+00 ( -7.843eV) -0.2796033E+00 ( -7.608eV)
-0.3633968E+00 ( -9.889eV) -0.3555868E+00 ( -9.676eV)
-0.5600376E+00 ( -15.240eV) -0.5517875E+00 ( -15.015eV)
-0.5792744E+00 ( -15.763eV) -0.5703422E+00 ( -15.520eV)
-0.6258070E+00 ( -17.029eV) -0.6258363E+00 ( -17.030eV)
-0.8529212E+00 ( -23.209eV) -0.8476869E+00 ( -23.067eV)
Total PSPW energy : -0.6778169866E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378321020323114
== Center of Charge ==
spin up ( 0.0380, 0.0558, 0.1093 )
spin down ( 0.0988, -0.0598, 0.1395 )
total ( 0.0675, -0.0002, 0.1239 )
ionic ( 0.0745, -0.0212, 0.1400 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1587, -0.6832, 0.3795 ) au
|mu| = 0.7974 au, 2.0268 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223648E+02
main loop : 0.312998E+01
epilogue : 0.362428E+01
total : 0.291191E+02
cputime/step: 0.625996E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.291566E+02 0.583132E+01 100.0 %
i/o time : 0.469306E+01 0.938613E+00 16.1 %
FFTs : 0.851141E+00 0.170228E+00 2.9 %
dot products : 0.807264E-01 0.161453E-01 0.3 %
geodesic : 0.129567E+00 0.259134E-01 0.4 %
ffm_dgemm : 0.175419E-01 0.350838E-02 0.1 %
fmf_dgemm : 0.125555E+00 0.251109E-01 0.4 %
mmm_dgemm : 0.236988E-03 0.473976E-04 0.0 %
m_diagonalize : 0.930070E-03 0.186014E-03 0.0 %
exchange correlation : 0.663721E+00 0.132744E+00 2.3 %
local pseudopotentials : 0.109767E+00 0.219534E-01 0.4 %
non-local pseudopotentials : 0.184171E+00 0.368343E-01 0.6 %
structure factors : 0.503920E-02 0.100784E-02 0.0 %
phase factors : 0.410070E-04 0.820140E-05 0.0 %
masking and packing : 0.357043E+00 0.714086E-01 1.2 %
queue fft : 0.112091E+01 0.224183E+00 3.8 %
queue fft (serial) : 0.447760E+00 0.895521E-01 1.5 %
queue fft (message passing): 0.644820E+00 0.128964E+00 2.2 %
non-local psp FFM : 0.563319E-01 0.112664E-01 0.2 %
non-local psp FMF : 0.121096E+00 0.242192E-01 0.4 %
non-local psp FFM A : 0.328777E-02 0.657554E-03 0.0 %
non-local psp FFM B : 0.458982E-01 0.917964E-02 0.2 %
>>> JOB COMPLETED AT Thu Jul 15 13:22:05 2021 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 4140.5 date: Thu Jul 15 13:22:06 2021
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.6778167952E+02
== Timing ==
cputime in seconds
prologue : 0.223289E+02
main loop : 0.389467E+02
epilogue : 0.369241E+01
total : 0.649680E+02
cputime/step: 0.628172E+00 ( 62 evalulations, 28 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:23:14 2021 <<<
atom: 1 xyz: 1(-) wall time: 4208.5 date: Thu Jul 15 13:23:14 2021
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.6778167818E+02
== Timing ==
cputime in seconds
prologue : 0.223310E+02
main loop : 0.388603E+02
epilogue : 0.364814E+01
total : 0.648394E+02
cputime/step: 0.626779E+00 ( 62 evalulations, 28 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:24:22 2021 <<<
atom: 1 xyz: 2(+) wall time: 4276.2 date: Thu Jul 15 13:24:22 2021
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.6778168360E+02
== Timing ==
cputime in seconds
prologue : 0.223346E+02
main loop : 0.338403E+02
epilogue : 0.360230E+01
total : 0.597772E+02
cputime/step: 0.626672E+00 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:25:25 2021 <<<
atom: 1 xyz: 2(-) wall time: 4339.5 date: Thu Jul 15 13:25:25 2021
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.6778168278E+02
== Timing ==
cputime in seconds
prologue : 0.223224E+02
main loop : 0.326021E+02
epilogue : 0.376065E+01
total : 0.586852E+02
cputime/step: 0.626964E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:26:29 2021 <<<
atom: 1 xyz: 3(+) wall time: 4403.3 date: Thu Jul 15 13:26:29 2021
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.6778169068E+02
== Timing ==
cputime in seconds
prologue : 0.223312E+02
main loop : 0.325923E+02
epilogue : 0.362060E+01
total : 0.585441E+02
cputime/step: 0.626774E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:27:31 2021 <<<
atom: 1 xyz: 3(-) wall time: 4465.1 date: Thu Jul 15 13:27:31 2021
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.6778168823E+02
== Timing ==
cputime in seconds
prologue : 0.223362E+02
main loop : 0.325968E+02
epilogue : 0.368839E+01
total : 0.586214E+02
cputime/step: 0.626861E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:28:33 2021 <<<
atom: 2 xyz: 1(+) wall time: 4527.3 date: Thu Jul 15 13:28:33 2021
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.6778169864E+02
== Timing ==
cputime in seconds
prologue : 0.223402E+02
main loop : 0.313615E+02
epilogue : 0.374506E+01
total : 0.574467E+02
cputime/step: 0.627229E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:29:34 2021 <<<
atom: 2 xyz: 1(-) wall time: 4588.4 date: Thu Jul 15 13:29:34 2021
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.6778169714E+02
== Timing ==
cputime in seconds
prologue : 0.223262E+02
main loop : 0.313591E+02
epilogue : 0.363681E+01
total : 0.573221E+02
cputime/step: 0.627182E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:30:34 2021 <<<
atom: 2 xyz: 2(+) wall time: 4649.0 date: Thu Jul 15 13:30:34 2021
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.6778169686E+02
== Timing ==
cputime in seconds
prologue : 0.223200E+02
main loop : 0.312651E+02
epilogue : 0.369961E+01
total : 0.572847E+02
cputime/step: 0.625302E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:31:35 2021 <<<
atom: 2 xyz: 2(-) wall time: 4709.4 date: Thu Jul 15 13:31:35 2021
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.6778169865E+02
== Timing ==
cputime in seconds
prologue : 0.223155E+02
main loop : 0.313342E+02
epilogue : 0.371169E+01
total : 0.573614E+02
cputime/step: 0.626684E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:32:35 2021 <<<
atom: 2 xyz: 3(+) wall time: 4769.9 date: Thu Jul 15 13:32:35 2021
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.6778169696E+02
== Timing ==
cputime in seconds
prologue : 0.223274E+02
main loop : 0.326185E+02
epilogue : 0.367144E+01
total : 0.586174E+02
cputime/step: 0.627279E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:33:37 2021 <<<
atom: 2 xyz: 3(-) wall time: 4831.7 date: Thu Jul 15 13:33:37 2021
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.6778169616E+02
== Timing ==
cputime in seconds
prologue : 0.223242E+02
main loop : 0.325840E+02
epilogue : 0.427846E+01
total : 0.591867E+02
cputime/step: 0.626616E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:34:40 2021 <<<
atom: 3 xyz: 1(+) wall time: 4894.6 date: Thu Jul 15 13:34:40 2021
Fixed ion positions: 4 5 6
Total PSPW energy : -0.6778169841E+02
== Timing ==
cputime in seconds
prologue : 0.223356E+02
main loop : 0.300760E+02
epilogue : 0.373262E+01
total : 0.561443E+02
cputime/step: 0.626584E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:35:39 2021 <<<
atom: 3 xyz: 1(-) wall time: 4953.3 date: Thu Jul 15 13:35:39 2021
Fixed ion positions: 4 5 6
Total PSPW energy : -0.6778169810E+02
