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=61217
bylaska@archive.emsl.pnl.gov:chemdb2/38/94/nwchemarrows-2021-7-17-9-45-123965.out-553684-2021-7-17-17:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-7-17-9-45-123965.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 123965 ########################
#
# NWChemJobId: 60f3027b67aaa0cb6e09ec9d
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Jul 17 09:16:49 2021
# - adding tag osmiles:Cl[C]Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['DICHLOROMETHANE', 'Methylene chloride', '75-09-2', 'Methylene dichloride', 'Methane, dichloro-', 'Methylene bichloride', 'Methane dichloride', 'Solaesthin', 'Solmethine', 'Freon 30', 'Narkotil', 'Aerothene MM', 'Metylenu chlorek'
#
# - queue_number = 123965
# - mformula = C1Cl2
# - name = [C](Cl)Cl
# - smiles = Cl[C]Cl
# - csmiles = Cl[C]Cl
# - InChI = InChI=1S/CCl2/c2-1-3
# - InChIKey = PFBUKDPBVNJDEW-UHFFFAOYSA-N
# - pubchem_cid = 6344
# - pubchem_smiles = C(Cl)Cl
# - pubchem_iupac = dichloromethane
# - pubchem_synonym0 = DICHLOROMETHANE
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = 0
# - mult = 3
# - 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
#
#
#
#
#
# ..
# _/ \_
# __/ \__
# __/ \_
# _/ \__
# __/ \__
# __/ \_
# _/ \__
# __/ \_
# __/ \_
#
#
#
#
# Cl Cl
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe0 formula=C1Cl2 charge=0 mult=3"
#machinejob:Shirky
#vtag= osmiles:Cl[C]Cl:osmiles
echo
start pspw-pbe0-123965
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.349723 0.494449 -0.348019
Cl -1.312630 0.065788 -0.615384
Cl 1.008653 -0.495885 0.918206
end
nwpw
cutoff 50.0
mult 3
xc pbe0
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
fcc 38.0
end
end
driver; default; 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-pbe0-123965.emovecs
orbital 1 lumo-alpha.cube
orbital 123456789 lumo-beta.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 123965 ########################
================================================================================
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 = arrow15
program = /home/bylaska/bin/nwchem
date = Sat Jul 17 09:45:06 2021
compiled = Wed_Jun_02_15:47:21_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2641-g873c3f2
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-7-17-9-45-123965.nw
prefix = pspw-pbe0-123965.
data base = /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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=pbe0 formula=C1Cl2 charge=0 mult=3
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
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 0.42645478 0.60307288 -0.42451550
2 Cl 17.0000 -1.23589823 0.17441188 -0.69188050
3 Cl 17.0000 1.08538478 -0.38726113 0.84170950
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 116.0176464894
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.73743
2 Stretch 1 3 1.73732
3 Bend 2 1 3 109.53659
XYZ format geometry
-------------------
3
geometry
C 0.42645478 0.60307288 -0.42451550
Cl -1.23589823 0.17441188 -0.69188050
Cl 1.08538478 -0.38726113 0.84170950
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.28326 | 1.73743
3 Cl | 1 C | 3.28306 | 1.73732
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 Cl | 109.54
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe0 formula=C1Cl2 charge=0 mult=3
no constraints, skipping 0.0000000000000000
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 = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
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 0.42645478 0.60307288 -0.42451550
2 Cl 17.0000 -1.23589823 0.17441188 -0.69188050
3 Cl 17.0000 1.08538478 -0.38726113 0.84170950
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 116.0176464894
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 Sat Jul 17 09:45:06 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
random planewave guess, initial psi:pspw-pbe0-123965.movecs
- spin, nalpha, nbeta: 2 10 8
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
- exact norm=0.180000E+02 norm=0.122097E+02 corrected norm=0.180000E+02 (error=0.579027E+01)
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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 09:45:12 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.3424844109E+02 -0.44503E+00 0.21622E+01
- 10 steepest descent iterations performed
20 -0.3539469323E+02 -0.23073E-01 0.37717E-01
- 10 steepest descent iterations performed
30 -0.3562960542E+02 -0.16408E-01 0.18355E-01
- 10 steepest descent iterations performed
40 -0.3571309207E+02 -0.84552E-03 0.26730E-02
50 -0.3571623527E+02 -0.20748E-04 0.20353E-03
60 -0.3571628456E+02 -0.74644E-06 0.94417E-06
70 -0.3571628606E+02 -0.74529E-07 0.70567E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 09:48:01 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3571628606E+02 ( -0.11905E+02/ion)
total orbital energy: -0.9552108680E+01 ( -0.53067E+00/electron)
hartree energy : 0.5554932139E+02 ( 0.30861E+01/electron)
exc-corr energy : -0.6006229088E+01 ( -0.33368E+00/electron)
HF exchange energy : -0.1704691851E+01 ( -0.94705E-01/electron)
ion-ion energy : 0.2619250933E+02 ( 0.87308E+01/ion)
kinetic (planewave) : 0.1454606643E+02 ( 0.80811E+00/electron)
V_local (planewave) : -0.1314171355E+03 ( -0.73010E+01/electron)
V_nl (planewave) : 0.7123873262E+01 ( 0.39577E+00/electron)
V_Coul (planewave) : 0.1110986428E+03 ( 0.61721E+01/electron)
V_xc. (planewave) : -0.7494171915E+01 ( -0.41634E+00/electron)
K.S. HFX energy : -0.3409383702E+01 ( -0.18941E+00/electron)
Virial Coefficient : -0.1422294578E+01
orbital energies:
-0.2438675E+00 ( -6.636eV)
-0.3365945E+00 ( -9.159eV)
-0.3450135E+00 ( -9.388eV) -0.3380563E+00 ( -9.199eV)
-0.3688779E+00 ( -10.038eV) -0.3535017E+00 ( -9.619eV)
-0.4451065E+00 ( -12.112eV) -0.4027444E+00 ( -10.959eV)
-0.4542233E+00 ( -12.360eV) -0.4113924E+00 ( -11.195eV)
-0.4900388E+00 ( -13.335eV) -0.4669600E+00 ( -12.707eV)
-0.6529189E+00 ( -17.767eV) -0.5931986E+00 ( -16.142eV)
-0.8819976E+00 ( -24.001eV) -0.8690212E+00 ( -23.647eV)
-0.9608882E+00 ( -26.147eV) -0.9377074E+00 ( -25.517eV)
Total PSPW energy : -0.3571628606E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0098131611200207
== Center of Charge ==
spin up ( 0.1327, 0.1880, -0.1323 )
spin down ( -0.0109, -0.0156, 0.0109 )
total ( 0.0689, 0.0975, -0.0687 )
ionic ( 0.0685, 0.0968, -0.0682 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0070, -0.0122, 0.0089 ) au
|mu| = 0.0166 au, 0.0423 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.552206E+01
main loop : 0.168921E+03
epilogue : 0.233432E+00
total : 0.174677E+03
cputime/step: 0.870728E+00 ( 194 evalulations, 67 linesearches)
Time spent doing total step percent
total time : 0.174709E+03 0.900561E+00 100.0 %
i/o time : 0.355880E+01 0.183443E-01 2.0 %
FFTs : 0.151699E+03 0.781955E+00 86.8 %
dot products : 0.572782E+00 0.295248E-02 0.3 %
geodesic : 0.643009E+00 0.331448E-02 0.4 %
ffm_dgemm : 0.107151E+00 0.552325E-03 0.1 %
fmf_dgemm : 0.366001E+00 0.188660E-02 0.2 %
mmm_dgemm : 0.123458E-01 0.636381E-04 0.0 %
m_diagonalize : 0.156328E-01 0.805816E-04 0.0 %
exchange correlation : 0.457616E+01 0.235885E-01 2.6 %
local pseudopotentials : 0.728512E-02 0.375522E-04 0.0 %
non-local pseudopotentials : 0.257868E+00 0.132922E-02 0.1 %
structure factors : 0.646243E-02 0.333115E-04 0.0 %
phase factors : 0.150204E-04 0.774246E-07 0.0 %
masking and packing : 0.161440E+01 0.832164E-02 0.9 %
queue fft : 0.497019E+01 0.256195E-01 2.8 %
queue fft (serial) : 0.120839E+01 0.622883E-02 0.7 %
queue fft (message passing): 0.370880E+01 0.191175E-01 2.1 %
HFX potential : 0.155518E+03 0.801641E+00 89.0 %
non-local psp FFM : 0.121812E+00 0.627894E-03 0.1 %
non-local psp FMF : 0.116406E+00 0.600031E-03 0.1 %
non-local psp FFM A : 0.718692E-02 0.370460E-04 0.0 %
non-local psp FFM B : 0.518508E-01 0.267272E-03 0.0 %
== HFX Counters ==
HFX Evalulations = 194
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 09:48:01 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 Sat Jul 17 09:48:01 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
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-pbe0-123965.movecs
new_filename: pspw-pbe0-123965.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: 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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 09:48:25 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3576240526E+02 -0.13207E-04 0.11138E-02
20 -0.3576244250E+02 -0.78113E-06 0.10832E-05
30 -0.3576244454E+02 -0.93532E-07 0.54248E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 09:51:18 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3576244454E+02 ( -0.11921E+02/ion)
total orbital energy: -0.9546409883E+01 ( -0.53036E+00/electron)
hartree energy : 0.5560646123E+02 ( 0.30892E+01/electron)
exc-corr energy : -0.6015736677E+01 ( -0.33421E+00/electron)
HF exchange energy : -0.1707560580E+01 ( -0.94864E-01/electron)
ion-ion energy : 0.2619250933E+02 ( 0.87308E+01/ion)
kinetic (planewave) : 0.1468545264E+02 ( 0.81586E+00/electron)
V_local (planewave) : -0.1314612950E+03 ( -0.73034E+01/electron)
V_nl (planewave) : 0.6937724518E+01 ( 0.38543E+00/electron)
V_Coul (planewave) : 0.1112129225E+03 ( 0.61785E+01/electron)
V_xc. (planewave) : -0.7506093346E+01 ( -0.41701E+00/electron)
K.S. HFX energy : -0.3415121160E+01 ( -0.18973E+00/electron)
Virial Coefficient : -0.1417507643E+01
orbital energies:
-0.2480441E+00 ( -6.750eV)
-0.3366342E+00 ( -9.160eV)
-0.3445090E+00 ( -9.375eV) -0.3376434E+00 ( -9.188eV)
-0.3683946E+00 ( -10.025eV) -0.3531310E+00 ( -9.609eV)
-0.4457610E+00 ( -12.130eV) -0.4022824E+00 ( -10.947eV)
-0.4545209E+00 ( -12.368eV) -0.4104045E+00 ( -11.168eV)
-0.4902980E+00 ( -13.342eV) -0.4676511E+00 ( -12.726eV)
