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=76466
bylaska@archive.emsl.pnl.gov:chemdb2/35/20/nwchemarrows-2023-1-19-16-5-170566.out-580382-2023-1-19-17:26:24
argument 1 = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-19-16-5-170566.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /Users/bylaska/Projects/Work/RUNARROWS0
scratch_dir /Users/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 170566 ########################
#
# NWChemJobId: 63c89a98b2efd8b5a9544327
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Jan 18 17:18:55 2023
# - adding tag osmiles:ClC(Cl)Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['CHLOROFORM', 'Trichloromethane', '67-66-3', 'Methane, trichloro-', 'Trichlormethan', 'Formyl trichloride', 'Trichloroform', 'Methenyl trichloride', 'Methyl trichloride', 'Methane trichloride', 'Chloroforme', 'CHCl3', 'R 20 (Refri
#
# - queue_number = 170566
# - mformula = C1Cl3H1
# - name = C(Cl)(Cl)Cl
# - smiles = ClC(Cl)Cl
# - csmiles = ClC(Cl)Cl
# - InChI = InChI=1S/CHCl3/c2-1(3)4/h1H
# - InChIKey = HEDRZPFGACZZDS-UHFFFAOYSA-N
# - pubchem_cid = 6212
# - pubchem_smiles = C(Cl)(Cl)Cl
# - pubchem_iupac = chloroform
# - pubchem_synonym0 = CHLOROFORM
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = -1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
# H
#
#
#
#
#
#
# \
# \
# \
# \
# |
# \
# \
# \
# \
# \
# \
# \
# |
# \
# \
# \_________________________ Cl
# __/|
# _/ |
# __/ |
# __/ |
# __/ |
# _/ |
# __/ |
# __/ |
# |
# |
# |
# Cl |
# |
# |
# |
# |
#
#
#
#
#
#
#
#
# Cl
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=C1Cl3H1 charge=-1 mult=2"
#machinejob:Shirky
#vtag= osmiles:ClC(Cl)Cl:osmiles
echo
start pspw-pbe-170566
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
C -0.081286 -0.250442 0.368618
Cl 1.664108 -0.078371 0.208042
Cl -0.853311 1.315515 0.599995
H -0.277603 -0.855365 1.258973
Cl -0.764541 -1.094572 -1.017890
end
nwpw
cutoff 50.0
mult 2
xc pbe96
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-pbe-170566.emovecs
orbital 1 lumo-alpha.cube
orbital 123456789 lumo-beta.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 170566 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = Erics-MacBook-Pro-2.local
program = /Users/bylaska/bin/nwchem
date = Thu Jan 19 16:05:53 2023
compiled = Fri_Dec_16_22:34:12_2022
source = /Users/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cda37
ga revision = 5.8.0
use scalapack = F
input = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-19-16-5-170566.nw
prefix = pspw-pbe-170566.
data base = /Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /Users/bylaska/Projects/Work/RUNARROWS0
0 scratch = /Users/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=C1Cl3H1 charge=-1 mult=2
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
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 -0.08164864 -0.25157488 0.37028731
2 Cl 17.0000 1.66374536 -0.07950388 0.20971131
3 Cl 17.0000 -0.85367364 1.31438212 0.60166431
4 H 1.0000 -0.27796564 -0.85649788 1.26064231
5 Cl 17.0000 -0.76490364 -1.09570488 -1.01622069
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 264.3558071502
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 1.76119
2 Stretch 1 3 1.76119
3 Stretch 1 4 1.09417
4 Stretch 1 5 1.76119
5 Bend 2 1 3 111.07134
6 Bend 2 1 4 107.81946
7 Bend 2 1 5 111.07076
8 Bend 3 1 4 107.81963
9 Bend 3 1 5 111.07136
10 Bend 4 1 5 107.81964
XYZ format geometry
-------------------
5
geometry