== Timing ==
cputime in seconds
prologue : 0.223353E+02
main loop : 0.300608E+02
epilogue : 0.463793E+01
total : 0.570340E+02
cputime/step: 0.626266E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:36:41 2021 <<<
atom: 3 xyz: 2(+) wall time: 5016.3 date: Thu Jul 15 13:36:42 2021
Fixed ion positions: 4 5 6
Total PSPW energy : -0.6778168795E+02
== Timing ==
cputime in seconds
prologue : 0.223304E+02
main loop : 0.300952E+02
epilogue : 0.435405E+01
total : 0.567796E+02
cputime/step: 0.626983E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:37:41 2021 <<<
atom: 3 xyz: 2(-) wall time: 5075.5 date: Thu Jul 15 13:37:41 2021
Fixed ion positions: 4 5 6
Total PSPW energy : -0.6778168666E+02
== Timing ==
cputime in seconds
prologue : 0.223421E+02
main loop : 0.301100E+02
epilogue : 0.379050E+01
total : 0.562426E+02
cputime/step: 0.627292E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:38:39 2021 <<<
atom: 3 xyz: 3(+) wall time: 5134.0 date: Thu Jul 15 13:38:39 2021
Fixed ion positions: 4 5 6
Total PSPW energy : -0.6778169697E+02
== Timing ==
cputime in seconds
prologue : 0.223241E+02
main loop : 0.300586E+02
epilogue : 0.367986E+01
total : 0.560625E+02
cputime/step: 0.626221E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:39:38 2021 <<<
atom: 3 xyz: 3(-) wall time: 5192.9 date: Thu Jul 15 13:39:38 2021
Fixed ion positions: 4 5 6
Total PSPW energy : -0.6778169903E+02
== Timing ==
cputime in seconds
prologue : 0.223448E+02
main loop : 0.300527E+02
epilogue : 0.372935E+01
total : 0.561268E+02
cputime/step: 0.626097E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:40:37 2021 <<<
atom: 4 xyz: 1(+) wall time: 5252.1 date: Thu Jul 15 13:40:38 2021
Fixed ion positions: 5 6
Total PSPW energy : -0.6778169767E+02
== Timing ==
cputime in seconds
prologue : 0.223181E+02
main loop : 0.313230E+02
epilogue : 0.373872E+01
total : 0.573798E+02
cputime/step: 0.626460E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:41:39 2021 <<<
atom: 4 xyz: 1(-) wall time: 5313.6 date: Thu Jul 15 13:41:39 2021
Fixed ion positions: 5 6
Total PSPW energy : -0.6778169810E+02
== Timing ==
cputime in seconds
prologue : 0.223255E+02
main loop : 0.313332E+02
epilogue : 0.380653E+01
total : 0.574652E+02
cputime/step: 0.626664E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:42:40 2021 <<<
atom: 4 xyz: 2(+) wall time: 5374.3 date: Thu Jul 15 13:42:40 2021
Fixed ion positions: 5 6
Total PSPW energy : -0.6778169654E+02
== Timing ==
cputime in seconds
prologue : 0.223242E+02
main loop : 0.338122E+02
epilogue : 0.364383E+01
total : 0.597802E+02
cputime/step: 0.626152E+00 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:43:44 2021 <<<
atom: 4 xyz: 2(-) wall time: 5438.4 date: Thu Jul 15 13:43:44 2021
Fixed ion positions: 5 6
Total PSPW energy : -0.6778169600E+02
== Timing ==
cputime in seconds
prologue : 0.223233E+02
main loop : 0.325406E+02
epilogue : 0.366764E+01
total : 0.585316E+02
cputime/step: 0.625781E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:44:46 2021 <<<
atom: 4 xyz: 3(+) wall time: 5500.1 date: Thu Jul 15 13:44:46 2021
Fixed ion positions: 5 6
Total PSPW energy : -0.6778169641E+02
== Timing ==
cputime in seconds
prologue : 0.223210E+02
main loop : 0.312882E+02
epilogue : 0.375460E+01
total : 0.573638E+02
cputime/step: 0.625764E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:45:46 2021 <<<
atom: 4 xyz: 3(-) wall time: 5560.7 date: Thu Jul 15 13:45:46 2021
Fixed ion positions: 5 6
Total PSPW energy : -0.6778169919E+02
== Timing ==
cputime in seconds
prologue : 0.223548E+02
main loop : 0.313358E+02
epilogue : 0.367647E+01
total : 0.573670E+02
cputime/step: 0.626715E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:46:47 2021 <<<
atom: 5 xyz: 1(+) wall time: 5622.0 date: Thu Jul 15 13:46:47 2021
Fixed ion positions: 6
Total PSPW energy : -0.6778168001E+02
== Timing ==
cputime in seconds
prologue : 0.223358E+02
main loop : 0.369139E+02
epilogue : 0.370085E+01
total : 0.629505E+02
cputime/step: 0.625659E+00 ( 59 evalulations, 26 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:47:53 2021 <<<
atom: 5 xyz: 1(-) wall time: 5688.0 date: Thu Jul 15 13:47:53 2021
Fixed ion positions: 6
Total PSPW energy : -0.6778168256E+02
== Timing ==
cputime in seconds
prologue : 0.223426E+02
main loop : 0.368967E+02
epilogue : 0.378856E+01
total : 0.630279E+02
cputime/step: 0.625368E+00 ( 59 evalulations, 26 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:49:01 2021 <<<
atom: 5 xyz: 2(+) wall time: 5755.7 date: Thu Jul 15 13:49:01 2021
Fixed ion positions: 6
Total PSPW energy : -0.6778168408E+02
== Timing ==
cputime in seconds
prologue : 0.223471E+02
main loop : 0.356535E+02
epilogue : 0.376755E+01
total : 0.617681E+02
cputime/step: 0.625499E+00 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:50:08 2021 <<<
atom: 5 xyz: 2(-) wall time: 5822.4 date: Thu Jul 15 13:50:08 2021
Fixed ion positions: 6
Total PSPW energy : -0.6778168010E+02
== Timing ==
cputime in seconds
prologue : 0.223497E+02
main loop : 0.356731E+02
epilogue : 0.363118E+01
total : 0.616540E+02
cputime/step: 0.625844E+00 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:51:13 2021 <<<
atom: 5 xyz: 3(+) wall time: 5887.4 date: Thu Jul 15 13:51:13 2021
Fixed ion positions: 6
Total PSPW energy : -0.6778169293E+02
== Timing ==
cputime in seconds
prologue : 0.223278E+02
main loop : 0.344368E+02
epilogue : 0.367661E+01
total : 0.604412E+02
cputime/step: 0.626123E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:52:16 2021 <<<
atom: 5 xyz: 3(-) wall time: 5950.9 date: Thu Jul 15 13:52:16 2021
Fixed ion positions: 6
Total PSPW energy : -0.6778168647E+02
== Timing ==
cputime in seconds
prologue : 0.223140E+02
main loop : 0.344435E+02
epilogue : 0.364026E+01
total : 0.603977E+02
cputime/step: 0.626245E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:53:20 2021 <<<
atom: 6 xyz: 1(+) wall time: 6015.1 date: Thu Jul 15 13:53:20 2021
Total PSPW energy : -0.6778169791E+02
== Timing ==
cputime in seconds
prologue : 0.223163E+02
main loop : 0.202657E+02
epilogue : 0.378945E+01
total : 0.463714E+02
cputime/step: 0.633303E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:54:10 2021 <<<
atom: 6 xyz: 1(-) wall time: 6064.7 date: Thu Jul 15 13:54:10 2021
Total PSPW energy : -0.6778169766E+02
== Timing ==
cputime in seconds
prologue : 0.223502E+02
main loop : 0.207930E+02
epilogue : 0.372815E+01
total : 0.468714E+02
cputime/step: 0.630092E+00 ( 33 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:55:01 2021 <<<
atom: 6 xyz: 2(+) wall time: 6115.5 date: Thu Jul 15 13:55:01 2021
Total PSPW energy : -0.6778169071E+02
== Timing ==
cputime in seconds
prologue : 0.223725E+02
main loop : 0.208741E+02
epilogue : 0.364387E+01
total : 0.468904E+02
cputime/step: 0.652315E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:55:51 2021 <<<