-0.6506865E+00 ( -17.706eV) -0.5910022E+00 ( -16.082eV)
-0.8816705E+00 ( -23.992eV) -0.8691696E+00 ( -23.651eV)
-0.9585978E+00 ( -26.085eV) -0.9360093E+00 ( -25.470eV)
Total PSPW energy : -0.3576244454E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0106380321538868
== Center of Charge ==
spin up ( 0.1336, 0.1890, -0.1331 )
spin down ( -0.0117, -0.0166, 0.0117 )
total ( 0.0690, 0.0976, -0.0687 )
ionic ( 0.0685, 0.0968, -0.0682 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0100, -0.0144, 0.0102 ) au
|mu| = 0.0203 au, 0.0515 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.242874E+02
main loop : 0.173074E+03
epilogue : 0.532522E+00
total : 0.197893E+03
cputime/step: 0.288456E+01 ( 60 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.197927E+03 0.329878E+01 100.0 %
i/o time : 0.696443E+01 0.116074E+00 3.5 %
FFTs : 0.159500E+03 0.265833E+01 80.6 %
dot products : 0.384903E+00 0.641505E-02 0.2 %
geodesic : 0.579886E+00 0.966476E-02 0.3 %
ffm_dgemm : 0.633345E-01 0.105558E-02 0.0 %
fmf_dgemm : 0.466444E+00 0.777407E-02 0.2 %
mmm_dgemm : 0.318527E-02 0.530879E-04 0.0 %
m_diagonalize : 0.601910E-02 0.100318E-03 0.0 %
exchange correlation : 0.325017E+01 0.541695E-01 1.6 %
local pseudopotentials : 0.207100E-01 0.345167E-03 0.0 %
non-local pseudopotentials : 0.235857E+00 0.393096E-02 0.1 %
structure factors : 0.723487E-02 0.120581E-03 0.0 %
phase factors : 0.150194E-04 0.250323E-06 0.0 %
masking and packing : 0.809532E+00 0.134922E-01 0.4 %
queue fft : 0.305401E+01 0.509001E-01 1.5 %
queue fft (serial) : 0.112979E+01 0.188299E-01 0.6 %
queue fft (message passing): 0.187521E+01 0.312535E-01 0.9 %
HFX potential : 0.163164E+03 0.271940E+01 82.4 %
non-local psp FFM : 0.960725E-01 0.160121E-02 0.0 %
non-local psp FMF : 0.123461E+00 0.205769E-02 0.1 %
non-local psp FFM A : 0.113994E-01 0.189990E-03 0.0 %
non-local psp FFM B : 0.453527E-01 0.755879E-03 0.0 %
== HFX Counters ==
HFX Evalulations = 60
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 09:51:19 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 Sat Jul 17 09:51:19 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
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-pbe0-123965.movecs
new_filename: pspw-pbe0-123965.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: 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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 09:51:51 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3577220127E+02 -0.97476E-06 0.99906E-04
20 -0.3577220326E+02 -0.79758E-07 0.52126E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 09:55:49 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3577220326E+02 ( -0.11924E+02/ion)
total orbital energy: -0.9545837355E+01 ( -0.53032E+00/electron)
hartree energy : 0.5561680911E+02 ( 0.30898E+01/electron)
exc-corr energy : -0.6015428834E+01 ( -0.33419E+00/electron)
HF exchange energy : -0.1707626600E+01 ( -0.94868E-01/electron)
ion-ion energy : 0.2619250933E+02 ( 0.87308E+01/ion)
kinetic (planewave) : 0.1467645750E+02 ( 0.81536E+00/electron)
V_local (planewave) : -0.1315252853E+03 ( -0.73070E+01/electron)
V_nl (planewave) : 0.6990361491E+01 ( 0.38835E+00/electron)
V_Coul (planewave) : 0.1112336182E+03 ( 0.61796E+01/electron)
V_xc. (planewave) : -0.7505736117E+01 ( -0.41699E+00/electron)
K.S. HFX energy : -0.3415253200E+01 ( -0.18974E+00/electron)
Virial Coefficient : -0.1417715525E+01
orbital energies:
-0.2481484E+00 ( -6.753eV)
-0.3363395E+00 ( -9.152eV)
-0.3440692E+00 ( -9.363eV) -0.3372277E+00 ( -9.177eV)
-0.3679778E+00 ( -10.013eV) -0.3527046E+00 ( -9.598eV)
-0.4455060E+00 ( -12.123eV) -0.4018993E+00 ( -10.936eV)
-0.4542648E+00 ( -12.361eV) -0.4099723E+00 ( -11.156eV)
-0.4901372E+00 ( -13.337eV) -0.4674344E+00 ( -12.720eV)
-0.6508389E+00 ( -17.710eV) -0.5910709E+00 ( -16.084eV)
-0.8826506E+00 ( -24.018eV) -0.8701804E+00 ( -23.679eV)
-0.9589366E+00 ( -26.094eV) -0.9364787E+00 ( -25.483eV)
Total PSPW energy : -0.3577220326E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0107182910258201
== Center of Charge ==
spin up ( 0.1337, 0.1891, -0.1331 )
spin down ( -0.0116, -0.0164, 0.0115 )
total ( 0.0691, 0.0978, -0.0688 )
ionic ( 0.0685, 0.0968, -0.0682 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0121, -0.0174, 0.0123 ) au
|mu| = 0.0245 au, 0.0623 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.323706E+02
main loop : 0.238051E+03
epilogue : 0.113933E+01
total : 0.271561E+03
cputime/step: 0.610387E+01 ( 39 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.271596E+03 0.696400E+01 100.0 %
i/o time : 0.132810E+02 0.340539E+00 4.9 %
FFTs : 0.218190E+03 0.559462E+01 80.3 %
dot products : 0.376560E+00 0.965538E-02 0.1 %
geodesic : 0.613308E+00 0.157258E-01 0.2 %
ffm_dgemm : 0.688174E-01 0.176455E-02 0.0 %
fmf_dgemm : 0.518183E+00 0.132867E-01 0.2 %
mmm_dgemm : 0.242019E-02 0.620561E-04 0.0 %
m_diagonalize : 0.395511E-02 0.101413E-03 0.0 %
exchange correlation : 0.377030E+01 0.966743E-01 1.4 %
local pseudopotentials : 0.414281E-01 0.106226E-02 0.0 %
non-local pseudopotentials : 0.254259E+00 0.651946E-02 0.1 %
structure factors : 0.861396E-02 0.220871E-03 0.0 %
phase factors : 0.171651E-04 0.440132E-06 0.0 %
masking and packing : 0.894344E+00 0.229319E-01 0.3 %
queue fft : 0.354621E+01 0.909286E-01 1.3 %
queue fft (serial) : 0.143712E+01 0.368491E-01 0.5 %
queue fft (message passing): 0.203445E+01 0.521655E-01 0.7 %
HFX potential : 0.225978E+03 0.579431E+01 83.2 %
non-local psp FFM : 0.105772E+00 0.271210E-02 0.0 %
non-local psp FMF : 0.131900E+00 0.338205E-02 0.0 %
non-local psp FFM A : 0.116333E-01 0.298290E-03 0.0 %
non-local psp FFM B : 0.605729E-01 0.155315E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 39
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 09:55:51 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 Sat Jul 17 09:55:51 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
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-pbe0-123965.movecs
new_filename: pspw-pbe0-123965.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: 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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 09:56:30 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3577309334E+02 -0.25019E-07 0.42019E-05
20 -0.3577309337E+02 -0.27177E-07 0.27251E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 10:00:24 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3577309337E+02 ( -0.11924E+02/ion)
total orbital energy: -0.9545766056E+01 ( -0.53032E+00/electron)
hartree energy : 0.5561782017E+02 ( 0.30899E+01/electron)
exc-corr energy : -0.6015532576E+01 ( -0.33420E+00/electron)
HF exchange energy : -0.1707665831E+01 ( -0.94870E-01/electron)
ion-ion energy : 0.2619250933E+02 ( 0.87308E+01/ion)
kinetic (planewave) : 0.1467840303E+02 ( 0.81547E+00/electron)
V_local (planewave) : -0.1315296797E+03 ( -0.73072E+01/electron)
V_nl (planewave) : 0.6991052165E+01 ( 0.38839E+00/electron)
V_Coul (planewave) : 0.1112356403E+03 ( 0.61798E+01/electron)
V_xc. (planewave) : -0.7505850282E+01 ( -0.41699E+00/electron)
K.S. HFX energy : -0.3415331663E+01 ( -0.18974E+00/electron)
Virial Coefficient : -0.1417649957E+01
orbital energies:
-0.2482210E+00 ( -6.754eV)
-0.3363485E+00 ( -9.153eV)
-0.3440483E+00 ( -9.362eV) -0.3372131E+00 ( -9.176eV)
-0.3679592E+00 ( -10.013eV) -0.3526894E+00 ( -9.597eV)
-0.4455179E+00 ( -12.123eV) -0.4018855E+00 ( -10.936eV)
-0.4542819E+00 ( -12.362eV) -0.4099539E+00 ( -11.156eV)
-0.4901405E+00 ( -13.338eV) -0.4674338E+00 ( -12.720eV)
-0.6508006E+00 ( -17.709eV) -0.5910364E+00 ( -16.083eV)
-0.8826605E+00 ( -24.019eV) -0.8701990E+00 ( -23.680eV)
-0.9589104E+00 ( -26.093eV) -0.9364663E+00 ( -25.483eV)
Total PSPW energy : -0.3577309337E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0107303956193610
== Center of Charge ==
spin up ( 0.1337, 0.1891, -0.1331 )
spin down ( -0.0116, -0.0164, 0.0115 )
total ( 0.0691, 0.0978, -0.0688 )
ionic ( 0.0685, 0.0968, -0.0682 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0121, -0.0174, 0.0123 ) au
|mu| = 0.0245 au, 0.0623 Debye
Translation force removed: ( 0.00887 0.01255 -0.00882)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.040611 -0.057227 0.040396 )
2 Cl ( 0.013801 0.008178 -0.002420 )
3 Cl ( 0.000136 0.011460 -0.011443 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.841521E-01
|F|/nion = 0.280507E-01
max|Fatom|= 0.809697E-01 ( 4.164eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.391778E+02
main loop : 0.234900E+03
epilogue : 0.183375E+01
total : 0.275912E+03
cputime/step: 0.870000E+01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.275946E+03 0.102202E+02 100.0 %
i/o time : 0.182478E+02 0.675846E+00 6.6 %
FFTs : 0.212249E+03 0.786107E+01 76.9 %
dot products : 0.387815E+00 0.143635E-01 0.1 %
geodesic : 0.606226E+00 0.224528E-01 0.2 %
ffm_dgemm : 0.643192E-01 0.238219E-02 0.0 %
fmf_dgemm : 0.521670E+00 0.193211E-01 0.2 %
mmm_dgemm : 0.159264E-02 0.589865E-04 0.0 %
m_diagonalize : 0.276017E-02 0.102228E-03 0.0 %
exchange correlation : 0.356304E+01 0.131964E+00 1.3 %
local pseudopotentials : 0.137951E+00 0.510930E-02 0.0 %
non-local pseudopotentials : 0.299817E+00 0.111043E-01 0.1 %
structure factors : 0.278138E-01 0.103014E-02 0.0 %
phase factors : 0.200272E-04 0.741747E-06 0.0 %
masking and packing : 0.100943E+01 0.373863E-01 0.4 %
queue fft : 0.339292E+01 0.125664E+00 1.2 %
queue fft (serial) : 0.132730E+01 0.491593E-01 0.5 %
queue fft (message passing): 0.197279E+01 0.730662E-01 0.7 %
HFX potential : 0.222800E+03 0.825186E+01 80.7 %
non-local psp FFM : 0.110496E+00 0.409245E-02 0.0 %
non-local psp FMF : 0.152429E+00 0.564552E-02 0.1 %
non-local psp FFM A : 0.127482E-01 0.472155E-03 0.0 %
non-local psp FFM B : 0.707431E-01 0.262011E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 27