C -0.08164864 -0.25157488 0.37028731
Cl 1.66374536 -0.07950388 0.20971131
Cl -0.85367364 1.31438212 0.60166431
H -0.27796564 -0.85649788 1.26064231
Cl -0.76490364 -1.09570488 -1.01622069
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.32817 | 1.76119
3 Cl | 1 C | 3.32816 | 1.76119
4 H | 1 C | 2.06768 | 1.09417
5 Cl | 1 C | 3.32817 | 1.76119
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 Cl | 111.07
2 Cl | 1 C | 4 H | 107.82
2 Cl | 1 C | 5 Cl | 111.07
3 Cl | 1 C | 4 H | 107.82
3 Cl | 1 C | 5 Cl | 111.07
4 H | 1 C | 5 Cl | 107.82
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=C1Cl3H1 charge=-1 mult=2
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 4 5
6 7 8 9 10
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 -0.08164864 -0.25157488 0.37028731
2 Cl 17.0000 1.66374536 -0.07950388 0.20971131
3 Cl 17.0000 -0.85367364 1.31438212 0.60166431
4 H 1.0000 -0.27796564 -0.85649788 1.26064231
5 Cl 17.0000 -0.76490364 -1.09570488 -1.01622069
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 264.3558071502
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:05:53 2023 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /Users/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: /Users/bylaska/Projects/Work/RUNARROWS0/Cl.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/H.vpp
random planewave guess, initial psi:pspw-pbe-170566.movecs
- spin, nalpha, nbeta: 2 14 13
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
- exact norm=0.270000E+02 norm=0.182110E+02 corrected norm=0.270000E+02 (error=0.878904E+01)
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.278 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 4361 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 1800 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:05:56 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.5012047104E+02 -0.45486E+00 0.31175E+01
- 10 steepest descent iterations performed
20 -0.5148875352E+02 -0.35777E-01 0.21476E-01
- 10 steepest descent iterations performed
30 -0.5166885173E+02 -0.22554E-02 0.26838E-02
40 -0.5168330683E+02 -0.92702E-03 0.20449E-03
50 -0.5168585754E+02 -0.63199E-04 0.22549E-04
60 -0.5168622938E+02 -0.24542E-04 0.34555E-05
70 -0.5168643952E+02 -0.26901E-04 0.68981E-05
- 10 steepest descent iterations performed
80 -0.5168659208E+02 -0.13047E-04 0.92744E-06
90 -0.5168672376E+02 -0.94161E-05 0.56765E-05
100 -0.5168679201E+02 -0.26068E-05 0.53255E-05
110 -0.5168680173E+02 -0.63480E-06 0.12506E-06
120 -0.5168680446E+02 -0.78375E-07 0.34856E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:06:18 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5168680446E+02 ( -0.10337E+02/ion)
total orbital energy: -0.9854591293E+01 ( -0.36498E+00/electron)
hartree energy : 0.1033481945E+03 ( 0.38277E+01/electron)
exc-corr energy : -0.1139203173E+02 ( -0.42193E+00/electron)
ion-ion energy : 0.5870718683E+02 ( 0.11741E+02/ion)
kinetic (planewave) : 0.2089697392E+02 ( 0.77396E+00/electron)
V_local (planewave) : -0.2337620827E+03 ( -0.86579E+01/electron)
V_nl (planewave) : 0.1051495481E+02 ( 0.38944E+00/electron)
V_Coul (planewave) : 0.2066963889E+03 ( 0.76554E+01/electron)
V_xc. (planewave) : -0.1420082620E+02 ( -0.52596E+00/electron)
Virial Coefficient : -0.1471579824E+01
orbital energies:
0.1043591E-01 ( 0.284eV)
-0.1793529E+00 ( -4.880eV) -0.1789024E+00 ( -4.868eV)
-0.1950071E+00 ( -5.306eV) -0.1942349E+00 ( -5.285eV)
-0.1981450E+00 ( -5.392eV) -0.1975492E+00 ( -5.376eV)