atom: 6 xyz: 2(-) wall time: 6165.6 date: Thu Jul 15 13:55:51 2021
Total PSPW energy : -0.6778168832E+02
== Timing ==
cputime in seconds
prologue : 0.223873E+02
main loop : 0.202619E+02
epilogue : 0.373191E+01
total : 0.463811E+02
cputime/step: 0.633186E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:56:40 2021 <<<
atom: 6 xyz: 3(+) wall time: 6215.0 date: Thu Jul 15 13:56:40 2021
Total PSPW energy : -0.6778169689E+02
== Timing ==
cputime in seconds
prologue : 0.223449E+02
main loop : 0.202190E+02
epilogue : 0.364630E+01
total : 0.462102E+02
cputime/step: 0.631843E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:57:30 2021 <<<
atom: 6 xyz: 3(-) wall time: 6264.4 date: Thu Jul 15 13:57:30 2021
Total PSPW energy : -0.6778169832E+02
== Timing ==
cputime in seconds
prologue : 0.223451E+02
main loop : 0.202289E+02
epilogue : 0.338580E+01
total : 0.459598E+02
cputime/step: 0.632154E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Jul 15 13:58:20 2021 <<<
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.3992 -0.2480 0.1560 -0.0225 0.0001 0.0236 0.0005 -0.0082
2 -0.2480 0.3124 -0.1367 0.0021 -0.0296 -0.0117 -0.0014 0.0039
3 0.1560 -0.1367 0.1871 0.0176 -0.0021 -0.0115 0.0009 -0.0082
4 -0.0225 0.0021 0.0176 0.0183 -0.0009 0.0111 -0.0002 0.0006
5 0.0001 -0.0296 -0.0021 -0.0009 0.0210 0.0028 -0.0001 -0.0043
6 0.0236 -0.0117 -0.0115 0.0111 0.0028 0.0450 -0.0007 -0.0006
7 0.0005 -0.0014 0.0009 -0.0002 -0.0001 -0.0007 0.0109 -0.0197
8 -0.0082 0.0039 -0.0082 0.0006 -0.0043 -0.0006 -0.0197 0.2299
9 0.0019 -0.0012 0.0012 -0.0004 -0.0007 -0.0016 0.0037 -0.0390
10 -0.0364 -0.0109 -0.0021 0.0016 -0.0052 -0.0023 0.0004 0.0016
11 -0.0221 0.0009 -0.0072 -0.0056 -0.0075 -0.0100 0.0006 -0.0080
12 0.0028 0.0004 -0.0283 -0.0038 -0.0123 -0.0078 -0.0003 0.0018
13 -0.3753 0.2599 -0.1719 -0.0014 0.0028 -0.0388 0.0049 0.0144
14 0.2663 -0.2840 0.1394 0.0055 0.0141 0.0179 0.0039 -0.0440
15 -0.1809 0.1490 -0.1585 -0.0311 0.0102 -0.0386 -0.0007 0.0124
16 -0.0031 0.0049 -0.0007 -0.0008 -0.0014 -0.0001 -0.0287 0.0154
17 0.0188 -0.0140 0.0179 -0.0031 0.0023 -0.0070 0.0151 -0.1955
18 -0.0025 0.0039 -0.0029 0.0007 -0.0026 -0.0006 -0.0027 0.0316
9 10 11 12 13 14 15 16
1 0.0019 -0.0364 -0.0221 0.0028 -0.3753 0.2663 -0.1809 -0.0031
2 -0.0012 -0.0109 0.0009 0.0004 0.2599 -0.2840 0.1490 0.0049
3 0.0012 -0.0021 -0.0072 -0.0283 -0.1719 0.1394 -0.1585 -0.0007
4 -0.0004 0.0016 -0.0056 -0.0038 -0.0014 0.0055 -0.0311 -0.0008
5 -0.0007 -0.0052 -0.0075 -0.0123 0.0028 0.0141 0.0102 -0.0014
6 -0.0016 -0.0023 -0.0100 -0.0078 -0.0388 0.0179 -0.0386 -0.0001
7 0.0037 0.0004 0.0006 -0.0003 0.0049 0.0039 -0.0007 -0.0287
8 -0.0390 0.0016 -0.0080 0.0018 0.0144 -0.0440 0.0124 0.0154
9 0.0161 -0.0004 0.0009 0.0003 -0.0023 0.0077 0.0043 -0.0027
10 -0.0004 0.0184 0.0025 0.0033 0.0187 0.0155 -0.0011 -0.0005
11 0.0009 0.0025 0.0507 -0.0009 0.0283 -0.0595 0.0134 -0.0011
12 0.0003 0.0033 -0.0009 0.0201 -0.0007 0.0107 0.0131 -0.0002
13 -0.0023 0.0187 0.0283 -0.0007 0.3502 -0.2765 0.2000 -0.0050
14 0.0077 0.0155 -0.0595 0.0107 -0.2765 0.3343 -0.1520 -0.0041
15 0.0043 -0.0011 0.0134 0.0131 0.2000 -0.1520 0.1818 0.0007
16 -0.0027 -0.0005 -0.0011 -0.0002 -0.0050 -0.0041 0.0007 0.0201
17 0.0309 -0.0009 0.0082 -0.0014 -0.0168 0.0069 -0.0126 -0.0155
18 -0.0329 -0.0001 -0.0012 -0.0004 0.0016 -0.0039 -0.0046 0.0032
17 18
1 0.0188 -0.0025
2 -0.0140 0.0039
3 0.0179 -0.0029
4 -0.0031 0.0007
5 0.0023 -0.0026
6 -0.0070 -0.0006
7 0.0151 -0.0027
8 -0.1955 0.0316
9 0.0309 -0.0329
10 -0.0009 -0.0001
11 0.0082 -0.0012
12 -0.0014 -0.0004
13 -0.0168 0.0016
14 0.0069 -0.0039
15 -0.0126 -0.0046
16 -0.0155 0.0032
17 0.1855 -0.0322
18 -0.0322 0.0238
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.6750 [ 3.2421]
d_dipole_x/ = -0.1729 [ -0.8307]
d_dipole_x/ = 0.7350 [ 3.5302]
d_dipole_x/ = -0.1315 [ -0.6318]
d_dipole_x/ = -0.0728 [ -0.3495]
d_dipole_x/ = -0.3504 [ -1.6828]
d_dipole_x/ = 0.0643 [ 0.3090]
d_dipole_x/ = 0.0755 [ 0.3628]
d_dipole_x/ = -0.0183 [ -0.0881]
d_dipole_x/ = -0.0428 [ -0.2058]
d_dipole_x/ = -0.0328 [ -0.1576]
d_dipole_x/ = -0.0410 [ -0.1971]
d_dipole_x/ = -0.5057 [ -2.4292]
d_dipole_x/ = 0.4125 [ 1.9811]
d_dipole_x/ = -0.3549 [ -1.7045]
d_dipole_x/ = 0.1232 [ 0.5919]
d_dipole_x/ = -0.2219 [ -1.0659]
d_dipole_x/ = 0.0345 [ 0.1659]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.7755 [ -3.7248]
d_dipole_y/ = 2.1981 [ 10.5577]
d_dipole_y/ = -0.1206 [ -0.5791]
d_dipole_y/ = -0.0432 [ -0.2074]
d_dipole_y/ = -0.2155 [ -1.0349]
d_dipole_y/ = -0.1538 [ -0.7389]
d_dipole_y/ = 0.0502 [ 0.2410]
d_dipole_y/ = -0.4761 [ -2.2866]
d_dipole_y/ = 0.0866 [ 0.4162]
d_dipole_y/ = -0.1295 [ -0.6220]
d_dipole_y/ = -1.1160 [ -5.3606]
d_dipole_y/ = -0.1158 [ -0.5564]
d_dipole_y/ = 0.9843 [ 4.7278]
d_dipole_y/ = -1.6978 [ -8.1550]
d_dipole_y/ = 0.5298 [ 2.5446]
d_dipole_y/ = -0.1301 [ -0.6247]
d_dipole_y/ = 1.3974 [ 6.7121]
d_dipole_y/ = -0.2153 [ -1.0340]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 1.1500 [ 5.5238]
d_dipole_z/ = 0.0339 [ 0.1628]
d_dipole_z/ = 1.5616 [ 7.5008]
d_dipole_z/ = -0.1968 [ -0.9452]
d_dipole_z/ = -0.1564 [ -0.7514]
d_dipole_z/ = -0.8246 [ -3.9609]
d_dipole_z/ = -0.0169 [ -0.0813]
d_dipole_z/ = 0.1106 [ 0.5314]
d_dipole_z/ = 0.0421 [ 0.2023]
d_dipole_z/ = -0.0571 [ -0.2742]
d_dipole_z/ = -0.2236 [ -1.0738]
d_dipole_z/ = -0.1563 [ -0.7506]
d_dipole_z/ = -0.7716 [ -3.7060]
d_dipole_z/ = 0.6010 [ 2.8865]
d_dipole_z/ = -0.7121 [ -3.4203]
d_dipole_z/ = 0.0308 [ 0.1478]
d_dipole_z/ = -0.3545 [ -1.7028]
d_dipole_z/ = 0.1578 [ 0.7581]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -5.8514769D-01 1.2371745D+00 2.9752197D-01 1.2000000D+01
Cl 2 -1.5645993D+00 5.6442077D-01 -3.3415024D+00 3.4968850D+01
Cl 3 1.2435977D+00 -5.7575203D+00 1.9064501D+00 3.4968850D+01
Cl 4 3.7148086D-02 4.9641735D+00 6.3677208D-01 3.4968850D+01
O 5 9.4791779D-01 -1.2100667D-01 1.2370028D+00 1.5994910D+01
H 6 1.0229410D+00 -3.2981650D+00 1.4572226D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.32699D+01
2 -2.06678D+01 2.60339D+01
3 1.29973D+01 -1.13918D+01 1.55905D+01
4 -1.10033D+00 1.03143D-01 8.59597D-01 5.23071D-01
5 2.50651D-03 -1.44674D+00 -1.00882D-01 -2.43712D-02 5.99501D-01
6 1.15374D+00 -5.69647D-01 -5.59559D-01 3.18760D-01 7.88381D-02 1.28735D+00
7 2.64271D-02 -6.97247D-02 4.40671D-02 -4.86911D-03 -3.09870D-03 -1.94031D-02 3.10380D-01
8 -4.00224D-01 1.89558D-01 -3.99190D-01 1.59495D-02 -1.21757D-01 -1.60456D-02 -5.62926D-01 6.57479D+00
9 9.33496D-02 -6.07404D-02 6.01188D-02 -1.28302D-02 -2.02579D-02 -4.55105D-02 1.05351D-01 -1.11537D+00 4.59266D-01
10 -1.77773D+00 -5.32794D-01 -1.00860D-01 4.50955D-02 -1.47609D-01 -6.64184D-02 1.22791D-02 4.60985D-02 -1.22832D-02 5.26941D-01
11 -1.07960D+00 4.52468D-02 -3.53237D-01 -1.58985D-01 -2.13245D-01 -2.86123D-01 1.64233D-02 -2.28761D-01 2.71518D-02 7.11603D-02