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 10:00:27 2021 <<<
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -35.77309337 0.0D+00 0.03650 0.02938 0.00000 0.00000 920.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.73743 0.02509
2 Stretch 1 3 1.73732 0.02504
3 Bend 2 1 3 109.53659 -0.03650
Restricting large step in mode 3 eval= 6.7D-02 step= 5.4D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Sat Jul 17 10:00:27 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 10:00:49 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3577990964E+02 -0.12139E-02 0.22922E-01
- 10 steepest descent iterations performed
20 -0.3578374062E+02 -0.62403E-04 0.15573E-03
30 -0.3578390034E+02 -0.41855E-05 0.25507E-05
40 -0.3578391511E+02 -0.32418E-06 0.25966E-06
50 -0.3578391606E+02 -0.73618E-07 0.13531E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 10:17:06 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578391606E+02 ( -0.11928E+02/ion)
total orbital energy: -0.9606027975E+01 ( -0.53367E+00/electron)
hartree energy : 0.5565309827E+02 ( 0.30918E+01/electron)
exc-corr energy : -0.6031923389E+01 ( -0.33511E+00/electron)
HF exchange energy : -0.1713211758E+01 ( -0.95178E-01/electron)
ion-ion energy : 0.2626675612E+02 ( 0.87556E+01/ion)
kinetic (planewave) : 0.1476002026E+02 ( 0.82000E+00/electron)
V_local (planewave) : -0.1316877847E+03 ( -0.73160E+01/electron)
V_nl (planewave) : 0.6969129145E+01 ( 0.38717E+00/electron)
V_Coul (planewave) : 0.1113061965E+03 ( 0.61837E+01/electron)
V_xc. (planewave) : -0.7527165693E+01 ( -0.41818E+00/electron)
K.S. HFX energy : -0.3426423515E+01 ( -0.19036E+00/electron)
Virial Coefficient : -0.1418671814E+01
orbital energies:
-0.2398406E+00 ( -6.526eV)
-0.3185339E+00 ( -8.668eV)
-0.3548918E+00 ( -9.657eV) -0.3472540E+00 ( -9.449eV)
-0.3727779E+00 ( -10.144eV) -0.3565084E+00 ( -9.701eV)
-0.4497031E+00 ( -12.237eV) -0.4049543E+00 ( -11.019eV)
-0.4537693E+00 ( -12.348eV) -0.4102509E+00 ( -11.164eV)
-0.5003017E+00 ( -13.614eV) -0.4783189E+00 ( -13.016eV)
-0.6485303E+00 ( -17.648eV) -0.5913442E+00 ( -16.091eV)
-0.8929206E+00 ( -24.298eV) -0.8805766E+00 ( -23.962eV)
-0.9645236E+00 ( -26.246eV) -0.9410277E+00 ( -25.607eV)
Total PSPW energy : -0.3578391606E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0107849596790146
== Center of Charge ==
spin up ( 0.1410, 0.1994, -0.1403 )
spin down ( 0.0135, 0.0191, -0.0134 )
total ( 0.0843, 0.1192, -0.0839 )
ionic ( 0.0825, 0.1167, -0.0821 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0323, -0.0457, 0.0322 ) au
|mu| = 0.0646 au, 0.1642 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.219812E+02
main loop : 0.977863E+03
epilogue : 0.198729E+01
total : 0.100183E+04
cputime/step: 0.865366E+01 ( 113 evalulations, 46 linesearches)
Time spent doing total step percent
total time : 0.100187E+04 0.886608E+01 100.0 %
i/o time : 0.268915E+01 0.237978E-01 0.3 %
FFTs : 0.885192E+03 0.783356E+01 88.4 %
dot products : 0.157127E+01 0.139050E-01 0.2 %
geodesic : 0.253063E+01 0.223950E-01 0.3 %
ffm_dgemm : 0.319191E+00 0.282470E-02 0.0 %
fmf_dgemm : 0.217007E+01 0.192041E-01 0.2 %
mmm_dgemm : 0.769004E-02 0.680535E-04 0.0 %
m_diagonalize : 0.110256E-01 0.975720E-04 0.0 %
exchange correlation : 0.150501E+02 0.133187E+00 1.5 %
local pseudopotentials : 0.550101E-01 0.486815E-03 0.0 %
non-local pseudopotentials : 0.121594E+01 0.107606E-01 0.1 %
structure factors : 0.406010E-01 0.359301E-03 0.0 %
phase factors : 0.200262E-04 0.177223E-06 0.0 %
masking and packing : 0.364287E+01 0.322378E-01 0.4 %
queue fft : 0.140684E+02 0.124499E+00 1.4 %
queue fft (serial) : 0.549042E+01 0.485878E-01 0.5 %
queue fft (message passing): 0.816849E+01 0.722875E-01 0.8 %
HFX potential : 0.928834E+03 0.821977E+01 92.7 %
non-local psp FFM : 0.511267E+00 0.452448E-02 0.1 %
non-local psp FMF : 0.633085E+00 0.560253E-02 0.1 %
non-local psp FFM A : 0.555384E-01 0.491490E-03 0.0 %
non-local psp FFM B : 0.316507E+00 0.280095E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 113
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 10:17:08 2021 <<<
Line search:
step= 1.00 grad=-1.4D-02 hess= 3.5D-03 energy= -35.783916 mode=downhill
new step= 2.06 predicted energy= -35.787817
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 0.33425621 0.47275716 -0.33280349
2 Cl 17.0000 -1.25432941 0.25519867 -0.78038423
3 Cl 17.0000 1.19601452 -0.33773221 0.83850122
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 115.8901063262
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.9165302354 2.7088708309 -1.9064162057
****************************************************
* *
* 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 Sat Jul 17 10:17:09 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 10:17:31 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3578425325E+02 -0.12467E-02 0.21771E-01
- 10 steepest descent iterations performed
20 -0.3578818481E+02 -0.63918E-04 0.15458E-03
30 -0.3578835258E+02 -0.47083E-05 0.22201E-05
40 -0.3578837021E+02 -0.42879E-06 0.32803E-06
50 -0.3578837165E+02 -0.96733E-07 0.21917E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 10:34:08 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578837165E+02 ( -0.11929E+02/ion)
total orbital energy: -0.9664891487E+01 ( -0.53694E+00/electron)
hartree energy : 0.5579956552E+02 ( 0.31000E+01/electron)
exc-corr energy : -0.6051658988E+01 ( -0.33620E+00/electron)
HF exchange energy : -0.1719469718E+01 ( -0.95526E-01/electron)
ion-ion energy : 0.2645541390E+02 ( 0.88185E+01/ion)
kinetic (planewave) : 0.1486514594E+02 ( 0.82584E+00/electron)
V_local (planewave) : -0.1320835194E+03 ( -0.73380E+01/electron)
V_nl (planewave) : 0.6946151091E+01 ( 0.38590E+00/electron)
V_Coul (planewave) : 0.1115991310E+03 ( 0.62000E+01/electron)
V_xc. (planewave) : -0.7552860728E+01 ( -0.41960E+00/electron)
K.S. HFX energy : -0.3438939436E+01 ( -0.19105E+00/electron)
Virial Coefficient : -0.1418828855E+01
orbital energies:
-0.2309223E+00 ( -6.284eV)
-0.2971159E+00 ( -8.085eV)
-0.3640334E+00 ( -9.906eV) -0.3551327E+00 ( -9.664eV)
-0.3770842E+00 ( -10.261eV) -0.3597389E+00 ( -9.789eV)
-0.4547465E+00 ( -12.374eV) -0.4090150E+00 ( -11.130eV)
-0.4553291E+00 ( -12.390eV) -0.4124300E+00 ( -11.223eV)
-0.5099885E+00 ( -13.878eV) -0.4887394E+00 ( -13.299eV)
-0.6462988E+00 ( -17.587eV) -0.5913483E+00 ( -16.092eV)
-0.9034119E+00 ( -24.583eV) -0.8912583E+00 ( -24.253eV)
-0.9714281E+00 ( -26.434eV) -0.9468703E+00 ( -25.766eV)
Total PSPW energy : -0.3578837165E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0111342940670376
== Center of Charge ==
spin up ( 0.1482, 0.2096, -0.1475 )
spin down ( 0.0401, 0.0567, -0.0399 )
total ( 0.1002, 0.1416, -0.0997 )
ionic ( 0.0975, 0.1379, -0.0970 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0478, -0.0675, 0.0474 ) au
|mu| = 0.0953 au, 0.2422 Debye
Translation force removed: ( 0.00087 0.00125 -0.00087)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.003846 -0.005436 0.003927 )
2 Cl ( 0.005073 -0.000146 0.002245 )
3 Cl ( -0.003753 0.002011 -0.003593 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.110270E-01
|F|/nion = 0.367566E-02
max|Fatom|= 0.773066E-02 ( 0.398eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.219801E+02
main loop : 0.998008E+03
epilogue : 0.181356E+01
total : 0.102180E+04
cputime/step: 0.867833E+01 ( 115 evalulations, 47 linesearches)
Time spent doing total step percent
total time : 0.102183E+04 0.888552E+01 100.0 %
i/o time : 0.251091E+01 0.218340E-01 0.2 %
FFTs : 0.902220E+03 0.784539E+01 88.3 %
dot products : 0.160173E+01 0.139281E-01 0.2 %
geodesic : 0.258025E+01 0.224369E-01 0.3 %
ffm_dgemm : 0.337818E+00 0.293755E-02 0.0 %
fmf_dgemm : 0.221966E+01 0.193014E-01 0.2 %
mmm_dgemm : 0.810321E-02 0.704627E-04 0.0 %
m_diagonalize : 0.112006E-01 0.973968E-04 0.0 %
exchange correlation : 0.151172E+02 0.131454E+00 1.5 %
local pseudopotentials : 0.135739E+00 0.118034E-02 0.0 %
non-local pseudopotentials : 0.126470E+01 0.109974E-01 0.1 %
structure factors : 0.590522E-01 0.513498E-03 0.0 %
phase factors : 0.212193E-04 0.184515E-06 0.0 %
masking and packing : 0.362668E+01 0.315363E-01 0.4 %
queue fft : 0.144486E+02 0.125640E+00 1.4 %
queue fft (serial) : 0.558656E+01 0.485788E-01 0.5 %
queue fft (message passing): 0.844789E+01 0.734599E-01 0.8 %
HFX potential : 0.948033E+03 0.824376E+01 92.8 %
non-local psp FFM : 0.525930E+00 0.457330E-02 0.1 %
non-local psp FMF : 0.646461E+00 0.562140E-02 0.1 %
non-local psp FFM A : 0.586894E-01 0.510342E-03 0.0 %
non-local psp FFM B : 0.323968E+00 0.281711E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 115
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 10:34:10 2021 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -35.78837165 -1.5D-02 0.00620 0.00505 0.15892 0.24657 2944.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.66471 0.00615
2 Stretch 1 3 1.66477 0.00620
3 Bend 2 1 3 128.28063 -0.00060
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Sat Jul 17 10:34:10 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 10:34:33 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3578844642E+02 -0.21187E-04 0.59125E-03
20 -0.3578850824E+02 -0.12826E-05 0.31943E-05
30 -0.3578851205E+02 -0.89514E-07 0.65486E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 10:44:05 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578851205E+02 ( -0.11930E+02/ion)
total orbital energy: -0.9685632071E+01 ( -0.53809E+00/electron)
hartree energy : 0.5597364142E+02 ( 0.31096E+01/electron)
exc-corr energy : -0.6060333802E+01 ( -0.33669E+00/electron)
HF exchange energy : -0.1722226374E+01 ( -0.95679E-01/electron)
ion-ion energy : 0.2664469392E+02 ( 0.88816E+01/ion)
kinetic (planewave) : 0.1490976248E+02 ( 0.82832E+00/electron)