-0.1984594E+00 ( -5.400eV) -0.1979874E+00 ( -5.388eV)
-0.2258223E+00 ( -6.145eV) -0.2253767E+00 ( -6.133eV)
-0.2258478E+00 ( -6.146eV) -0.2254809E+00 ( -6.136eV)
-0.3453145E+00 ( -9.397eV) -0.3439916E+00 ( -9.361eV)
-0.3467776E+00 ( -9.436eV) -0.3447017E+00 ( -9.380eV)
-0.3740348E+00 ( -10.178eV) -0.3689926E+00 ( -10.041eV)
-0.5028500E+00 ( -13.683eV) -0.5024406E+00 ( -13.672eV)
-0.6817208E+00 ( -18.551eV) -0.6824456E+00 ( -18.570eV)
-0.6821613E+00 ( -18.563eV) -0.6827871E+00 ( -18.580eV)
-0.7827139E+00 ( -21.299eV) -0.7819292E+00 ( -21.278eV)
Total PSPW energy : -0.5168680446E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75054506871409288
== Center of Charge ==
spin up ( -0.0104, -0.0524, 0.0930 )
spin down ( -0.0182, -0.0561, 0.0828 )
total ( -0.0142, -0.0542, 0.0881 )
ionic ( -0.0210, -0.0646, 0.0951 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1621, -0.2145, 0.0896 ) au
|mu| = 0.2834 au, 0.7203 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.241492E+01
main loop : 0.223331E+02
epilogue : 0.818090E-01
total : 0.248298E+02
cputime/step: 0.722753E-01 ( 309 evalulations, 120 linesearches)
Time spent doing total step percent
total time : 0.248323E+02 0.803634E-01 100.0 %
i/o time : 0.133666E+01 0.432577E-02 5.4 %
FFTs : 0.724018E+01 0.234310E-01 29.2 %
dot products : 0.863360E+00 0.279404E-02 3.5 %
geodesic : 0.163194E+01 0.528137E-02 6.6 %
ffm_dgemm : 0.227360E+00 0.735794E-03 0.9 %
fmf_dgemm : 0.112298E+01 0.363423E-02 4.5 %
mmm_dgemm : 0.201729E-01 0.652846E-04 0.1 %
m_diagonalize : 0.105129E-01 0.340223E-04 0.0 %
exchange correlation : 0.584102E+01 0.189030E-01 23.5 %
local pseudopotentials : 0.395900E-02 0.128123E-04 0.0 %
non-local pseudopotentials : 0.761602E+00 0.246473E-02 3.1 %
structure factors : 0.290308E-01 0.939508E-04 0.1 %
phase factors : 0.800000E-05 0.258900E-07 0.0 %
masking and packing : 0.159132E+01 0.514990E-02 6.4 %
queue fft : 0.673568E+01 0.217983E-01 27.1 %
queue fft (serial) : 0.279072E+01 0.903146E-02 11.2 %
queue fft (message passing): 0.376486E+01 0.121840E-01 15.2 %
non-local psp FFM : 0.334939E+00 0.108395E-02 1.3 %
non-local psp FMF : 0.392615E+00 0.127060E-02 1.6 %
non-local psp FFM A : 0.382326E-01 0.123730E-03 0.2 %
non-local psp FFM B : 0.234257E+00 0.758113E-03 0.9 %
>>> JOB COMPLETED AT Thu Jan 19 16:06:18 2023 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:06:18 2023 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/Cl.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/H.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-170566.movecs
new_filename: pspw-pbe-170566.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
converting .... psi: 4 spin: 2
converting .... psi: 5 spin: 2
converting .... psi: 6 spin: 2
converting .... psi: 7 spin: 2
converting .... psi: 8 spin: 2
converting .... psi: 9 spin: 2
converting .... psi: 10 spin: 2
converting .... psi: 11 spin: 2
converting .... psi: 12 spin: 2
converting .... psi: 13 spin: 2
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 12721 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 5120 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:06:36 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5173761356E+02 -0.61253E-04 0.15998E-02
20 -0.5173844024E+02 -0.10091E-03 0.12200E-04
- 10 steepest descent iterations performed
30 -0.5173899504E+02 -0.40839E-04 0.40081E-05
40 -0.5173955336E+02 -0.47069E-04 0.12421E-04
- 10 steepest descent iterations performed