12 1.36057D-01 1.94363D-02 -1.38217D+00 -1.09063D-01 -3.51502D-01 -2.23931D-01 -8.15767D-03 5.06104D-02 8.63167D-03 9.37591D-02
13 -2.70897D+01 1.87608D+01 -1.24080D+01 -6.12978D-02 1.19078D-01 -1.64235D+00 2.08372D-01 6.08003D-01 -9.77437D-02 7.91829D-01
14 1.92202D+01 -2.04989D+01 1.00648D+01 2.34267D-01 5.97382D-01 7.56122D-01 1.63142D-01 -1.85967D+00 3.24899D-01 6.54854D-01
15 -1.30587D+01 1.07525D+01 -1.14399D+01 -1.31600D+00 4.31375D-01 -1.63352D+00 -2.77566D-02 5.22775D-01 1.80422D-01 -4.44200D-02
16 -8.97741D-01 1.41839D+00 -1.89015D-01 -1.34262D-01 -2.40610D-01 -8.46729D-03 -4.83358D+00 2.58851D+00 -4.62149D-01 -8.98403D-02
17 5.39505D+00 -4.01584D+00 5.15965D+00 -5.29274D-01 3.93182D-01 -1.17940D+00 2.54995D+00 -3.29352D+01 5.20488D+00 -1.47320D-01
18 -7.11578D-01 1.12828D+00 -8.41128D-01 1.14061D-01 -4.33277D-01 -9.60168D-02 -4.62224D-01 5.32531D+00 -5.54672D+00 -2.06517D-02
11 12 13 14 15 16 17 18
----- ----- ----- ----- -----
11 1.45110D+00
12 -2.65408D-02 5.75500D-01
13 1.19525D+00 -3.00765D-02 2.18920D+01
14 -2.51639D+00 4.54236D-01 -1.72847D+01 2.09016D+01
15 5.66687D-01 5.55299D-01 1.25032D+01 -9.50458D+00 1.13650D+01
16 -1.90540D-01 -4.03965D-02 -1.25259D+00 -1.01523D+00 1.72804D-01 1.99773D+01
17 1.38793D+00 -2.29810D-01 -4.17549D+00 1.71055D+00 -3.14602D+00 -1.53812D+01 1.84102D+02
18 -2.01651D-01 -7.10438D-02 4.06592D-01 -9.61919D-01 -1.14934D+00 3.17624D+00 -3.19103D+01 2.36037D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -180.83 -158.14 -154.65 -122.40 -80.94 -52.66
1 0.12108 0.00636 -0.00773 -0.07545 0.04278 0.02823
2 -0.05627 0.03628 -0.03397 -0.04535 -0.01693 0.04139
3 0.04319 0.00873 0.02889 0.00062 -0.09758 -0.01243
4 0.04558 0.00207 0.00194 -0.02370 0.00507 0.01684
5 -0.02189 0.02161 -0.00931 -0.00108 -0.01646 0.11910
6 0.04021 0.02443 0.01277 -0.02307 -0.09377 -0.03361
7 0.04710 0.03798 -0.12084 0.09286 -0.00610 -0.00327
8 -0.04150 0.06847 -0.04076 -0.04984 -0.00986 -0.01461
9 0.01282 0.12798 0.07880 0.04496 0.04055 -0.00364
10 0.03302 -0.00907 0.01572 0.00572 0.00867 0.09483
11 -0.03715 0.03631 -0.03340 -0.04950 -0.02506 0.01775
12 0.01998 0.00269 0.01567 0.01246 -0.08157 0.04425
13 0.13933 0.02250 -0.02652 -0.11368 0.05400 -0.00907
14 -0.04567 0.05368 -0.05195 -0.07704 -0.00876 -0.01179
15 0.02914 0.00859 0.03470 0.01632 -0.10453 -0.03181
16 0.12009 0.06441 -0.18478 0.07651 0.01084 -0.00455
17 -0.03490 0.08878 -0.04092 -0.05316 -0.01475 -0.02061
18 0.02547 0.20304 0.12062 0.05172 0.01004 -0.01231
7 8 9 10 11 12
Frequency 17.39 93.80 156.34 184.93 289.65 350.96
1 0.01507 -0.00533 0.01043 -0.00333 0.04075 0.02671
2 -0.01262 -0.01599 0.01815 0.01837 0.05050 -0.15009
3 -0.00183 -0.01596 0.01641 -0.01659 0.12444 0.02296
4 -0.11887 0.09361 -0.01141 -0.00491 -0.03727 -0.02347
5 0.02746 0.02928 0.03208 -0.09923 0.00401 0.01609
6 0.00875 -0.04858 0.02349 -0.04347 -0.09929 -0.03028
7 -0.00499 -0.00343 0.00818 0.00463 0.00127 -0.00517
8 -0.01728 -0.01569 -0.11178 -0.02680 -0.00295 0.05321
9 0.00606 0.00625 0.01483 0.01370 -0.00246 -0.00816
10 -0.04896 -0.10624 -0.03438 0.04775 -0.00987 -0.00850
11 -0.01970 0.00310 0.09053 0.08046 -0.02172 0.07609
12 0.06326 0.06812 -0.06059 0.07926 -0.00264 -0.01102
13 0.07753 0.00406 0.00707 -0.00508 0.03096 0.01170
14 -0.00286 -0.00663 0.02044 0.02203 0.05568 -0.14005
15 -0.08842 -0.01870 0.01864 -0.02912 0.13273 0.03928
16 0.01493 0.00098 0.01103 0.00077 0.00660 0.00804
17 -0.02216 -0.01773 -0.12182 -0.03533 -0.00005 0.04710
18 -0.01428 0.00031 0.01880 -0.00616 0.04796 -0.00036
13 14 15 16 17 18
Frequency 554.09 561.39 705.64 729.94 1635.98 2292.08
1 -0.16091 -0.09066 0.00177 0.00905 -0.15185 -0.01581
2 -0.05507 -0.16251 0.01311 0.03773 0.12759 0.01270
3 0.18360 -0.11470 0.01287 0.01787 -0.08108 -0.01196
4 0.02483 -0.00557 0.00231 -0.00041 -0.00026 0.00043
5 0.00224 0.01734 -0.00364 -0.00503 -0.00108 -0.00048
6 -0.00836 -0.00496 -0.00152 -0.00047 -0.00390 0.00077
7 -0.00100 -0.00785 0.01441 -0.03510 0.00044 -0.00261
8 0.00018 -0.01510 -0.00571 -0.00478 -0.00311 0.02898
9 0.00196 -0.00738 -0.03718 -0.01174 0.00073 -0.00533
10 0.01954 0.01913 -0.00056 -0.00336 0.00135 0.00019
11 0.00317 -0.00527 0.00164 0.00026 0.00430 -0.00103
12 -0.01722 0.01217 -0.00213 -0.00213 0.00044 0.00022
13 0.05659 0.04355 0.00462 -0.02656 0.11327 0.01100
14 0.02193 0.11602 -0.01492 -0.02755 -0.10023 -0.00790
15 -0.09259 0.07312 -0.02955 -0.01838 0.06695 0.00720
16 0.03169 0.15155 -0.33975 0.88642 -0.00705 0.08884
17 -0.01509 0.04230 0.13600 0.13773 0.09536 -0.95410
18 -0.05195 0.16372 0.88274 0.29568 -0.02346 0.18240
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -180.830 || 0.130 -0.038 0.139
2 -158.140 || 0.006 0.065 0.067
3 -154.650 || -0.118 0.013 0.110
4 -122.397 || 0.066 -0.091 -0.003
5 -80.941 || 0.031 -0.039 0.136
6 -52.664 || 0.051 -0.061 0.144
7 17.392 || -0.083 0.035 -0.140
8 93.803 || -0.019 -0.199 -0.042
9 156.341 || 0.130 -1.001 0.170
10 184.933 || 0.121 -0.594 0.178
11 289.646 || 0.545 0.492 1.247
12 350.963 || -0.055 -0.601 -0.280
13 554.088 || 0.258 -0.323 0.653
14 561.385 || -0.500 -1.820 -1.395
15 705.636 || -0.141 0.403 0.532
16 729.937 || 0.522 0.477 0.399
17 1635.976 || -1.577 4.139 -2.536
18 2292.083 || 0.950 -6.377 1.525
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -180.830 || 0.001635 0.038 1.594 0.083
2 -158.140 || 0.000378 0.009 0.368 0.019
3 -154.650 || 0.001137 0.026 1.109 0.058
4 -122.397 || 0.000551 0.013 0.537 0.028
5 -80.941 || 0.000915 0.021 0.892 0.047
6 -52.664 || 0.001173 0.027 1.143 0.060
7 17.392 || 0.001201 0.028 1.171 0.061
8 93.803 || 0.001801 0.042 1.756 0.092
9 156.341 || 0.045432 1.048 44.289 2.319
10 184.933 || 0.017324 0.400 16.888 0.884
11 289.646 || 0.090832 2.096 88.547 4.636
12 350.963 || 0.019170 0.442 18.688 0.978
13 554.088 || 0.025925 0.598 25.273 1.323
14 561.385 || 0.238767 5.509 232.762 12.186
15 705.636 || 0.020163 0.465 19.656 1.029
16 729.937 || 0.028537 0.658 27.819 1.456
17 1635.976 || 1.129126 26.050 1100.728 57.626
18 2292.083 || 1.902872 43.901 1855.014 97.115
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.8286D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.43771D+01
2 -2.07796D+01 2.61078D+01
3 1.29041D+01 -1.14212D+01 1.58410D+01
4 -7.76400D-01 9.40752D-02 1.06778D+00 5.14709D-01
5 1.05535D-01 -1.36474D+00 1.08651D-02 8.56569D-03 5.50889D-01
6 1.12248D+00 -5.23178D-01 -4.96380D-01 4.73607D-01 1.61553D-01 1.28313D+00
7 6.95574D-02 -5.58863D-02 -1.80955D-02 1.64925D-02 -8.77608D-03 1.78637D-02 3.82553D-01
8 -5.01627D-01 2.81112D-01 -4.23963D-01 1.26917D-02 -6.43425D-02 4.74441D-02 -5.70539D-01 6.65842D+00
9 8.29953D-02 -1.84357D-01 5.94778D-02 3.17874D-03 3.92013D-02 1.74170D-02 8.98033D-02 -1.11521D+00 5.54666D-01
10 -1.39686D+00 -6.42974D-01 -1.71140D-01 4.55778D-02 -6.84595D-02 -1.40316D-01 2.01870D-02 4.56701D-02 -2.47861D-02 3.13785D-01
11 -1.15157D+00 1.16045D-01 -3.42571D-01 -5.33570D-02 -1.61041D-01 -2.59106D-01 3.61558D-02 -1.48095D-01 3.05322D-02 -7.22461D-03