V_local (planewave) : -0.1324747103E+03 ( -0.73597E+01/electron)
V_nl (planewave) : 0.6940660604E+01 ( 0.38559E+00/electron)
V_Coul (planewave) : 0.1119472828E+03 ( 0.62193E+01/electron)
V_xc. (planewave) : -0.7564174958E+01 ( -0.42023E+00/electron)
K.S. HFX energy : -0.3444452747E+01 ( -0.19136E+00/electron)
Virial Coefficient : -0.1418596831E+01
orbital energies:
-0.2281204E+00 ( -6.208eV)
-0.2930209E+00 ( -7.974eV)
-0.3648003E+00 ( -9.927eV) -0.3554678E+00 ( -9.673eV)
-0.3777330E+00 ( -10.279eV) -0.3600194E+00 ( -9.797eV)
-0.4572158E+00 ( -12.442eV) -0.4111550E+00 ( -11.188eV)
-0.4575242E+00 ( -12.450eV) -0.4142655E+00 ( -11.273eV)
-0.5123017E+00 ( -13.941eV) -0.4911478E+00 ( -13.365eV)
-0.6456482E+00 ( -17.569eV) -0.5916252E+00 ( -16.099eV)
-0.9058627E+00 ( -24.650eV) -0.8937170E+00 ( -24.319eV)
-0.9753844E+00 ( -26.542eV) -0.9506229E+00 ( -25.868eV)
Total PSPW energy : -0.3578851205E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0111702665110807
== Center of Charge ==
spin up ( 0.1488, 0.2105, -0.1482 )
spin down ( 0.0439, 0.0620, -0.0437 )
total ( 0.1022, 0.1445, -0.1017 )
ionic ( 0.0994, 0.1405, -0.0989 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0504, -0.0714, 0.0502 ) au
|mu| = 0.1008 au, 0.2562 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.219804E+02
main loop : 0.572759E+03
epilogue : 0.188194E+01
total : 0.596621E+03
cputime/step: 0.867817E+01 ( 66 evalulations, 30 linesearches)
Time spent doing total step percent
total time : 0.596656E+03 0.904024E+01 100.0 %
i/o time : 0.258081E+01 0.391032E-01 0.4 %
FFTs : 0.516227E+03 0.782162E+01 86.5 %
dot products : 0.904805E+00 0.137092E-01 0.2 %
geodesic : 0.163908E+01 0.248346E-01 0.3 %
ffm_dgemm : 0.172613E+00 0.261536E-02 0.0 %
fmf_dgemm : 0.139368E+01 0.211163E-01 0.2 %
mmm_dgemm : 0.442529E-02 0.670498E-04 0.0 %
m_diagonalize : 0.738524E-02 0.111898E-03 0.0 %
exchange correlation : 0.881789E+01 0.133604E+00 1.5 %
local pseudopotentials : 0.556099E-01 0.842575E-03 0.0 %
non-local pseudopotentials : 0.725416E+00 0.109911E-01 0.1 %
structure factors : 0.237213E-01 0.359414E-03 0.0 %
phase factors : 0.190725E-04 0.288977E-06 0.0 %
masking and packing : 0.216805E+01 0.328492E-01 0.4 %
queue fft : 0.813472E+01 0.123253E+00 1.4 %
queue fft (serial) : 0.329299E+01 0.498938E-01 0.6 %
queue fft (message passing): 0.460770E+01 0.698136E-01 0.8 %
HFX potential : 0.543887E+03 0.824071E+01 91.2 %
non-local psp FFM : 0.302768E+00 0.458739E-02 0.1 %
non-local psp FMF : 0.381583E+00 0.578157E-02 0.1 %
non-local psp FFM A : 0.330864E-01 0.501309E-03 0.0 %
non-local psp FFM B : 0.190059E+00 0.287968E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 66
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 10:44:07 2021 <<<
Line search:
step= 1.00 grad=-3.4D-04 hess= 2.0D-04 energy= -35.788512 mode=downhill
new step= 0.85 predicted energy= -35.788517
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 0.32921110 0.46559969 -0.32775842
2 Cl 17.0000 -1.24708392 0.25763136 -0.77978324
3 Cl 17.0000 1.19381414 -0.33300743 0.83285516
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 116.5495851756
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.0214028570 2.8576530520 -2.0112880720
****************************************************
* *
* 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 Sat Jul 17 10:44:07 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 10:44:29 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3578851509E+02 -0.50605E-06 0.13830E-04
20 -0.3578851639E+02 -0.88190E-07 0.57026E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 10:49:41 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578851639E+02 ( -0.11930E+02/ion)
total orbital energy: -0.9682673228E+01 ( -0.53793E+00/electron)
hartree energy : 0.5594672940E+02 ( 0.31082E+01/electron)
exc-corr energy : -0.6058931619E+01 ( -0.33661E+00/electron)
HF exchange energy : -0.1721762708E+01 ( -0.95653E-01/electron)
ion-ion energy : 0.2661570598E+02 ( 0.88719E+01/ion)
kinetic (planewave) : 0.1490276474E+02 ( 0.82793E+00/electron)
V_local (planewave) : -0.1324142673E+03 ( -0.73563E+01/electron)
V_nl (planewave) : 0.6941245136E+01 ( 0.38562E+00/electron)
V_Coul (planewave) : 0.1118934588E+03 ( 0.62163E+01/electron)
V_xc. (planewave) : -0.7562349169E+01 ( -0.42013E+00/electron)
K.S. HFX energy : -0.3443525416E+01 ( -0.19131E+00/electron)
Virial Coefficient : -0.1418657069E+01
orbital energies:
-0.2285376E+00 ( -6.219eV)
-0.2936540E+00 ( -7.991eV)
-0.3647126E+00 ( -9.924eV) -0.3554281E+00 ( -9.672eV)
-0.3776681E+00 ( -10.277eV) -0.3599800E+00 ( -9.796eV)
-0.4568405E+00 ( -12.431eV) -0.4108504E+00 ( -11.180eV)
-0.4571927E+00 ( -12.441eV) -0.4140048E+00 ( -11.266eV)
-0.5119601E+00 ( -13.931eV) -0.4907876E+00 ( -13.355eV)
-0.6457507E+00 ( -17.572eV) -0.5915871E+00 ( -16.098eV)
-0.9055084E+00 ( -24.640eV) -0.8933549E+00 ( -24.310eV)
-0.9747872E+00 ( -26.526eV) -0.9500684E+00 ( -25.853eV)
Total PSPW energy : -0.3578851639E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0111922833591258
== Center of Charge ==
spin up ( 0.1487, 0.2103, -0.1480 )
spin down ( 0.0434, 0.0613, -0.0431 )
total ( 0.1019, 0.1441, -0.1014 )
ionic ( 0.0991, 0.1401, -0.0986 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0501, -0.0708, 0.0498 ) au
|mu| = 0.1000 au, 0.2542 Debye
Translation force removed: ( -0.00006 -0.00007 0.00007)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000013 0.000053 0.000082 )
2 Cl ( 0.000162 -0.000054 0.000094 )
3 Cl ( -0.000158 0.000036 -0.000122 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.298040E-03
|F|/nion = 0.993465E-04
max|Fatom|= 0.202668E-03 ( 0.010eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.219745E+02
main loop : 0.311937E+03
epilogue : 0.186452E+01
total : 0.335776E+03
cputime/step: 0.866491E+01 ( 36 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.335809E+03 0.932804E+01 100.0 %
i/o time : 0.256675E+01 0.712985E-01 0.8 %
FFTs : 0.280813E+03 0.780036E+01 83.6 %
dot products : 0.488926E+00 0.135813E-01 0.1 %
geodesic : 0.867776E+00 0.241049E-01 0.3 %
ffm_dgemm : 0.916851E-01 0.254681E-02 0.0 %
fmf_dgemm : 0.744936E+00 0.206927E-01 0.2 %
mmm_dgemm : 0.233507E-02 0.648631E-04 0.0 %
m_diagonalize : 0.400757E-02 0.111321E-03 0.0 %
exchange correlation : 0.472605E+01 0.131279E+00 1.4 %
local pseudopotentials : 0.136491E+00 0.379142E-02 0.0 %
non-local pseudopotentials : 0.405691E+00 0.112692E-01 0.1 %
structure factors : 0.307547E-01 0.854298E-03 0.0 %
phase factors : 0.188351E-04 0.523196E-06 0.0 %
masking and packing : 0.121155E+01 0.336542E-01 0.4 %
queue fft : 0.441668E+01 0.122685E+00 1.3 %
queue fft (serial) : 0.179703E+01 0.499174E-01 0.5 %
queue fft (message passing): 0.249259E+01 0.692386E-01 0.7 %
HFX potential : 0.295987E+03 0.822185E+01 88.1 %
non-local psp FFM : 0.159477E+00 0.442991E-02 0.0 %
non-local psp FMF : 0.203456E+00 0.565157E-02 0.1 %
non-local psp FFM A : 0.182676E-01 0.507432E-03 0.0 %
non-local psp FFM B : 0.101421E+00 0.281725E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 36
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 10:49:43 2021 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -35.78851639 -1.4D-04 0.00019 0.00017 0.00936 0.01381 3877.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.65296 0.00017
2 Stretch 1 3 1.65298 0.00019
3 Bend 2 1 3 129.05163 0.00014
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Sat Jul 17 10:49:43 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 10:50:05 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3578851696E+02 -0.64962E-07 0.13568E-05
20 -0.3578851701E+02 -0.51012E-07 0.23703E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 10:53:50 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578851701E+02 ( -0.11930E+02/ion)
total orbital energy: -0.9682713530E+01 ( -0.53793E+00/electron)
hartree energy : 0.5595262793E+02 ( 0.31085E+01/electron)
exc-corr energy : -0.6059169011E+01 ( -0.33662E+00/electron)
HF exchange energy : -0.1721846523E+01 ( -0.95658E-01/electron)
ion-ion energy : 0.2662148977E+02 ( 0.88738E+01/ion)
kinetic (planewave) : 0.1490369227E+02 ( 0.82798E+00/electron)
V_local (planewave) : -0.1324268010E+03 ( -0.73570E+01/electron)
V_nl (planewave) : 0.6941489594E+01 ( 0.38564E+00/electron)
V_Coul (planewave) : 0.1119052559E+03 ( 0.62170E+01/electron)
V_xc. (planewave) : -0.7562657165E+01 ( -0.42015E+00/electron)
K.S. HFX energy : -0.3443693047E+01 ( -0.19132E+00/electron)
Virial Coefficient : -0.1418622471E+01
orbital energies:
-0.2284833E+00 ( -6.217eV)
-0.2936697E+00 ( -7.991eV)
-0.3646535E+00 ( -9.923eV) -0.3553744E+00 ( -9.670eV)
-0.3776430E+00 ( -10.276eV) -0.3599537E+00 ( -9.795eV)
-0.4568746E+00 ( -12.432eV) -0.4108767E+00 ( -11.181eV)
-0.4572339E+00 ( -12.442eV) -0.4140363E+00 ( -11.267eV)
-0.5119643E+00 ( -13.931eV) -0.4907830E+00 ( -13.355eV)
-0.6457344E+00 ( -17.571eV) -0.5915894E+00 ( -16.098eV)
-0.9054984E+00 ( -24.640eV) -0.8933402E+00 ( -24.309eV)
-0.9748625E+00 ( -26.528eV) -0.9501421E+00 ( -25.855eV)
Total PSPW energy : -0.3578851701E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0111877458236247
== Center of Charge ==
spin up ( 0.1487, 0.2102, -0.1480 )
spin down ( 0.0433, 0.0612, -0.0431 )
total ( 0.1018, 0.1440, -0.1014 )
ionic ( 0.0990, 0.1401, -0.0986 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0502, -0.0710, 0.0500 ) au
|mu| = 0.1003 au, 0.2548 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.219875E+02
main loop : 0.225198E+03
epilogue : 0.184431E+01
total : 0.249030E+03
cputime/step: 0.866145E+01 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.249064E+03 0.957937E+01 100.0 %
i/o time : 0.254003E+01 0.976934E-01 1.0 %
FFTs : 0.202888E+03 0.780340E+01 81.5 %
dot products : 0.340522E+00 0.130970E-01 0.1 %
geodesic : 0.592736E+00 0.227975E-01 0.2 %