50 -0.5173997461E+02 -0.27859E-04 0.38028E-05
60 -0.5174039051E+02 -0.56540E-04 0.10483E-04
- 10 steepest descent iterations performed
70 -0.5174076883E+02 -0.21189E-04 0.34154E-05
80 -0.5174098625E+02 -0.13833E-04 0.60901E-05
90 -0.5174135430E+02 -0.10912E-04 0.18867E-04
100 -0.5174140011E+02 -0.19839E-05 0.52517E-06
110 -0.5174141191E+02 -0.80327E-06 0.12101E-06
120 -0.5174141822E+02 -0.50617E-06 0.78486E-07
130 -0.5174142329E+02 -0.39212E-06 0.14274E-06
140 -0.5174142653E+02 -0.34169E-06 0.10618E-06
150 -0.5174142899E+02 -0.19429E-06 0.93009E-07
160 -0.5174143034E+02 -0.97920E-07 0.35959E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:08:27 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5174143034E+02 ( -0.10348E+02/ion)
total orbital energy: -0.1016567848E+02 ( -0.37651E+00/electron)
hartree energy : 0.1031061272E+03 ( 0.38187E+01/electron)
exc-corr energy : -0.1141702965E+02 ( -0.42285E+00/electron)
ion-ion energy : 0.5870718683E+02 ( 0.11741E+02/ion)
kinetic (planewave) : 0.2106425569E+02 ( 0.78016E+00/electron)
V_local (planewave) : -0.2334099218E+03 ( -0.86448E+01/electron)
V_nl (planewave) : 0.1020795139E+02 ( 0.37807E+00/electron)
V_Coul (planewave) : 0.2062122543E+03 ( 0.76375E+01/electron)
V_xc. (planewave) : -0.1424021811E+02 ( -0.52742E+00/electron)
Virial Coefficient : -0.1482603260E+01
orbital energies:
-0.8475552E-03 ( -0.023eV)
-0.1909121E+00 ( -5.195eV) -0.1904365E+00 ( -5.182eV)
-0.2061832E+00 ( -5.611eV) -0.2056946E+00 ( -5.597eV)
-0.2096579E+00 ( -5.705eV) -0.2090301E+00 ( -5.688eV)
-0.2097871E+00 ( -5.709eV) -0.2091827E+00 ( -5.692eV)
-0.2371428E+00 ( -6.453eV) -0.2366578E+00 ( -6.440eV)
-0.2372296E+00 ( -6.455eV) -0.2367477E+00 ( -6.442eV)
-0.3581433E+00 ( -9.746eV) -0.3569807E+00 ( -9.714eV)
-0.3583159E+00 ( -9.750eV) -0.3571583E+00 ( -9.719eV)
-0.3844001E+00 ( -10.460eV) -0.3818914E+00 ( -10.392eV)
-0.5135249E+00 ( -13.974eV) -0.5128274E+00 ( -13.955eV)
-0.6948874E+00 ( -18.909eV) -0.6942462E+00 ( -18.892eV)
-0.6951253E+00 ( -18.915eV) -0.6945134E+00 ( -18.899eV)
-0.7927571E+00 ( -21.572eV) -0.7913972E+00 ( -21.535eV)
Total PSPW energy : -0.5174143034E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75009123298167601
== Center of Charge ==
spin up ( 0.0221, -0.0230, 0.1166 )
spin down ( -0.0186, -0.0566, 0.0829 )
total ( 0.0024, -0.0392, 0.1003 )
ionic ( -0.0210, -0.0646, 0.0951 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6091, -0.6187, -0.2399 ) au
|mu| = 0.9008 au, 2.2894 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.179753E+02
main loop : 0.111286E+03
epilogue : 0.201132E+00
total : 0.129462E+03
cputime/step: 0.288306E+00 ( 386 evalulations, 160 linesearches)
Time spent doing total step percent
total time : 0.129465E+03 0.335401E+00 100.0 %
i/o time : 0.235199E+01 0.609323E-02 1.8 %
FFTs : 0.314336E+02 0.814342E-01 24.3 %
dot products : 0.336576E+01 0.871958E-02 2.6 %
geodesic : 0.735895E+01 0.190646E-01 5.7 %
ffm_dgemm : 0.826448E+00 0.214106E-02 0.6 %
fmf_dgemm : 0.566942E+01 0.146876E-01 4.4 %
mmm_dgemm : 0.439575E-01 0.113879E-03 0.0 %
m_diagonalize : 0.190589E-01 0.493754E-04 0.0 %
exchange correlation : 0.248114E+02 0.642783E-01 19.2 %
local pseudopotentials : 0.963700E-02 0.249663E-04 0.0 %
non-local pseudopotentials : 0.493879E+01 0.127948E-01 3.8 %
structure factors : 0.186030E+00 0.481943E-03 0.1 %
phase factors : 0.179990E-04 0.466295E-07 0.0 %
masking and packing : 0.820319E+01 0.212518E-01 6.3 %
queue fft : 0.374105E+02 0.969183E-01 28.9 %