12 9.58341D-02 1.40183D-01 -1.15391D+00 -2.13498D-01 -3.68654D-01 -9.33352D-02 -9.68876D-03 1.02887D-01 2.33978D-02 1.52249D-01
13 -2.66482D+01 1.85815D+01 -1.23603D+01 -1.47481D-01 9.36316D-02 -1.53854D+00 2.00831D-01 5.12218D-01 -1.18665D-02 8.18735D-01
14 1.90170D+01 -2.01706D+01 9.77058D+00 2.68974D-03 6.72234D-01 7.56454D-01 1.54067D-01 -1.58734D+00 2.84250D-01 6.49559D-01
15 -1.28957D+01 1.05181D+01 -1.12374D+01 -1.37305D+00 3.61208D-01 -1.45293D+00 2.38066D-02 3.80311D-01 1.46253D-01 1.73495D-01
16 -6.97353D-02 1.23990D+00 -4.61332D-01 -1.30881D-01 -3.32677D-01 1.87523D-01 -3.50956D+00 2.70730D+00 -6.40816D-01 -6.77346D-01
17 5.05920D+00 -4.03318D+00 4.93743D+00 -1.46253D-01 1.13793D-01 -9.13113D-01 2.77852D+00 -3.26160D+01 5.66208D+00 -1.92258D-01
18 -8.18781D-01 8.50212D-01 -5.23147D-01 2.34565D-01 -4.87470D-01 3.89998D-01 -6.09535D-01 5.63143D+00 -4.29552D+00 -2.49221D-02
11 12 13 14 15 16 17 18
----- ----- ----- ----- -----
11 1.51670D+00
12 7.47177D-02 4.88430D-01
13 1.07479D+00 2.25418D-02 2.20077D+01
14 -2.28026D+00 2.11718D-01 -1.74299D+01 2.14664D+01
15 5.07907D-01 5.00481D-01 1.27691D+01 -1.00025D+01 1.11958D+01
16 -1.64213D-01 -2.63256D-03 -8.58432D-01 -9.32813D-01 5.54296D-01 2.90941D+01
17 1.57059D+00 -2.01797D-01 -4.58043D+00 2.90549D+00 -3.80585D+00 -1.35826D+01 1.84543D+02
18 6.49576D-02 -4.77215D-01 7.81054D-01 -1.24411D+00 -1.07707D+00 2.06928D+00 -2.86603D+01 3.19123D+01
center of mass
--------------
x = -0.00563812 y = 0.01180910 z = -0.02307758
moments of inertia (a.u.)
------------------
2620.938437783715 288.723627474498 -284.705429978002
288.723627474498 718.593675350498 342.030953343790
-284.705429978002 342.030953343790 2220.870480708326
Rotational Constants
--------------------
A= 0.102741 cm-1 ( 0.147818 K)
B= 0.027362 cm-1 ( 0.039367 K)
C= 0.021699 cm-1 ( 0.031220 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 11.075 kcal/mol ( 0.017649 au)
Thermal correction to Energy = 14.421 kcal/mol ( 0.022981 au)
Thermal correction to Enthalpy = 15.013 kcal/mol ( 0.023925 au)
Total Entropy = 79.095 cal/mol-K
- Translational = 40.570 cal/mol-K (mol. weight = 133.9093)
- Rotational = 29.647 cal/mol-K (symmetry # = 1)
- Vibrational = 8.878 cal/mol-K
Cv (constant volume heat capacity) = 16.361 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 10.402 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -104.72 -33.82 -0.00 -0.00 0.00 0.00
1 -0.07276 0.06605 -0.01832 -0.04019 -0.01393 -0.02437
2 0.00693 -0.01758 -0.07746 0.02319 -0.03325 0.00447
3 -0.02709 -0.04282 0.02368 0.05509 -0.01179 0.03707
4 -0.02531 -0.02475 0.00660 0.02064 -0.00568 -0.15020
5 0.06338 0.04214 -0.05646 0.05632 -0.05956 -0.00408
6 -0.05282 -0.04096 0.01309 0.03259 -0.00915 0.07251
7 0.06086 -0.01710 -0.04123 0.00201 0.12558 -0.00015
8 -0.02711 -0.01415 -0.08902 0.02177 0.00578 0.00224
9 0.05545 0.06475 -0.00054 0.00094 -0.00068 -0.00016
10 0.04743 -0.03797 -0.01466 -0.08059 -0.08664 0.00314
11 -0.01623 -0.01834 -0.08029 0.02514 -0.02038 0.00298
12 0.01278 0.04525 0.04800 0.10783 -0.01989 0.00296
13 -0.12893 0.12407 -0.02725 -0.04138 0.01401 0.00152
14 -0.04679 -0.00664 -0.08497 0.02677 -0.00133 0.00116
15 -0.01658 -0.12084 0.02740 0.06220 -0.01124 -0.00995
16 0.03338 0.01389 -0.03401 -0.01457 0.07669 -0.00473
17 -0.03512 -0.02019 -0.08627 0.02492 0.00057 0.00161
18 0.05122 0.03256 0.01099 0.02630 -0.00516 -0.00134
7 8 9 10 11 12
P.Frequency 0.00 0.00 156.93 183.69 283.40 360.76
1 -0.02246 0.07321 0.01516 -0.02004 0.05062 0.03861
2 0.00594 -0.00334 0.01553 0.02411 0.05740 -0.15550
3 0.01506 0.05476 0.01242 -0.02297 0.12003 0.04342
4 0.00972 0.03369 0.00695 -0.01905 -0.04108 -0.01716
5 -0.04929 -0.00373 0.02178 -0.09728 0.00350 0.01420
6 0.01661 0.06547 0.01836 -0.05411 -0.09224 -0.03348
7 -0.03862 0.07167 0.00963 -0.00058 0.00205 -0.00229
8 0.02999 -0.00681 -0.12451 -0.00264 -0.01808 0.03851
9 0.13799 0.04144 0.01085 -0.00311 -0.00203 -0.00159
10 -0.02449 0.08645 -0.02774 0.03516 0.00059 -0.00428
11 0.01095 -0.00469 0.09314 0.07812 -0.03366 0.06622
12 -0.03624 0.04529 -0.03942 0.08225 -0.00520 -0.00698
13 -0.03118 0.07942 0.01211 -0.01883 0.04565 0.02281
14 0.01986 -0.00658 0.01777 0.03014 0.06323 -0.14544
15 0.04940 0.03995 0.01189 -0.03687 0.12450 0.05979
16 -0.03398 0.07342 0.01457 -0.00111 0.00648 0.00172
17 0.02320 -0.00660 -0.13428 -0.00921 -0.01317 0.03295
18 0.09852 0.04174 0.01749 -0.00967 0.04636 -0.00670
13 14 15 16 17 18
P.Frequency 557.72 567.72 848.52 868.97 1634.91 2288.23
1 0.16065 -0.10429 0.00096 0.01004 -0.15281 -0.01587
2 0.03944 -0.16961 0.01206 0.01352 0.12706 0.01311
3 -0.19435 -0.10457 0.00997 -0.00300 -0.08062 -0.01190
4 -0.02425 -0.00807 0.00198 -0.00153 -0.00052 0.00011
5 -0.00123 0.01627 -0.00402 -0.00158 -0.00130 -0.00027
6 0.00801 -0.00365 0.00185 0.00053 -0.00370 0.00065
7 0.00258 -0.00152 -0.00561 -0.01863 0.00054 -0.00271
8 -0.00235 -0.01021 -0.00141 -0.00004 -0.00361 0.02888
9 -0.00116 0.00023 -0.01971 0.00406 0.00081 -0.00552
10 -0.01236 0.02007 -0.00203 -0.00470 0.00109 0.00018
11 -0.00354 -0.00424 0.00257 -0.00078 0.00418 -0.00112
12 0.01512 0.00702 -0.00361 0.00085 0.00065 0.00016
13 -0.04332 0.05034 -0.00330 -0.01316 0.11281 0.01200
14 -0.01489 0.12213 -0.01490 -0.00725 -0.10014 -0.00974
15 0.09448 0.06568 -0.01935 0.00632 0.06680 0.00831
16 -0.04442 0.07927 0.23688 0.95161 -0.00925 0.08264
17 0.01368 0.01819 0.19210 0.03749 0.10167 -0.95572
18 0.05211 0.07768 0.93294 -0.25290 -0.02268 0.17340
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -104.716 || 0.054 -0.091 0.071
2 -33.820 || 0.060 -0.108 0.193
3 -0.000 || -0.032 -0.045 -0.029
4 -0.000 || -0.026 -0.024 -0.077
5 0.000 || 0.073 -0.022 -0.042
6 0.000 || 0.032 0.061 0.024
7 0.000 || -0.042 0.022 0.055
8 0.000 || 0.077 0.003 0.076
9 156.927 || 0.133 -1.092 0.166
10 183.695 || 0.110 -0.474 0.160
11 283.398 || 0.548 0.522 1.267
12 360.757 || -0.006 -0.562 -0.162
13 557.723 || -0.313 0.177 -0.774
14 567.717 || -0.522 -1.923 -1.409
15 848.523 || 0.127 0.337 0.523
16 868.972 || 0.494 0.044 -0.069
17 1634.907 || -1.585 4.178 -2.546
18 2288.234 || 0.939 -6.348 1.508
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -104.716 || 0.000708 0.016 0.690 0.036
2 -33.820 || 0.002277 0.053 2.220 0.116
3 -0.000 || 0.000170 0.004 0.166 0.009
4 -0.000 || 0.000311 0.007 0.303 0.016
5 0.000 || 0.000328 0.008 0.320 0.017
6 0.000 || 0.000232 0.005 0.226 0.012
7 0.000 || 0.000229 0.005 0.223 0.012
8 0.000 || 0.000508 0.012 0.495 0.026
9 156.927 || 0.053634 1.237 52.285 2.737
10 183.695 || 0.011397 0.263 11.111 0.582
11 283.398 || 0.094358 2.177 91.985 4.816
12 360.757 || 0.014821 0.342 14.448 0.756
13 557.723 || 0.031565 0.728 30.771 1.611
14 567.717 || 0.258158 5.956 251.666 13.175
15 848.523 || 0.017466 0.403 17.027 0.891
16 868.972 || 0.010883 0.251 10.609 0.555