ffm_dgemm : 0.648439E-01 0.249400E-02 0.0 %
fmf_dgemm : 0.506541E+00 0.194823E-01 0.2 %
mmm_dgemm : 0.159955E-02 0.615212E-04 0.0 %
m_diagonalize : 0.272297E-02 0.104730E-03 0.0 %
exchange correlation : 0.340788E+01 0.131072E+00 1.4 %
local pseudopotentials : 0.550959E-01 0.211907E-02 0.0 %
non-local pseudopotentials : 0.281355E+00 0.108214E-01 0.1 %
structure factors : 0.977845E-02 0.376094E-03 0.0 %
phase factors : 0.197877E-04 0.761067E-06 0.0 %
masking and packing : 0.877933E+00 0.337667E-01 0.4 %
queue fft : 0.320537E+01 0.123283E+00 1.3 %
queue fft (serial) : 0.129625E+01 0.498559E-01 0.5 %
queue fft (message passing): 0.181475E+01 0.697981E-01 0.7 %
HFX potential : 0.213876E+03 0.822600E+01 85.9 %
non-local psp FFM : 0.118067E+00 0.454105E-02 0.0 %
non-local psp FMF : 0.147073E+00 0.565665E-02 0.1 %
non-local psp FFM A : 0.132892E-01 0.511121E-03 0.0 %
non-local psp FFM B : 0.745835E-01 0.286860E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 26
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 10:53:52 2021 <<<
Line search:
step= 1.00 grad=-3.8D-07 hess=-2.4D-07 energy= -35.788517 mode=negative
new step= 2.00 predicted energy= -35.788518
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 0.32956554 0.46607410 -0.32808442
2 Cl 17.0000 -1.24640971 0.25718422 -0.77905381
3 Cl 17.0000 1.19278549 -0.33303469 0.83245172
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 116.6054544726
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.0140352035 2.8477916952 -2.0045115637
****************************************************
* *
* 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 Sat Jul 17 10:53:52 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 10:54:14 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3578851712E+02 -0.81663E-07 0.13278E-05
20 -0.3578851719E+02 -0.70033E-07 0.39684E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 10:58:00 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578851719E+02 ( -0.11930E+02/ion)
total orbital energy: -0.9682991161E+01 ( -0.53794E+00/electron)
hartree energy : 0.5595826763E+02 ( 0.31088E+01/electron)
exc-corr energy : -0.6059370520E+01 ( -0.33663E+00/electron)
HF exchange energy : -0.1721915117E+01 ( -0.95662E-01/electron)
ion-ion energy : 0.2662727749E+02 ( 0.88758E+01/ion)
kinetic (planewave) : 0.1490455011E+02 ( 0.82803E+00/electron)
V_local (planewave) : -0.1324389183E+03 ( -0.73577E+01/electron)
V_nl (planewave) : 0.6941591520E+01 ( 0.38564E+00/electron)
V_Coul (planewave) : 0.1119165353E+03 ( 0.62176E+01/electron)
V_xc. (planewave) : -0.7562919515E+01 ( -0.42016E+00/electron)
K.S. HFX energy : -0.3443830233E+01 ( -0.19132E+00/electron)
Virial Coefficient : -0.1418607800E+01
orbital energies:
-0.2284431E+00 ( -6.216eV)
-0.2936989E+00 ( -7.992eV)
-0.3646048E+00 ( -9.921eV) -0.3553270E+00 ( -9.669eV)
-0.3776284E+00 ( -10.276eV) -0.3599355E+00 ( -9.794eV)
-0.4569266E+00 ( -12.434eV) -0.4109195E+00 ( -11.182eV)
-0.4572949E+00 ( -12.444eV) -0.4140816E+00 ( -11.268eV)
-0.5119776E+00 ( -13.932eV) -0.4907898E+00 ( -13.355eV)
-0.6457239E+00 ( -17.571eV) -0.5915995E+00 ( -16.098eV)
-0.9055033E+00 ( -24.640eV) -0.8933408E+00 ( -24.309eV)
-0.9749587E+00 ( -26.530eV) -0.9502371E+00 ( -25.857eV)
Total PSPW energy : -0.3578851719E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0111829357762474
== Center of Charge ==
spin up ( 0.1486, 0.2102, -0.1480 )
spin down ( 0.0432, 0.0611, -0.0430 )
total ( 0.1018, 0.1439, -0.1013 )
ionic ( 0.0990, 0.1400, -0.0985 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0501, -0.0709, 0.0499 ) au
|mu| = 0.1001 au, 0.2545 Debye
Translation force removed: ( -0.00002 -0.00002 0.00004)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000064 0.000031 0.000080 )
2 Cl ( 0.000020 -0.000009 -0.000010 )
3 Cl ( 0.000002 -0.000001 -0.000018 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.110925E-03
|F|/nion = 0.369749E-04
max|Fatom|= 0.106814E-03 ( 0.005eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.219799E+02
main loop : 0.226455E+03
epilogue : 0.180764E+01
total : 0.250243E+03
cputime/step: 0.870981E+01 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.250276E+03 0.962602E+01 100.0 %
i/o time : 0.250540E+01 0.963614E-01 1.0 %
FFTs : 0.203745E+03 0.783636E+01 81.4 %
dot products : 0.531816E+00 0.204544E-01 0.2 %
geodesic : 0.691558E+00 0.265984E-01 0.3 %
ffm_dgemm : 0.106093E+00 0.408049E-02 0.0 %
fmf_dgemm : 0.515368E+00 0.198219E-01 0.2 %
mmm_dgemm : 0.159478E-02 0.613378E-04 0.0 %
m_diagonalize : 0.281334E-02 0.108205E-03 0.0 %
exchange correlation : 0.342069E+01 0.131565E+00 1.4 %
local pseudopotentials : 0.135410E+00 0.520809E-02 0.1 %
non-local pseudopotentials : 0.299008E+00 0.115003E-01 0.1 %
structure factors : 0.265643E-01 0.102170E-02 0.0 %
phase factors : 0.190735E-04 0.733596E-06 0.0 %
masking and packing : 0.889266E+00 0.342026E-01 0.4 %
queue fft : 0.366052E+01 0.140789E+00 1.5 %
queue fft (serial) : 0.128054E+01 0.492514E-01 0.5 %
queue fft (message passing): 0.228800E+01 0.879999E-01 0.9 %
HFX potential : 0.214147E+03 0.823644E+01 85.6 %
non-local psp FFM : 0.116395E+00 0.447674E-02 0.0 %
non-local psp FMF : 0.146516E+00 0.563524E-02 0.1 %
non-local psp FFM A : 0.129091E-01 0.496504E-03 0.0 %
non-local psp FFM B : 0.720654E-01 0.277174E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 26
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 10:58:02 2021 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -35.78851719 -8.0D-07 0.00002 0.00002 0.00107 0.00194 4376.5
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.65248 0.00002
2 Stretch 1 3 1.65244 0.00001
3 Bend 2 1 3 128.95704 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* 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 Sat Jul 17 10:58:03 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 10:58:25 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3578851721E+02 -0.59152E-07 0.18980E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 10:59:33 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578851721E+02 ( -0.11930E+02/ion)
total orbital energy: -0.9683208100E+01 ( -0.53796E+00/electron)
hartree energy : 0.5595829236E+02 ( 0.31088E+01/electron)
exc-corr energy : -0.6059371575E+01 ( -0.33663E+00/electron)
HF exchange energy : -0.1721915403E+01 ( -0.95662E-01/electron)
ion-ion energy : 0.2662751838E+02 ( 0.88758E+01/ion)
kinetic (planewave) : 0.1490456660E+02 ( 0.82803E+00/electron)
V_local (planewave) : -0.1324391695E+03 ( -0.73577E+01/electron)
V_nl (planewave) : 0.6941561966E+01 ( 0.38564E+00/electron)
V_Coul (planewave) : 0.1119165847E+03 ( 0.62176E+01/electron)
V_xc. (planewave) : -0.7562921040E+01 ( -0.42016E+00/electron)
K.S. HFX energy : -0.3443830807E+01 ( -0.19132E+00/electron)
Virial Coefficient : -0.1418621853E+01
orbital energies:
-0.2284379E+00 ( -6.216eV)
-0.2936719E+00 ( -7.991eV)
-0.3646248E+00 ( -9.922eV) -0.3553430E+00 ( -9.669eV)
-0.3776409E+00 ( -10.276eV) -0.3599479E+00 ( -9.795eV)
-0.4569398E+00 ( -12.434eV) -0.4109338E+00 ( -11.182eV)
-0.4573035E+00 ( -12.444eV) -0.4140898E+00 ( -11.268eV)
-0.5119944E+00 ( -13.932eV) -0.4908107E+00 ( -13.356eV)
-0.6457249E+00 ( -17.571eV) -0.5916114E+00 ( -16.099eV)
-0.9055289E+00 ( -24.641eV) -0.8933668E+00 ( -24.310eV)
-0.9749796E+00 ( -26.531eV) -0.9502582E+00 ( -25.858eV)
Total PSPW energy : -0.3578851721E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0111818864121913
== Center of Charge ==
spin up ( 0.1486, 0.2102, -0.1480 )
spin down ( 0.0432, 0.0611, -0.0430 )
total ( 0.1018, 0.1439, -0.1013 )
ionic ( 0.0990, 0.1400, -0.0985 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0499, -0.0706, 0.0497 ) au
|mu| = 0.0997 au, 0.2535 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.219819E+02
main loop : 0.690404E+02
epilogue : 0.217787E+01
total : 0.932002E+02
cputime/step: 0.863005E+01 ( 8 evalulations, 3 linesearches)
Time spent doing total step percent
total time : 0.932335E+02 0.116542E+02 100.0 %
i/o time : 0.287339E+01 0.359174E+00 3.1 %
FFTs : 0.623697E+02 0.779622E+01 66.9 %
dot products : 0.104331E+00 0.130414E-01 0.1 %
geodesic : 0.150989E+00 0.188736E-01 0.2 %
ffm_dgemm : 0.182138E-01 0.227672E-02 0.0 %
fmf_dgemm : 0.131709E+00 0.164636E-01 0.1 %
mmm_dgemm : 0.410080E-03 0.512600E-04 0.0 %
m_diagonalize : 0.905037E-03 0.113130E-03 0.0 %
exchange correlation : 0.105146E+01 0.131433E+00 1.1 %
local pseudopotentials : 0.556431E-01 0.695539E-02 0.1 %
non-local pseudopotentials : 0.857921E-01 0.107240E-01 0.1 %
structure factors : 0.369333E-02 0.461666E-03 0.0 %
phase factors : 0.190735E-04 0.238419E-05 0.0 %
masking and packing : 0.310257E+00 0.387821E-01 0.3 %
queue fft : 0.100924E+01 0.126155E+00 1.1 %
queue fft (serial) : 0.391220E+00 0.489025E-01 0.4 %
queue fft (message passing): 0.589298E+00 0.736623E-01 0.6 %
HFX potential : 0.654683E+02 0.818354E+01 70.2 %
non-local psp FFM : 0.354688E-01 0.443360E-02 0.0 %
non-local psp FMF : 0.449696E-01 0.562119E-02 0.0 %
non-local psp FFM A : 0.413201E-02 0.516502E-03 0.0 %
non-local psp FFM B : 0.218699E-01 0.273374E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 8
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 10:59:36 2021 <<<
Line search:
step= 1.00 grad=-1.1D-08 hess=-4.5D-09 energy= -35.788517 mode=accept
new step= 1.00 predicted energy= -35.788517
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 0.32950582 0.46599758 -0.32803290
2 Cl 17.0000 -1.24640682 0.25723016 -0.77909854
3 Cl 17.0000 1.19284233 -0.33300411 0.83244495
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 116.6058871613
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.0152766043 2.8493822959 -2.0055823880
****************************************************
* *