queue fft (serial) : 0.137970E+02 0.357436E-01 10.7 %
queue fft (message passing): 0.225602E+02 0.584462E-01 17.4 %
non-local psp FFM : 0.156472E+01 0.405367E-02 1.2 %
non-local psp FMF : 0.304319E+01 0.788391E-02 2.4 %
non-local psp FFM A : 0.168304E+00 0.436022E-03 0.1 %
non-local psp FFM B : 0.119642E+01 0.309955E-02 0.9 %
>>> JOB COMPLETED AT Thu Jan 19 16:08:28 2023 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:08:28 2023 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/Cl.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/H.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-170566.movecs
new_filename: pspw-pbe-170566.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
converting .... psi: 4 spin: 2
converting .... psi: 5 spin: 2
converting .... psi: 6 spin: 2
converting .... psi: 7 spin: 2
converting .... psi: 8 spin: 2
converting .... psi: 9 spin: 2
converting .... psi: 10 spin: 2
converting .... psi: 11 spin: 2
converting .... psi: 12 spin: 2
converting .... psi: 13 spin: 2
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 24042 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 9384 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:08:48 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175405175E+02 -0.80327E-05 0.14716E-03
20 -0.5175413785E+02 -0.66766E-05 0.43051E-06
30 -0.5175417897E+02 -0.28746E-05 0.37895E-06
40 -0.5175420339E+02 -0.20860E-05 0.34245E-06
50 -0.5175421825E+02 -0.97434E-06 0.41656E-06
60 -0.5175422436E+02 -0.34073E-06 0.15229E-06
70 -0.5175422607E+02 -0.92554E-07 0.19866E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:10:31 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175422607E+02 ( -0.10351E+02/ion)
total orbital energy: -0.1019718566E+02 ( -0.37767E+00/electron)
hartree energy : 0.1030892457E+03 ( 0.38181E+01/electron)
exc-corr energy : -0.1142011005E+02 ( -0.42297E+00/electron)
ion-ion energy : 0.5870718683E+02 ( 0.11741E+02/ion)
kinetic (planewave) : 0.2105128280E+02 ( 0.77968E+00/electron)
V_local (planewave) : -0.2334632015E+03 ( -0.86468E+01/electron)
V_nl (planewave) : 0.1028137018E+02 ( 0.38079E+00/electron)
V_Coul (planewave) : 0.2061784913E+03 ( 0.76362E+01/electron)
V_xc. (planewave) : -0.1424512849E+02 ( -0.52760E+00/electron)
Virial Coefficient : -0.1484397353E+01
orbital energies:
-0.1590298E-02 ( -0.043eV)
-0.1917569E+00 ( -5.218eV) -0.1912760E+00 ( -5.205eV)
-0.2071292E+00 ( -5.636eV) -0.2066398E+00 ( -5.623eV)
-0.2104989E+00 ( -5.728eV) -0.2098651E+00 ( -5.711eV)
-0.2106563E+00 ( -5.732eV) -0.2100421E+00 ( -5.716eV)
-0.2379889E+00 ( -6.476eV) -0.2374939E+00 ( -6.463eV)
-0.2380931E+00 ( -6.479eV) -0.2376014E+00 ( -6.466eV)
-0.3592810E+00 ( -9.777eV) -0.3580547E+00 ( -9.743eV)
-0.3594712E+00 ( -9.782eV) -0.3582561E+00 ( -9.749eV)
-0.3855604E+00 ( -10.492eV) -0.3830643E+00 ( -10.424eV)
-0.5149727E+00 ( -14.013eV) -0.5141910E+00 ( -13.992eV)
-0.6969943E+00 ( -18.966eV) -0.6962499E+00 ( -18.946eV)
-0.6972715E+00 ( -18.974eV) -0.6965533E+00 ( -18.954eV)
-0.7940211E+00 ( -21.607eV) -0.7926123E+00 ( -21.568eV)
Total PSPW energy : -0.5175422607E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75008025841084347
== Center of Charge ==
spin up ( 0.0256, -0.0214, 0.1185 )
spin down ( -0.0187, -0.0566, 0.0830 )
total ( 0.0042, -0.0384, 0.1014 )
ionic ( -0.0210, -0.0646, 0.0951 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6578, -0.6399, -0.2682 ) au
|mu| = 0.9561 au, 2.4301 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.204378E+02