17 1634.907 || 1.146693 26.455 1117.853 58.522
18 2288.234 || 1.883200 43.447 1835.836 96.111
----------------------------------------------------------------------------
===============================================================================
Negative Nuclear Hessian Mode 1 Eigenvalue = -104.72 cm**(-1)
-------------------------------------------------------------------------------
Raw step length: 0.116 angstroms ; The Raw step for this mode is:
1 C 6.0000 0.03850095 -0.00366703 0.01433458
2 Cl 17.0000 0.01339455 -0.03353839 0.02795361
3 Cl 17.0000 -0.03220753 0.01434608 -0.02934088
4 Cl 17.0000 -0.02509782 0.00858920 -0.00676456
5 O 8.0000 0.06822813 0.02476108 0.00877537
6 H 1.0000 -0.01766530 0.01858624 -0.02710401
Geometry after 100.0% step for mode 1; Step length = 0.116 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.129
1 C 6.0000 -0.27114590 0.65101758 0.17177644
2 Cl 17.0000 -0.81455581 0.26514024 -1.74029343
3 Cl 17.0000 0.62587609 -3.03240267 0.97950916
4 Cl 17.0000 -0.00543990 2.63551685 0.33020074
5 O 8.0000 0.56984466 -0.03927290 0.66336910
6 H 1.0000 0.52365182 -1.72672765 0.74402503
Geometry after -100.0% step for mode 1; Step length = 0.116 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.129
1 C 6.0000 -0.34814779 0.65835165 0.14310728
2 Cl 17.0000 -0.84134490 0.33221701 -1.79620066
3 Cl 17.0000 0.69029116 -3.06109484 1.03819092
4 Cl 17.0000 0.04475574 2.61833846 0.34372986
5 O 8.0000 0.43338840 -0.08879506 0.64581835
6 H 1.0000 0.55898243 -1.76390013 0.79823304
Geometry after 50.0% step for mode 1; Step length = 0.058 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.064
1 C 6.0000 -0.29039637 0.65285110 0.16460915
2 Cl 17.0000 -0.82125309 0.28190944 -1.75427024
3 Cl 17.0000 0.64197986 -3.03957571 0.99417960
4 Cl 17.0000 0.00710901 2.63122225 0.33358302
5 O 8.0000 0.53573059 -0.05165344 0.65898141
6 H 1.0000 0.53248448 -1.73602077 0.75757703
Geometry after -50.0% step for mode 1; Step length = 0.058 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.064
1 C 6.0000 -0.32889732 0.65651813 0.15027457
2 Cl 17.0000 -0.83464763 0.31544782 -1.78222385
3 Cl 17.0000 0.67418739 -3.05392179 1.02352048
4 Cl 17.0000 0.03220683 2.62263306 0.34034758
5 O 8.0000 0.46750246 -0.07641452 0.65020603
6 H 1.0000 0.55014978 -1.75460701 0.78468104
Geometry after 155.1% step for mode 1; Step length = 0.179 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 -0.24992419 0.64899631 0.17967765
2 Cl 17.0000 -0.80717275 0.24665389 -1.72488541
3 Cl 17.0000 0.60812331 -3.02449512 0.96333647
4 Cl 17.0000 -0.01927381 2.64025121 0.32647211
5 O 8.0000 0.60745198 -0.02562460 0.66820608
6 H 1.0000 0.51391471 -1.71648292 0.72908531
Geometry after -155.1% step for mode 1; Step length = 0.179 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 -0.36936950 0.66037292 0.13520607
2 Cl 17.0000 -0.84872797 0.35070336 -1.81160868
3 Cl 17.0000 0.70804394 -3.06900239 1.05436361
4 Cl 17.0000 0.05858966 2.61360410 0.34745848
5 O 8.0000 0.39578108 -0.10244336 0.64098136
6 H 1.0000 0.56871954 -1.77414486 0.81317276
Geometry after 77.6% step for mode 1; Step length = 0.090 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 -0.27978552 0.65184046 0.16855976
2 Cl 17.0000 -0.81756155 0.27266626 -1.74656623
3 Cl 17.0000 0.63310347 -3.03562194 0.98609326
4 Cl 17.0000 0.00019205 2.63358943 0.33171871
5 O 8.0000 0.55453425 -0.04482929 0.66139990
6 H 1.0000 0.52761592 -1.73089841 0.75010717
Geometry after -77.6% step for mode 1; Step length = 0.090 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 -0.33950817 0.65752877 0.14632396
2 Cl 17.0000 -0.83833917 0.32469100 -1.78992786
3 Cl 17.0000 0.68306379 -3.05787557 1.03160683
4 Cl 17.0000 0.03912379 2.62026588 0.34221189
5 O 8.0000 0.44869880 -0.08323867 0.64778754
6 H 1.0000 0.55501834 -1.75972938 0.79215090
===============================================================================
Negative Nuclear Hessian Mode 2 Eigenvalue = -33.82 cm**(-1)
-------------------------------------------------------------------------------
Raw step length: 0.119 angstroms ; The Raw step for this mode is:
1 C 6.0000 -0.03495254 0.00930477 0.02266051
2 Cl 17.0000 0.01309707 -0.02230062 0.02167686
3 Cl 17.0000 0.00904785 0.00749032 -0.03426209
4 Cl 17.0000 0.02009272 0.00970277 -0.02394290
5 O 8.0000 -0.06565607 0.00351244 0.06394442
6 H 1.0000 -0.00735086 0.01068216 -0.01722995
Geometry after 100.0% step for mode 2; Step length = 0.119 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.124
1 C 6.0000 -0.34459939 0.66398939 0.18010237
2 Cl 17.0000 -0.81485329 0.27637801 -1.74657019
3 Cl 17.0000 0.66713148 -3.03925843 0.97458795
4 Cl 17.0000 0.03975064 2.63663043 0.31302240
5 O 8.0000 0.43596046 -0.06052154 0.71853814
6 H 1.0000 0.53396627 -1.73463173 0.75389909
Geometry after -100.0% step for mode 2; Step length = 0.119 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.124
1 C 6.0000 -0.27469431 0.64537984 0.13478135
2 Cl 17.0000 -0.84104743 0.32097925 -1.78992391
3 Cl 17.0000 0.64903578 -3.05423908 1.04311213
4 Cl 17.0000 -0.00043480 2.61722488 0.36090819
5 O 8.0000 0.56727260 -0.06754642 0.59064930
6 H 1.0000 0.54866798 -1.75599605 0.78835898
Geometry after 50.0% step for mode 2; Step length = 0.060 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.062
1 C 6.0000 -0.32712312 0.65933700 0.16877211
2 Cl 17.0000 -0.82140182 0.28752832 -1.75740862
3 Cl 17.0000 0.66260755 -3.04300359 0.99171900
4 Cl 17.0000 0.02970428 2.63177904 0.32499385
5 O 8.0000 0.46878849 -0.06227776 0.68656593
6 H 1.0000 0.53764170 -1.73997281 0.76251406
Geometry after -50.0% step for mode 2; Step length = 0.060 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.062
1 C 6.0000 -0.29217058 0.65003223 0.14611160
2 Cl 17.0000 -0.83449890 0.30982894 -1.77908548
3 Cl 17.0000 0.65355970 -3.05049392 1.02598109
4 Cl 17.0000 0.00961156 2.62207627 0.34893675
5 O 8.0000 0.53444456 -0.06579020 0.62262151
6 H 1.0000 0.54499256 -1.75065497 0.77974401
Geometry after 161.2% step for mode 2; Step length = 0.192 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 -0.36598920 0.66968360 0.19396986
2 Cl 17.0000 -0.80683830 0.26273075 -1.73330465
3 Cl 17.0000 0.67266847 -3.03467459 0.95362066
4 Cl 17.0000 0.05204673 2.64256821 0.29837013
5 O 8.0000 0.39578108 -0.05837203 0.75767005
6 H 1.0000 0.52946779 -1.72809460 0.74335492
Geometry after -161.2% step for mode 2; Step length = 0.192 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 -0.25330449 0.63968562 0.12091385
2 Cl 17.0000 -0.84906242 0.33462651 -1.80318944
3 Cl 17.0000 0.64349879 -3.05882291 1.06407942
4 Cl 17.0000 -0.01273089 2.61128710 0.37556047
5 O 8.0000 0.60745198 -0.06969592 0.55151740
6 H 1.0000 0.55316647 -1.76253319 0.79890315
Geometry after 80.6% step for mode 2; Step length = 0.096 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 -0.33781803 0.66218411 0.17570586