* 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 Sat Jul 17 10:59:36 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 10:59:58 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3578851723E+02 -0.25643E-07 0.12248E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 11:00:41 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578851723E+02 ( -0.11930E+02/ion)
total orbital energy: -0.9683210906E+01 ( -0.53796E+00/electron)
hartree energy : 0.5595828969E+02 ( 0.31088E+01/electron)
exc-corr energy : -0.6059371813E+01 ( -0.33663E+00/electron)
HF exchange energy : -0.1721915438E+01 ( -0.95662E-01/electron)
ion-ion energy : 0.2662751838E+02 ( 0.88758E+01/ion)
kinetic (planewave) : 0.1490456789E+02 ( 0.82803E+00/electron)
V_local (planewave) : -0.1324391654E+03 ( -0.73577E+01/electron)
V_nl (planewave) : 0.6941559414E+01 ( 0.38564E+00/electron)
V_Coul (planewave) : 0.1119165794E+03 ( 0.62176E+01/electron)
V_xc. (planewave) : -0.7562921353E+01 ( -0.42016E+00/electron)
K.S. HFX energy : -0.3443830877E+01 ( -0.19132E+00/electron)
Virial Coefficient : -0.1418622001E+01
orbital energies:
-0.2284384E+00 ( -6.216eV)
-0.2936723E+00 ( -7.991eV)
-0.3646246E+00 ( -9.922eV) -0.3553428E+00 ( -9.669eV)
-0.3776407E+00 ( -10.276eV) -0.3599477E+00 ( -9.795eV)
-0.4569402E+00 ( -12.434eV) -0.4109340E+00 ( -11.182eV)
-0.4573040E+00 ( -12.444eV) -0.4140901E+00 ( -11.268eV)
-0.5119946E+00 ( -13.932eV) -0.4908107E+00 ( -13.356eV)
-0.6457250E+00 ( -17.571eV) -0.5916113E+00 ( -16.099eV)
-0.9055288E+00 ( -24.641eV) -0.8933668E+00 ( -24.310eV)
-0.9749802E+00 ( -26.531eV) -0.9502587E+00 ( -25.858eV)
Total PSPW energy : -0.3578851723E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0111817560259970
== Center of Charge ==
spin up ( 0.1486, 0.2102, -0.1480 )
spin down ( 0.0432, 0.0611, -0.0430 )
total ( 0.1018, 0.1439, -0.1013 )
ionic ( 0.0990, 0.1400, -0.0985 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0499, -0.0706, 0.0497 ) au
|mu| = 0.0998 au, 0.2535 Debye
Translation force removed: ( -0.00015 -0.00019 0.00015)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000267 0.000430 -0.000180 )
2 Cl ( 0.000007 -0.000100 0.000076 )
3 Cl ( -0.000099 -0.000047 -0.000014 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.562593E-03
|F|/nion = 0.187531E-03
max|Fatom|= 0.537021E-03 ( 0.028eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.222497E+02
main loop : 0.436244E+02
epilogue : 0.183865E+01
total : 0.677127E+02
cputime/step: 0.872488E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.677465E+02 0.135493E+02 100.0 %
i/o time : 0.254167E+01 0.508334E+00 3.8 %
FFTs : 0.393736E+02 0.787473E+01 58.1 %
dot products : 0.105307E+00 0.210614E-01 0.2 %
geodesic : 0.541496E-01 0.108299E-01 0.1 %
ffm_dgemm : 0.682783E-02 0.136557E-02 0.0 %
fmf_dgemm : 0.501766E-01 0.100353E-01 0.1 %
mmm_dgemm : 0.146627E-03 0.293255E-04 0.0 %
m_diagonalize : 0.420093E-03 0.840185E-04 0.0 %
exchange correlation : 0.660096E+00 0.132019E+00 1.0 %
local pseudopotentials : 0.136124E+00 0.272248E-01 0.2 %
non-local pseudopotentials : 0.741985E-01 0.148397E-01 0.1 %
structure factors : 0.195498E-01 0.390997E-02 0.0 %
phase factors : 0.202656E-04 0.405312E-05 0.0 %
masking and packing : 0.219223E+00 0.438445E-01 0.3 %
queue fft : 0.637453E+00 0.127491E+00 0.9 %
queue fft (serial) : 0.244394E+00 0.488788E-01 0.4 %
queue fft (message passing): 0.374213E+00 0.748427E-01 0.6 %
HFX potential : 0.411699E+02 0.823397E+01 60.8 %
non-local psp FFM : 0.231962E-01 0.463924E-02 0.0 %
non-local psp FMF : 0.281284E-01 0.562568E-02 0.0 %
non-local psp FFM A : 0.234388E-02 0.468776E-03 0.0 %
non-local psp FFM B : 0.147052E-01 0.294104E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 11:00:44 2021 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -35.78851723 -4.1D-08 0.00036 0.00021 0.00009 0.00014 4537.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.65244 -0.00004
2 Stretch 1 3 1.65241 -0.00001
3 Bend 2 1 3 128.96835 0.00036
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -35.78851723 -4.1D-08 0.00036 0.00021 0.00009 0.00014 4537.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.65244 -0.00004
2 Stretch 1 3 1.65241 -0.00001
3 Bend 2 1 3 128.96835 0.00036
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 0.32950582 0.46599758 -0.32803290
2 Cl 17.0000 -1.24640682 0.25723016 -0.77909854
3 Cl 17.0000 1.19284233 -0.33300411 0.83244495
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 116.6058871613
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.0152766043 2.8493822959 -2.0055823880
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.65244 -0.08499
2 Stretch 1 3 1.65241 -0.08491
3 Bend 2 1 3 128.96835 19.43176
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.12265 | 1.65244
3 Cl | 1 C | 3.12260 | 1.65241
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 Cl | 128.97
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Task times cpu: 4504.1s wall: 4537.4s
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 Sat Jul 17 11:00:44 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 11:01:06 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3578851725E+02 -0.14006E-07 0.49667E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 11:01:49 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578851725E+02 ( -0.11930E+02/ion)
total orbital energy: -0.9683213266E+01 ( -0.53796E+00/electron)
hartree energy : 0.5595828737E+02 ( 0.31088E+01/electron)
exc-corr energy : -0.6059371901E+01 ( -0.33663E+00/electron)
HF exchange energy : -0.1721915440E+01 ( -0.95662E-01/electron)
ion-ion energy : 0.2662751838E+02 ( 0.88758E+01/ion)
kinetic (planewave) : 0.1490456896E+02 ( 0.82803E+00/electron)
V_local (planewave) : -0.1324391617E+03 ( -0.73577E+01/electron)
V_nl (planewave) : 0.6941557109E+01 ( 0.38564E+00/electron)
V_Coul (planewave) : 0.1119165747E+03 ( 0.62176E+01/electron)
V_xc. (planewave) : -0.7562921471E+01 ( -0.42016E+00/electron)
K.S. HFX energy : -0.3443830880E+01 ( -0.19132E+00/electron)
Virial Coefficient : -0.1418622129E+01
orbital energies:
-0.2284388E+00 ( -6.216eV)
-0.2936727E+00 ( -7.991eV)
-0.3646244E+00 ( -9.922eV) -0.3553426E+00 ( -9.669eV)
-0.3776406E+00 ( -10.276eV) -0.3599476E+00 ( -9.795eV)
-0.4569406E+00 ( -12.434eV) -0.4109342E+00 ( -11.182eV)
-0.4573044E+00 ( -12.444eV) -0.4140903E+00 ( -11.268eV)
-0.5119947E+00 ( -13.932eV) -0.4908108E+00 ( -13.356eV)
-0.6457250E+00 ( -17.571eV) -0.5916112E+00 ( -16.099eV)
-0.9055288E+00 ( -24.641eV) -0.8933668E+00 ( -24.310eV)
-0.9749806E+00 ( -26.531eV) -0.9502590E+00 ( -25.858eV)
Total PSPW energy : -0.3578851725E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0111816450587465
== Center of Charge ==
spin up ( 0.1486, 0.2102, -0.1480 )
spin down ( 0.0432, 0.0611, -0.0430 )
total ( 0.1018, 0.1439, -0.1013 )
ionic ( 0.0990, 0.1400, -0.0985 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0499, -0.0706, 0.0497 ) au
|mu| = 0.0998 au, 0.2536 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.219951E+02
main loop : 0.431609E+02
epilogue : 0.205267E+01
total : 0.672087E+02
cputime/step: 0.863217E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.672424E+02 0.134485E+02 100.0 %
i/o time : 0.275168E+01 0.550335E+00 4.1 %
FFTs : 0.391315E+02 0.782631E+01 58.2 %
dot products : 0.639251E-01 0.127850E-01 0.1 %
geodesic : 0.540459E-01 0.108092E-01 0.1 %
ffm_dgemm : 0.711179E-02 0.142236E-02 0.0 %
fmf_dgemm : 0.498700E-01 0.997400E-02 0.1 %
mmm_dgemm : 0.154972E-03 0.309944E-04 0.0 %
m_diagonalize : 0.433206E-03 0.866411E-04 0.0 %
exchange correlation : 0.661790E+00 0.132358E+00 1.0 %
local pseudopotentials : 0.554910E-01 0.110982E-01 0.1 %
non-local pseudopotentials : 0.537226E-01 0.107445E-01 0.1 %
structure factors : 0.263785E-02 0.527571E-03 0.0 %
phase factors : 0.209798E-04 0.419597E-05 0.0 %
masking and packing : 0.204846E+00 0.409692E-01 0.3 %
queue fft : 0.615887E+00 0.123177E+00 0.9 %
queue fft (serial) : 0.241662E+00 0.483324E-01 0.4 %
queue fft (message passing): 0.355783E+00 0.711566E-01 0.5 %
HFX potential : 0.409060E+02 0.818120E+01 60.8 %
non-local psp FFM : 0.222189E-01 0.444379E-02 0.0 %
non-local psp FMF : 0.281539E-01 0.563078E-02 0.0 %
non-local psp FFM A : 0.240373E-02 0.480745E-03 0.0 %
non-local psp FFM B : 0.139279E-01 0.278559E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 11:01:51 2021 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 4605.3 date: Sat Jul 17 11:01:51 2021
Fixed ion positions: 2 3
Total PSPW energy : -0.3578850297E+02
== Timing ==
cputime in seconds
prologue : 0.219935E+02
main loop : 0.455533E+03
epilogue : 0.203754E+01
total : 0.479564E+03
cputime/step: 0.876026E+01 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 11:09:52 2021 <<<
atom: 1 xyz: 1(-) wall time: 5086.1 date: Sat Jul 17 11:09:52 2021
Fixed ion positions: 2 3
Total PSPW energy : -0.3578850058E+02
== Timing ==
cputime in seconds
prologue : 0.220436E+02
main loop : 0.450720E+03
epilogue : 0.187906E+01
total : 0.474643E+03
cputime/step: 0.866769E+01 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 11:17:49 2021 <<<
atom: 1 xyz: 2(+) wall time: 5562.6 date: Sat Jul 17 11:17:49 2021
Fixed ion positions: 2 3
Total PSPW energy : -0.3578851526E+02
== Timing ==
cputime in seconds
prologue : 0.219835E+02
main loop : 0.454824E+03
epilogue : 0.196336E+01
total : 0.478770E+03
cputime/step: 0.874661E+01 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 11:25:49 2021 <<<
atom: 1 xyz: 2(-) wall time: 6043.1 date: Sat Jul 17 11:25:49 2021
Fixed ion positions: 2 3
Total PSPW energy : -0.3578850994E+02
== Timing ==
cputime in seconds
prologue : 0.219855E+02
main loop : 0.492821E+03
epilogue : 0.185653E+01
total : 0.516663E+03
cputime/step: 0.985642E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 11:34:27 2021 <<<
atom: 1 xyz: 3(+) wall time: 6561.8 date: Sat Jul 17 11:34:28 2021