main loop : 0.103104E+03
epilogue : 0.399348E+00
total : 0.123941E+03
cputime/step: 0.665185E+00 ( 155 evalulations, 70 linesearches)
Time spent doing total step percent
total time : 0.123943E+03 0.799635E+00 100.0 %
i/o time : 0.458380E+01 0.295729E-01 3.7 %
FFTs : 0.295766E+02 0.190817E+00 23.9 %
dot products : 0.234279E+01 0.151147E-01 1.9 %
geodesic : 0.638378E+01 0.411857E-01 5.2 %
ffm_dgemm : 0.552446E+00 0.356417E-02 0.4 %
fmf_dgemm : 0.537701E+01 0.346904E-01 4.3 %
mmm_dgemm : 0.241410E-01 0.155748E-03 0.0 %
m_diagonalize : 0.849296E-02 0.547933E-04 0.0 %
exchange correlation : 0.235931E+02 0.152214E+00 19.0 %
local pseudopotentials : 0.199770E-01 0.128884E-03 0.0 %
non-local pseudopotentials : 0.506150E+01 0.326548E-01 4.1 %
structure factors : 0.185690E+00 0.119800E-02 0.1 %
phase factors : 0.229990E-04 0.148381E-06 0.0 %
masking and packing : 0.779391E+01 0.502833E-01 6.3 %
queue fft : 0.373191E+02 0.240769E+00 30.1 %
queue fft (serial) : 0.137402E+02 0.886464E-01 11.1 %
queue fft (message passing): 0.226526E+02 0.146146E+00 18.3 %
non-local psp FFM : 0.125313E+01 0.808471E-02 1.0 %
non-local psp FMF : 0.342007E+01 0.220650E-01 2.8 %
non-local psp FFM A : 0.139920E+00 0.902712E-03 0.1 %
non-local psp FFM B : 0.990949E+00 0.639322E-02 0.8 %
>>> JOB COMPLETED AT Thu Jan 19 16:10:32 2023 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:10:32 2023 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/Cl.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/H.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-170566.movecs
new_filename: pspw-pbe-170566.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
converting .... psi: 4 spin: 2
converting .... psi: 5 spin: 2
converting .... psi: 6 spin: 2
converting .... psi: 7 spin: 2
converting .... psi: 8 spin: 2
converting .... psi: 9 spin: 2
converting .... psi: 10 spin: 2
converting .... psi: 11 spin: 2
converting .... psi: 12 spin: 2
converting .... psi: 13 spin: 2
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:10:54 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175507028E+02 -0.16669E-05 0.60763E-05
20 -0.5175508354E+02 -0.89703E-06 0.63141E-07
30 -0.5175508915E+02 -0.39483E-06 0.22996E-07
40 -0.5175509237E+02 -0.31800E-06 0.31323E-07
50 -0.5175509539E+02 -0.24675E-06 0.75970E-07
60 -0.5175509685E+02 -0.99080E-07 0.37285E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:13:08 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175509685E+02 ( -0.10351E+02/ion)
total orbital energy: -0.1020591805E+02 ( -0.37800E+00/electron)
hartree energy : 0.1030820152E+03 ( 0.38179E+01/electron)
exc-corr energy : -0.1142165917E+02 ( -0.42302E+00/electron)
ion-ion energy : 0.5870718683E+02 ( 0.11741E+02/ion)
kinetic (planewave) : 0.2105431952E+02 ( 0.77979E+00/electron)
V_local (planewave) : -0.2334604618E+03 ( -0.86467E+01/electron)
V_nl (planewave) : 0.1028350257E+02 ( 0.38087E+00/electron)
V_Coul (planewave) : 0.2061640304E+03 ( 0.76357E+01/electron)
V_xc. (planewave) : -0.1424730873E+02 ( -0.52768E+00/electron)
Virial Coefficient : -0.1484742242E+01
orbital energies:
-0.1781578E-02 ( -0.048eV)
-0.1920863E+00 ( -5.227eV) -0.1916026E+00 ( -5.214eV)
-0.2074605E+00 ( -5.645eV) -0.2069735E+00 ( -5.632eV)
-0.2108221E+00 ( -5.737eV) -0.2101887E+00 ( -5.720eV)
-0.2109887E+00 ( -5.741eV) -0.2103721E+00 ( -5.725eV)
-0.2383134E+00 ( -6.485eV) -0.2378138E+00 ( -6.471eV)
-0.2384222E+00 ( -6.488eV) -0.2379291E+00 ( -6.474eV)