2 Cl 17.0000 -0.81739433 0.28070469 -1.75077585
3 Cl 17.0000 0.66537605 -3.04071167 0.98123535
4 Cl 17.0000 0.03585233 2.63474793 0.31766771
5 O 8.0000 0.44869880 -0.06120301 0.70613189
6 H 1.0000 0.53539246 -1.73670424 0.75724198
Geometry after -80.6% step for mode 2; Step length = 0.096 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 -0.28147567 0.64718512 0.13917786
2 Cl 17.0000 -0.83850639 0.31665257 -1.78571824
3 Cl 17.0000 0.65079121 -3.05278583 1.03646473
4 Cl 17.0000 0.00346352 2.61910738 0.35626288
5 O 8.0000 0.55453425 -0.06686495 0.60305556
6 H 1.0000 0.54724180 -1.75392354 0.78501609
vib:animation F
Task times cpu: 1992.3s wall: 2206.9s
NWChem Input Module
-------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 13:58:23 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 O : 1 H : 1
number of electrons: spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
number of orbitals : spin up= 17 ( 17 per task) down= 16 ( 16 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 15 13:58:46 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6778169867E+02 -0.14501E-07 0.28975E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 15 13:58:48 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 17.00000 down= 16.00000 (real space)
total energy : -0.6778169867E+02 ( -0.11297E+02/ion)
total orbital energy: -0.9627284740E+01 ( -0.29174E+00/electron)
hartree energy : 0.1400809305E+03 ( 0.42449E+01/electron)
exc-corr energy : -0.1493430623E+02 ( -0.45255E+00/electron)
ion-ion energy : 0.7805885552E+02 ( 0.13010E+02/ion)
kinetic (planewave) : 0.3188365526E+02 ( 0.96617E+00/electron)
V_local (planewave) : -0.3124577518E+03 ( -0.94684E+01/electron)
V_nl (planewave) : 0.9586918046E+01 ( 0.29051E+00/electron)
V_Coul (planewave) : 0.2801618610E+03 ( 0.84898E+01/electron)
V_xc. (planewave) : -0.1880196728E+02 ( -0.56976E+00/electron)
Virial Coefficient : -0.1301950472E+01
orbital energies:
-0.1335200E-01 ( -0.363eV)
-0.9253529E-01 ( -2.518eV) -0.8929478E-01 ( -2.430eV)
-0.1028407E+00 ( -2.798eV) -0.9971543E-01 ( -2.713eV)
-0.1120020E+00 ( -3.048eV) -0.1082518E+00 ( -2.946eV)
-0.1216800E+00 ( -3.311eV) -0.1130307E+00 ( -3.076eV)
-0.1227452E+00 ( -3.340eV) -0.1174478E+00 ( -3.196eV)
-0.1513420E+00 ( -4.118eV) -0.1512995E+00 ( -4.117eV)
-0.1517291E+00 ( -4.129eV) -0.1516311E+00 ( -4.126eV)
-0.2291199E+00 ( -6.235eV) -0.2093386E+00 ( -5.696eV)
-0.2476849E+00 ( -6.740eV) -0.2386628E+00 ( -6.494eV)
-0.2558653E+00 ( -6.963eV) -0.2472325E+00 ( -6.728eV)
-0.2882046E+00 ( -7.843eV) -0.2796033E+00 ( -7.608eV)
-0.3633965E+00 ( -9.889eV) -0.3555865E+00 ( -9.676eV)
-0.5600376E+00 ( -15.240eV) -0.5517876E+00 ( -15.015eV)
-0.5792741E+00 ( -15.763eV) -0.5703419E+00 ( -15.520eV)
-0.6258073E+00 ( -17.029eV) -0.6258365E+00 ( -17.030eV)
-0.8529209E+00 ( -23.209eV) -0.8476866E+00 ( -23.067eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-123854.emovecs
- spin, nalpha, nbeta: 2 8 8
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.emovecs
orbital 1 current e= 0.594E-01 (error=0.249E-05) iterations 121( 97 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e= 0.594E-01 (error=0.949E-07) iterations 38( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.921E-01 (error=0.428E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.912E-01 (error=0.768E-06) iterations 121( 15 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.918E-01 (error=0.835E-05) iterations 121( 111 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.911E-01 (error=0.103E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.911E-01 (error=0.152E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.911E-01 (error=0.950E-07) iterations 45( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.977E-01 (error=0.834E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.929E-01 (error=0.751E-05) iterations 121( 79 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.948E-01 (error=0.237E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.927E-01 (error=0.255E-05) iterations 121( 64 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.926E-01 (error=0.997E-07) iterations 77( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.100E+00 (error=0.769E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.969E-01 (error=0.240E-05) iterations 121( 89 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.971E-01 (error=0.210E-04) iterations 121( 118 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.968E-01 (error=0.588E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.967E-01 (error=0.986E-07) iterations 77( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.102E+00 (error=0.315E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.100E+00 (error=0.595E-05) iterations 121( 38 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.102E+00 (error=0.168E-04) iterations 121( 69 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.999E-01 (error=0.580E-05) iterations 121( 38 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.998E-01 (error=0.183E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.998E-01 (error=0.987E-07) iterations 6( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.999E-01 (error=0.137E-04) iterations 121( 83 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.996E-01 (error=0.104E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.102E+00 (error=0.281E-05) iterations 121( 69 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.102E+00 (error=0.249E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.102E+00 (error=0.948E-07) iterations 7( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.101E+00 (error=0.537E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.996E-01 (error=0.452E-06) iterations 121( 16 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.105E+00 (error=0.238E-04) iterations 121( 116 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.103E+00 (error=0.146E-04) iterations 121( 55 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.100E+00 (error=0.108E-04) iterations 121( 72 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.996E-01 (error=0.845E-07) iterations 119( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.105E+00 (error=0.533E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.103E+00 (error=0.627E-05) iterations 121( 21 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.105E+00 (error=0.231E-04) iterations 121( 113 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.104E+00 (error=0.736E-05) iterations 121( 29 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.103E+00 (error=0.268E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.103E+00 (error=0.862E-07) iterations 113( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 9 current e= 0.335E-01 (error=0.123E-05) iterations 121( 97 preconditioned, Ep,Sp= 20.0 200.0)