Fixed ion positions: 2 3
Total PSPW energy : -0.3578850883E+02
== Timing ==
cputime in seconds
prologue : 0.220025E+02
main loop : 0.461185E+03
epilogue : 0.184800E+01
total : 0.485036E+03
cputime/step: 0.886894E+01 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 11:42:34 2021 <<<
atom: 1 xyz: 3(-) wall time: 7048.1 date: Sat Jul 17 11:42:34 2021
Fixed ion positions: 2 3
Total PSPW energy : -0.3578851007E+02
== Timing ==
cputime in seconds
prologue : 0.220032E+02
main loop : 0.459659E+03
epilogue : 0.192266E+01
total : 0.483585E+03
cputime/step: 0.883960E+01 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 11:50:39 2021 <<<
atom: 2 xyz: 1(+) wall time: 7533.5 date: Sat Jul 17 11:50:39 2021
Fixed ion positions: 3
Total PSPW energy : -0.3578850352E+02
== Timing ==
cputime in seconds
prologue : 0.219987E+02
main loop : 0.458034E+03
epilogue : 0.235880E+01
total : 0.482392E+03
cputime/step: 0.880835E+01 ( 52 evalulations, 23 linesearches)
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 11:58:44 2021 <<<
atom: 2 xyz: 1(-) wall time: 8019.5 date: Sat Jul 17 11:58:46 2021
Fixed ion positions: 3
Total PSPW energy : -0.3578850593E+02
== Timing ==
cputime in seconds
prologue : 0.220079E+02
main loop : 0.441412E+03
epilogue : 0.205656E+01
total : 0.465476E+03
cputime/step: 0.882824E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 12:06:33 2021 <<<
atom: 2 xyz: 2(+) wall time: 8487.4 date: Sat Jul 17 12:06:33 2021
Fixed ion positions: 3
Total PSPW energy : -0.3578851576E+02
== Timing ==
cputime in seconds
prologue : 0.220084E+02
main loop : 0.440968E+03
epilogue : 0.185357E+01
total : 0.464830E+03
cputime/step: 0.881936E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 12:14:20 2021 <<<
atom: 2 xyz: 2(-) wall time: 8953.9 date: Sat Jul 17 12:14:20 2021
Fixed ion positions: 3
Total PSPW energy : -0.3578851718E+02
== Timing ==
cputime in seconds
prologue : 0.220056E+02
main loop : 0.442824E+03
epilogue : 0.192188E+01
total : 0.466751E+03
cputime/step: 0.885647E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 12:22:08 2021 <<<
atom: 2 xyz: 3(+) wall time: 9422.3 date: Sat Jul 17 12:22:08 2021
Fixed ion positions: 3
Total PSPW energy : -0.3578851563E+02
== Timing ==
cputime in seconds
prologue : 0.220069E+02
main loop : 0.443600E+03
epilogue : 0.202783E+01
total : 0.467635E+03
cputime/step: 0.887200E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 12:29:58 2021 <<<
atom: 2 xyz: 3(-) wall time: 9891.7 date: Sat Jul 17 12:29:58 2021
Fixed ion positions: 3
Total PSPW energy : -0.3578851520E+02
== Timing ==
cputime in seconds
prologue : 0.220203E+02
main loop : 0.446996E+03
epilogue : 0.189075E+01
total : 0.470907E+03
cputime/step: 0.893993E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 12:37:52 2021 <<<
atom: 3 xyz: 1(+) wall time: 10366.2 date: Sat Jul 17 12:37:52 2021
Total PSPW energy : -0.3578851230E+02
== Timing ==
cputime in seconds
prologue : 0.219934E+02
main loop : 0.446731E+03
epilogue : 0.203386E+01
total : 0.470758E+03
cputime/step: 0.893462E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 12:45:46 2021 <<<
atom: 3 xyz: 1(-) wall time: 10840.1 date: Sat Jul 17 12:45:46 2021
Total PSPW energy : -0.3578851218E+02
== Timing ==
cputime in seconds
prologue : 0.219848E+02
main loop : 0.448598E+03
epilogue : 0.181019E+01
total : 0.472393E+03
cputime/step: 0.897197E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 12:53:40 2021 <<<
atom: 3 xyz: 2(+) wall time: 11314.3 date: Sat Jul 17 12:53:40 2021
Total PSPW energy : -0.3578851294E+02
== Timing ==
cputime in seconds
prologue : 0.220028E+02
main loop : 0.446906E+03
epilogue : 0.192588E+01
total : 0.470835E+03
cputime/step: 0.893812E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 13:01:33 2021 <<<
atom: 3 xyz: 2(-) wall time: 11787.1 date: Sat Jul 17 13:01:33 2021
Total PSPW energy : -0.3578851480E+02
== Timing ==
cputime in seconds
prologue : 0.220040E+02
main loop : 0.447024E+03
epilogue : 0.231052E+01
total : 0.471339E+03
cputime/step: 0.894048E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 13:09:26 2021 <<<
atom: 3 xyz: 3(+) wall time: 12260.2 date: Sat Jul 17 13:09:26 2021
Total PSPW energy : -0.3578851147E+02
== Timing ==
cputime in seconds
prologue : 0.220111E+02
main loop : 0.445784E+03
epilogue : 0.193412E+01
total : 0.469730E+03
cputime/step: 0.891569E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 13:17:18 2021 <<<
atom: 3 xyz: 3(-) wall time: 12732.0 date: Sat Jul 17 13:17:18 2021
Total PSPW energy : -0.3578850941E+02
== Timing ==
cputime in seconds
prologue : 0.220471E+02
main loop : 0.446971E+03
epilogue : 0.204867E+01
total : 0.471067E+03
cputime/step: 0.893942E+01 ( 50 evalulations, 22 linesearches)
== HFX Counters ==
HFX Evalulations = 50
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 13:25:11 2021 <<<
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.3124 -0.0190 0.1462 -0.2367 -0.0366 -0.0534 -0.0956 0.0585
2 -0.0190 0.0960 -0.0892 -0.0244 -0.0323 0.0043 0.0449 -0.0792
3 0.1462 -0.0892 0.1590 -0.0688 -0.0015 -0.0451 -0.0773 0.0861
4 -0.2367 -0.0244 -0.0688 0.2534 0.0267 0.0714 -0.0304 0.0045
5 -0.0366 -0.0323 -0.0015 0.0267 0.0183 0.0001 0.0140 0.0031
6 -0.0534 0.0043 -0.0451 0.0714 0.0001 0.0397 -0.0282 0.0028
7 -0.0956 0.0449 -0.0773 -0.0304 0.0140 -0.0282 0.1031 -0.0592
8 0.0585 -0.0792 0.0861 0.0045 0.0031 0.0028 -0.0592 0.0703
9 -0.0917 0.0811 -0.1362 -0.0200 0.0070 -0.0109 0.0962 -0.0863
9
1 -0.0917
2 0.0811
3 -0.1362
4 -0.0200
5 0.0070
6 -0.0109
7 0.0962
8 -0.0863
9 0.1390
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.7978 [ 3.8321]
d_dipole_x/ = -0.1329 [ -0.6382]
d_dipole_x/ = 0.5085 [ 2.4426]
d_dipole_x/ = -0.5833 [ -2.8015]
d_dipole_x/ = -0.0650 [ -0.3123]
d_dipole_x/ = -0.1873 [ -0.8994]
d_dipole_x/ = -0.3171 [ -1.5229]
d_dipole_x/ = 0.2135 [ 1.0255]
d_dipole_x/ = -0.3714 [ -1.7839]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.1344 [ -0.6454]
d_dipole_y/ = 0.0465 [ 0.2235]
d_dipole_y/ = -0.2041 [ -0.9805]
d_dipole_y/ = 0.0770 [ 0.3697]
d_dipole_y/ = -0.0017 [ -0.0081]
d_dipole_y/ = 0.0705 [ 0.3384]
d_dipole_y/ = 0.0727 [ 0.3494]
d_dipole_y/ = -0.0848 [ -0.4072]
d_dipole_y/ = 0.1533 [ 0.7361]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.5088 [ 2.4439]
d_dipole_z/ = -0.2045 [ -0.9824]
d_dipole_z/ = 0.3176 [ 1.5253]
d_dipole_z/ = -0.3382 [ -1.6245]
d_dipole_z/ = 0.0128 [ 0.0613]
d_dipole_z/ = -0.1069 [ -0.5136]
d_dipole_z/ = -0.2253 [ -1.0824]
d_dipole_z/ = 0.2108 [ 1.0127]
d_dipole_z/ = -0.2707 [ -1.3000]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 6.2267571D-01 8.8060773D-01 -6.1989230D-01 1.2000000D+01
Cl 2 -2.3553674D+00 4.8609452D-01 -1.4722828D+00 3.4968850D+01
Cl 3 2.2541451D+00 -6.2928653D-01 1.5730928D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 2.60372D+01
2 -1.58344D+00 7.99675D+00
3 1.21845D+01 -7.43541D+00 1.32497D+01
4 -1.15547D+01 -1.19291D+00 -3.35940D+00 7.24521D+00
5 -1.78774D+00 -1.57885D+00 -7.14670D-02 7.63818D-01 5.24703D-01
6 -2.60869D+00 2.10027D-01 -2.20052D+00 2.04292D+00 1.93068D-03 1.13449D+00
7 -4.66478D+00 2.18969D+00 -3.77410D+00 -8.68346D-01 4.01640D-01 -8.07549D-01 2.94738D+00
8 2.85675D+00 -3.86478D+00 4.20367D+00 1.29371D-01 8.82891D-02 8.07628D-02 -1.69202D+00 2.01044D+00
9 -4.47774D+00 3.96142D+00 -6.65121D+00 -5.71980D-01 1.99928D-01 -3.12576D-01 2.75088D+00 -2.46654D+00 3.97527D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -160.93 -122.44 -92.47 65.74 108.42 225.67
1 -0.08049 0.06136 0.06960 -0.00922 0.03396 -0.06489
2 0.01251 -0.12233 0.07273 0.00833 -0.01223 0.15194
3 -0.07943 -0.11635 -0.05770 -0.00017 0.02785 0.15224
4 -0.08264 0.03618 0.06185 0.02175 0.05453 0.02111
5 0.02136 -0.07274 0.08165 -0.09022 0.06367 -0.04799
6 -0.06980 -0.05777 -0.05163 -0.06530 -0.07683 -0.05443
7 -0.08155 0.03464 0.05955 -0.02259 -0.07212 0.02555
8 0.02079 -0.06067 0.07248 0.09987 -0.06981 -0.04590
9 -0.07010 -0.05201 -0.04493 0.07198 0.06985 -0.05297
7 8 9
Frequency 352.38 683.90 1054.20
1 -0.06697 0.11141 0.21424
2 -0.10196 0.16280 -0.05211
3 0.06368 -0.11044 0.14125
4 -0.07261 -0.07172 -0.04822
5 0.03675 -0.01738 -0.00565
6 -0.06518 -0.01197 -0.01417
7 0.09622 0.02926 -0.02685
8 -0.00291 -0.04132 0.02368
9 0.04427 0.05389 -0.03505
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -160.930 || -0.048 0.010 -0.042
2 -122.441 || 0.020 -0.040 -0.028
3 -92.471 || -0.009 -0.009 0.009
4 65.740 || -0.007 -0.001 -0.006
5 108.417 || 0.016 -0.004 0.009
6 225.670 || 0.040 -0.095 -0.090
7 352.385 || -0.014 -0.024 0.023
8 683.899 || 0.087 0.109 -0.078
9 1054.203 || 1.477 -0.356 0.974
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -160.930 || 0.000179 0.004 0.174 0.112
2 -122.441 || 0.000120 0.003 0.117 0.075
3 -92.471 || 0.000011 0.000 0.011 0.007
4 65.740 || 0.000004 0.000 0.004 0.002
5 108.417 || 0.000015 0.000 0.015 0.009
6 225.670 || 0.000812 0.019 0.791 0.509
7 352.385 || 0.000055 0.001 0.054 0.035
8 683.899 || 0.001110 0.026 1.083 0.697
9 1054.203 || 0.141117 3.256 137.568 88.553
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.1906D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 2.63779D+01
2 -1.19206D+00 7.56383D+00
3 1.22364D+01 -8.06293D+00 1.31863D+01
4 -1.13096D+01 -1.37927D+00 -3.35606D+00 7.25653D+00
5 -2.07774D+00 -1.00577D+00 1.35818D-01 7.00232D-01 4.37780D-01
6 -2.65760D+00 4.28266D-01 -1.54100D+00 2.33807D+00 -1.44593D-01 1.12354D+00
7 -4.14256D+00 2.07758D+00 -3.81206D+00 -6.31338D-01 5.16907D-01 -7.81246D-01 3.05805D+00
8 2.77605D+00 -3.42513D+00 4.58745D+00 1.07743D-01 1.51398D-01 -1.06286D-01 -1.73395D+00 1.85505D+00
9 -4.51053D+00 4.29500D+00 -6.18355D+00 -3.72083D-01 6.50303D-02 -2.20821D-01 3.01435D+00 -2.58105D+00 3.84315D+00
center of mass
--------------
x = 0.04799359 y = 0.06785684 z = -0.04776184
moments of inertia (a.u.)