orbital 9 current e= 0.335E-01 (error=0.967E-07) iterations 31( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e= 0.638E-01 (error=0.460E-06) iterations 121( 86 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e= 0.638E-01 (error=0.935E-07) iterations 22( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e= 0.955E-01 (error=0.352E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e= 0.944E-01 (error=0.459E-06) iterations 121( 20 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e= 0.948E-01 (error=0.785E-05) iterations 121( 104 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e= 0.944E-01 (error=0.360E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e= 0.944E-01 (error=0.992E-07) iterations 14( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.106E+00 (error=0.438E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.101E+00 (error=0.126E-04) iterations 121( 102 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.100E+00 (error=0.900E-05) iterations 121( 113 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.100E+00 (error=0.643E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.100E+00 (error=0.970E-07) iterations 64( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.103E+00 (error=0.195E-04) iterations 121( 119 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.103E+00 (error=0.802E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.104E+00 (error=0.385E-04) iterations 121( 103 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.103E+00 (error=0.266E-05) iterations 121( 4 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.103E+00 (error=0.541E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.103E+00 (error=0.995E-07) iterations 88( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.109E+00 (error=0.116E-04) iterations 121( 93 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.104E+00 (error=0.177E-04) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.107E+00 (error=0.248E-04) iterations 121( 80 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.104E+00 (error=0.962E-05) iterations 121( 45 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.103E+00 (error=0.108E-04) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.103E+00 (error=0.107E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.103E+00 (error=0.301E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.107E+00 (error=0.818E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.104E+00 (error=0.793E-06) iterations 121( 64 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.107E+00 (error=0.214E-04) iterations 121( 78 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.105E+00 (error=0.852E-05) iterations 121( 32 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.104E+00 (error=0.128E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.104E+00 (error=0.927E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.107E+00 (error=0.314E-05) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.107E+00 (error=0.124E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.107E+00 (error=0.743E-05) iterations 121( 71 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.107E+00 (error=0.124E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.107E+00 (error=0.628E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.1032165E+00 ( 2.809eV) 0.1071524E+00 ( 2.916eV)
0.1023415E+00 ( 2.785eV) 0.1043798E+00 ( 2.840eV)
0.9975523E-01 ( 2.714eV) 0.1028316E+00 ( 2.798eV)
0.9955129E-01 ( 2.709eV) 0.1026733E+00 ( 2.794eV)
0.9673938E-01 ( 2.632eV) 0.9995941E-01 ( 2.720eV)
0.9262688E-01 ( 2.521eV) 0.9435552E-01 ( 2.568eV)
0.9105485E-01 ( 2.478eV) 0.6378044E-01 ( 1.736eV)
0.5941494E-01 ( 1.617eV) 0.3346260E-01 ( 0.911eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.emovecs
Total PSPW energy : -0.6778169867E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75378320725874914
== Center of Charge ==
spin up ( 0.0380, 0.0558, 0.1093 )
spin down ( 0.0988, -0.0598, 0.1395 )
total ( 0.0675, -0.0002, 0.1239 )
ionic ( 0.0745, -0.0212, 0.1400 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.1587, -0.6832, 0.3795 ) au
|mu| = 0.7975 au, 2.0268 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
== Timing ==
cputime in seconds
prologue : 0.223393E+02
main loop : 0.240598E+03
epilogue : 0.400891E+01
total : 0.266946E+03
cputime/step: 0.481195E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.266980E+03 0.533961E+02 100.0 %
i/o time : 0.681544E+01 0.136309E+01 2.6 %
FFTs : 0.114690E+03 0.229379E+02 43.0 %
dot products : 0.263489E+02 0.526977E+01 9.9 %
geodesic : 0.128505E+00 0.257010E-01 0.0 %
ffm_dgemm : 0.171518E-01 0.343037E-02 0.0 %
fmf_dgemm : 0.127695E+00 0.255390E-01 0.0 %
mmm_dgemm : 0.247955E-03 0.495911E-04 0.0 %
m_diagonalize : 0.147605E-02 0.295210E-03 0.0 %
exchange correlation : 0.784294E+00 0.156859E+00 0.3 %
local pseudopotentials : 0.108367E+00 0.216734E-01 0.0 %
non-local pseudopotentials : 0.625956E+02 0.125191E+02 23.4 %
structure factors : 0.758851E+01 0.151770E+01 2.8 %
phase factors : 0.388612E-04 0.777225E-05 0.0 %
masking and packing : 0.256588E+02 0.513176E+01 9.6 %
queue fft : 0.111660E+01 0.223320E+00 0.4 %
queue fft (serial) : 0.434489E+00 0.868978E-01 0.2 %
queue fft (message passing): 0.654694E+00 0.130939E+00 0.2 %
non-local psp FFM : 0.209693E+02 0.419386E+01 7.9 %
non-local psp FMF : 0.316658E+02 0.633316E+01 11.9 %
non-local psp FFM A : 0.741373E+01 0.148275E+01 2.8 %
non-local psp FFM B : 0.511207E+01 0.102241E+01 1.9 %
>>> JOB COMPLETED AT Thu Jul 15 14:02:50 2021 <<<
Task times cpu: 262.7s wall: 267.1s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 14:02:50 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.movecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 17 spin down= 16 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: homo-alpha.cube
writing orbital 18 to filename: homo-beta.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 33.670977115631104
>>> JOB COMPLETED AT Thu Jul 15 14:03:24 2021 <<<
Task times cpu: 33.4s wall: 33.7s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 15 14:03:24 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-123854.emovecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 8 spin down= 8 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: lumo-alpha.cube
writing orbital 9 to filename: lumo-beta.cube
-----------------
cputime in seconds
total : 29.011695861816406
>>> JOB COMPLETED AT Thu Jul 15 14:03:53 2021 <<<
Task times cpu: 28.8s wall: 29.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 311 25
current total bytes 0 0
maximum total bytes 54964704 10156856
maximum total K-bytes 54965 10157
maximum total M-bytes 55 11
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 6188.5s wall: 6647.4s
# MYMACHINENAME: Eric Bylaska - arrow13.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.