------------------
197.796781121197 83.327200535480 -240.818564870464
83.327200535480 542.903269545529 65.927712158734
-240.818564870464 65.927712158734 407.184063131748
Rotational Constants
--------------------
A= 3.248456 cm-1 ( 4.673699 K)
B= 0.108389 cm-1 ( 0.155944 K)
C= 0.104889 cm-1 ( 0.150908 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 2.993 kcal/mol ( 0.004770 au)
Thermal correction to Energy = 5.088 kcal/mol ( 0.008108 au)
Thermal correction to Enthalpy = 5.680 kcal/mol ( 0.009052 au)
Total Entropy = 63.946 cal/mol-K
- Translational = 39.107 cal/mol-K (mol. weight = 81.9377)
- Rotational = 23.285 cal/mol-K (symmetry # = 1)
- Vibrational = 1.554 cal/mol-K
Cv (constant volume heat capacity) = 8.701 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 2.743 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 -0.00667 0.07794 0.06135 0.08662 -0.02703 0.03682
2 0.04930 0.00691 0.04199 -0.19556 0.03915 0.03122
3 -0.05520 0.03992 -0.00960 -0.19353 -0.05739 -0.00960
4 -0.01523 0.07782 0.04362 0.00516 -0.03424 0.08279
5 0.00233 -0.03272 0.15728 0.00073 0.01101 -0.03181
6 -0.00355 0.05868 -0.00105 0.00022 -0.01919 -0.14104
7 0.01897 0.12401 0.00162 0.00327 0.04557 -0.00108
8 0.16150 -0.00041 -0.00310 -0.00093 -0.01760 0.00145
9 0.00298 0.00061 0.00379 0.00248 -0.15047 -0.00191
7 8 9
P.Frequency 351.06 689.85 1053.84
1 -0.06817 0.11400 0.21498
2 -0.09619 0.16264 -0.05134
3 0.06765 -0.11491 0.14135
4 -0.07244 -0.06936 -0.04789
5 0.03687 -0.01579 -0.00634
6 -0.06720 -0.01326 -0.01371
7 0.09583 0.03024 -0.02588
8 -0.00386 -0.04003 0.02396
9 0.04399 0.05269 -0.03479
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.015 0.006 0.017
2 -0.000 || -0.059 0.005 -0.049
3 -0.000 || 0.002 -0.002 0.024
4 0.000 || -0.041 0.095 0.092
5 0.000 || -0.022 0.024 -0.003
6 0.000 || -0.009 0.027 0.014
7 351.062 || -0.011 -0.026 0.021
8 689.852 || 0.082 0.111 -0.080
9 1053.844 || 1.476 -0.356 0.973
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000024 0.001 0.023 0.015
2 -0.000 || 0.000259 0.006 0.252 0.162
3 -0.000 || 0.000024 0.001 0.024 0.015
4 0.000 || 0.000839 0.019 0.818 0.527
5 0.000 || 0.000047 0.001 0.046 0.030
6 0.000 || 0.000043 0.001 0.042 0.027
7 351.062 || 0.000054 0.001 0.052 0.034
8 689.852 || 0.001105 0.025 1.077 0.693
9 1053.844 || 0.141028 3.254 137.481 88.497
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 8576.1s wall: 8671.3s
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 Sat Jul 17 13:25:15 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX alpha orbitals: 1 2 3 4 5 6 7 8 9 10
- HFX beta orbitals : 11 12 13 14 15 16 17 18
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
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
total charge: 0.000
atomic composition:
C : 1 Cl : 2
number of electrons: spin up= 10 ( 10 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 10 ( 10 per task) down= 8 ( 8 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 Sat Jul 17 13:25:37 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3578851726E+02 -0.10342E-07 0.23347E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Jul 17 13:26:21 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 10.00000 down= 8.00000 (real space)
total energy : -0.3578851726E+02 ( -0.11930E+02/ion)
total orbital energy: -0.9683215625E+01 ( -0.53796E+00/electron)
hartree energy : 0.5595828503E+02 ( 0.31088E+01/electron)
exc-corr energy : -0.6059371969E+01 ( -0.33663E+00/electron)
HF exchange energy : -0.1721915424E+01 ( -0.95662E-01/electron)
ion-ion energy : 0.2662751838E+02 ( 0.88758E+01/ion)
kinetic (planewave) : 0.1490457006E+02 ( 0.82803E+00/electron)
V_local (planewave) : -0.1324391583E+03 ( -0.73577E+01/electron)
V_nl (planewave) : 0.6941554985E+01 ( 0.38564E+00/electron)
V_Coul (planewave) : 0.1119165701E+03 ( 0.62176E+01/electron)
V_xc. (planewave) : -0.7562921558E+01 ( -0.42016E+00/electron)
K.S. HFX energy : -0.3443830848E+01 ( -0.19132E+00/electron)
Virial Coefficient : -0.1418622258E+01
orbital energies:
-0.2284392E+00 ( -6.216eV)
-0.2936732E+00 ( -7.991eV)
-0.3646242E+00 ( -9.922eV) -0.3553425E+00 ( -9.669eV)
-0.3776405E+00 ( -10.276eV) -0.3599474E+00 ( -9.795eV)
-0.4569410E+00 ( -12.434eV) -0.4109344E+00 ( -11.182eV)
-0.4573048E+00 ( -12.444eV) -0.4140905E+00 ( -11.268eV)
-0.5119949E+00 ( -13.932eV) -0.4908109E+00 ( -13.356eV)
-0.6457251E+00 ( -17.571eV) -0.5916112E+00 ( -16.099eV)
-0.9055287E+00 ( -24.641eV) -0.8933667E+00 ( -24.310eV)
-0.9749811E+00 ( -26.531eV) -0.9502594E+00 ( -25.858eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe0-123965.emovecs
- spin, nalpha, nbeta: 2 8 8
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.emovecs
orbital 1 current e=-0.135E-01 (error=0.146E-04) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.138E-01 (error=0.949E-07) iterations 115( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.688E-02 (error=0.104E-05) iterations 121( 94 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.689E-02 (error=0.958E-07) iterations 27( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.220E-01 (error=0.131E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.188E-01 (error=0.520E-06) iterations 121( 58 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.285E-01 (error=0.282E-05) iterations 121( 36 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.194E-01 (error=0.240E-04) iterations 121( 86 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.187E-01 (error=0.928E-07) iterations 99( 4 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.288E-01 (error=0.114E-04) iterations 121( 88 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.286E-01 (error=0.122E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.285E-01 (error=0.125E-05) iterations 121( 36 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.280E-01 (error=0.123E-04) iterations 121( 8 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.273E-01 (error=0.111E-05) iterations 121( 6 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.272E-01 (error=0.265E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.272E-01 (error=0.945E-07) iterations 71( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.289E-01 (error=0.941E-05) iterations 121( 93 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.286E-01 (error=0.172E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.286E-01 (error=0.106E-05) iterations 121( 36 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.286E-01 (error=0.322E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.286E-01 (error=0.991E-07) iterations 23( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.318E-01 (error=0.419E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.286E-01 (error=0.157E-05) iterations 121( 69 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.299E-01 (error=0.867E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.286E-01 (error=0.104E-05) iterations 121( 20 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.286E-01 (error=0.990E-07) iterations 60( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.342E-01 (error=0.336E-05) iterations 121( 85 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.335E-01 (error=0.228E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.344E-01 (error=0.347E-05) iterations 121( 83 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.340E-01 (error=0.799E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.335E-01 (error=0.220E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.333E-01 (error=0.606E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.333E-01 (error=0.162E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.375E-01 (error=0.902E-05) iterations 121( 105 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.365E-01 (error=0.197E-04) iterations 121( 10 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.346E-01 (error=0.284E-05) iterations 121( 84 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.345E-01 (error=0.174E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.345E-01 (error=0.820E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 9 current e=-0.105E+00 (error=0.595E-06) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 9 current e=-0.105E+00 (error=0.504E-07) iterations 6( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e=-0.420E-01 (error=0.366E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e=-0.473E-01 (error=0.899E-07) iterations 58( 18 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e=-0.697E-02 (error=0.984E-06) iterations 121( 84 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e=-0.699E-02 (error=0.926E-07) iterations 48( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.123E-01 (error=0.120E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.104E-01 (error=0.945E-07) iterations 89( 23 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.311E-01 (error=0.573E-04) iterations 121( 103 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.246E-01 (error=0.532E-05) iterations 121( 88 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.321E-01 (error=0.101E-04) iterations 121( 60 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.257E-01 (error=0.369E-04) iterations 121( 83 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.244E-01 (error=0.221E-06) iterations 121( 16 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.244E-01 (error=0.900E-07) iterations 3( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.327E-01 (error=0.293E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.312E-01 (error=0.374E-06) iterations 121( 30 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.322E-01 (error=0.638E-05) iterations 121( 60 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.316E-01 (error=0.801E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.314E-01 (error=0.141E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.313E-01 (error=0.124E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.312E-01 (error=0.969E-07) iterations 85( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.333E-01 (error=0.471E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.317E-01 (error=0.957E-06) iterations 121( 26 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.325E-01 (error=0.567E-05) iterations 121( 61 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.321E-01 (error=0.859E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.318E-01 (error=0.165E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.317E-01 (error=0.643E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.317E-01 (error=0.977E-07) iterations 79( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.372E-01 (error=0.411E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.333E-01 (error=0.584E-05) iterations 121( 81 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.328E-01 (error=0.568E-05) iterations 121( 64 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.327E-01 (error=0.239E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.327E-01 (error=0.880E-07) iterations 4( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.3450989E-01 ( 0.939eV) 0.3269305E-01 ( 0.890eV)
0.3329407E-01 ( 0.906eV) 0.3170916E-01 ( 0.863eV)
0.2859829E-01 ( 0.778eV) 0.3123211E-01 ( 0.850eV)
0.2855030E-01 ( 0.777eV) 0.2441789E-01 ( 0.664eV)
0.2720871E-01 ( 0.740eV) 0.1044151E-01 ( 0.284eV)
0.1874271E-01 ( 0.510eV) -0.6991569E-02 ( -0.190eV)
-0.6891487E-02 ( -0.188eV) -0.4734830E-01 ( -1.288eV)
-0.1376102E-01 ( -0.374eV) -0.1051775E+00 ( -2.862eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.emovecs
Total PSPW energy : -0.3578851726E+02
=== Spin Contamination ===
= 2.0000000000000000
= 2.0111815341526187
== Center of Charge ==
spin up ( 0.1486, 0.2102, -0.1480 )
spin down ( 0.0432, 0.0611, -0.0430 )
total ( 0.1018, 0.1439, -0.1013 )
ionic ( 0.0990, 0.1400, -0.0985 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0499, -0.0707, 0.0498 ) au
|mu| = 0.0998 au, 0.2536 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
== Timing ==
cputime in seconds
prologue : 0.219690E+02
main loop : 0.132810E+05
epilogue : 0.177729E+01
total : 0.133048E+05
cputime/step: 0.265620E+04 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.133048E+05 0.266096E+04 100.0 %
i/o time : 0.439347E+01 0.878695E+00 0.0 %
FFTs : 0.117850E+05 0.235699E+04 88.6 %
dot products : 0.242752E+02 0.485504E+01 0.2 %
geodesic : 0.567870E-01 0.113574E-01 0.0 %
ffm_dgemm : 0.739241E-02 0.147848E-02 0.0 %
fmf_dgemm : 0.525732E-01 0.105146E-01 0.0 %
mmm_dgemm : 0.153303E-03 0.306606E-04 0.0 %
m_diagonalize : 0.956058E-03 0.191212E-03 0.0 %
exchange correlation : 0.793346E+00 0.158669E+00 0.0 %
local pseudopotentials : 0.558269E-01 0.111654E-01 0.0 %
non-local pseudopotentials : 0.334958E+02 0.669915E+01 0.3 %
structure factors : 0.359614E+01 0.719228E+00 0.0 %
phase factors : 0.200272E-04 0.400543E-05 0.0 %
masking and packing : 0.235363E+02 0.470725E+01 0.2 %
queue fft : 0.634211E+00 0.126842E+00 0.0 %
queue fft (serial) : 0.242260E+00 0.484519E-01 0.0 %
queue fft (message passing): 0.373884E+00 0.747768E-01 0.0 %
HFX potential : 0.130742E+05 0.261484E+04 98.3 %
non-local psp FFM : 0.140676E+02 0.281351E+01 0.1 %
non-local psp FMF : 0.142572E+02 0.285144E+01 0.1 %
non-local psp FFM A : 0.465680E+01 0.931360E+00 0.0 %
non-local psp FFM B : 0.243912E+01 0.487823E+00 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Jul 17 17:07:00 2021 <<<
Task times cpu: 13249.3s wall: 13304.9s
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 Sat Jul 17 17:07:00 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.movecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 10 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: homo-alpha.cube
writing orbital 11 to filename: homo-beta.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 33.044100999832153
>>> JOB COMPLETED AT Sat Jul 17 17:07:33 2021 <<<
Task times cpu: 32.7s wall: 33.0s
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 Sat Jul 17 17:07:33 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-123965.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 : 28.896436214447021
>>> JOB COMPLETED AT Sat Jul 17 17:08:02 2021 <<<
Task times cpu: 28.6s wall: 28.9s
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 47634120 14305144
maximum total K-bytes 47635 14306
maximum total M-bytes 48 15
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: 26391.1s wall: 26575.9s
# MYMACHINENAME: Eric Bylaska - arrow15.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.