-0.3596231E+00 ( -9.786eV) -0.3583831E+00 ( -9.752eV)
-0.3598260E+00 ( -9.791eV) -0.3585966E+00 ( -9.758eV)
-0.3859030E+00 ( -10.501eV) -0.3834170E+00 ( -10.433eV)
-0.5152739E+00 ( -14.021eV) -0.5144754E+00 ( -14.000eV)
-0.6973429E+00 ( -18.976eV) -0.6965914E+00 ( -18.955eV)
-0.6976313E+00 ( -18.984eV) -0.6969058E+00 ( -18.964eV)
-0.7943019E+00 ( -21.614eV) -0.7928922E+00 ( -21.576eV)
Total PSPW energy : -0.5175509685E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75007725362037547
== Center of Charge ==
spin up ( 0.0250, -0.0219, 0.1174 )
spin down ( -0.0188, -0.0567, 0.0830 )
total ( 0.0039, -0.0387, 0.1008 )
ionic ( -0.0210, -0.0646, 0.0951 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6484, -0.6329, -0.2530 ) au
|mu| = 0.9408 au, 2.3911 Debye
Translation force removed: ( 0.00006 0.00002 0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.002749 -0.008522 0.012162 )
2 Cl ( 0.011671 -0.000212 0.000523 )
3 Cl ( -0.005940 0.009646 0.003313 )
4 H ( 0.001830 0.005860 -0.008731 )
5 Cl ( -0.004892 -0.006845 -0.007511 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.272959E-01
|F|/nion = 0.545918E-02
max|Fatom|= 0.151030E-01 ( 0.777eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.226217E+02
main loop : 0.133923E+03
epilogue : 0.569622E+00
total : 0.157114E+03
cputime/step: 0.100694E+01 ( 133 evalulations, 60 linesearches)
Time spent doing total step percent
total time : 0.157116E+03 0.118133E+01 100.0 %
i/o time : 0.645589E+01 0.485405E-01 4.1 %
FFTs : 0.379814E+02 0.285574E+00 24.2 %
dot products : 0.310011E+01 0.233091E-01 2.0 %
geodesic : 0.867142E+01 0.651986E-01 5.5 %
ffm_dgemm : 0.727191E+00 0.546760E-02 0.5 %
fmf_dgemm : 0.761789E+01 0.572774E-01 4.8 %
mmm_dgemm : 0.231640E-01 0.174165E-03 0.0 %
m_diagonalize : 0.750996E-02 0.564659E-04 0.0 %
exchange correlation : 0.302484E+02 0.227432E+00 19.3 %
local pseudopotentials : 0.632650E-01 0.475677E-03 0.0 %
non-local pseudopotentials : 0.734149E+01 0.551991E-01 4.7 %
structure factors : 0.303791E+00 0.228414E-02 0.2 %
phase factors : 0.189990E-04 0.142850E-06 0.0 %
masking and packing : 0.102519E+02 0.770820E-01 6.5 %
queue fft : 0.492095E+02 0.369996E+00 31.3 %
queue fft (serial) : 0.180070E+02 0.135391E+00 11.5 %
queue fft (message passing): 0.298553E+02 0.224476E+00 19.0 %
non-local psp FFM : 0.181407E+01 0.136396E-01 1.2 %
non-local psp FMF : 0.487564E+01 0.366590E-01 3.1 %
non-local psp FFM A : 0.212014E+00 0.159409E-02 0.1 %
non-local psp FFM B : 0.142398E+01 0.107066E-01 0.9 %
>>> JOB COMPLETED AT Thu Jan 19 16:13:09 2023 <<<
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -51.75509685 0.0D+00 0.01163 0.00724 0.00000 0.00000 435.4
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 1.76119 -0.01151
2 Stretch 1 3 1.76119 -0.01163
3 Stretch 1 4 1.09417 0.01064
4 Stretch 1 5 1.76119 -0.01104
5 Bend 2 1 3 111.07134 -0.00207
6 Bend 2 1 4 107.81946 0.00192
7 Bend 2 1 5 111.07076 -0.00167
8 Bend 3 1 4 107.81963 0.00196
9 Bend 3 1 5 111.07136 -0.00177
10 Bend 4 1 5 107.81964 0.00200
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
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 Thu Jan 19 16:13:09 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:13:25 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175542784E+02 -0.19655E-03 0.53301E-02
20 -0.5175607120E+02 -0.19415E-04 0.55335E-04
30 -0.5175616665E+02 -0.65473E-05 0.21763E-05
40 -0.5175623572E+02 -0.75547E-05 0.19964E-05
- 10 steepest descent iterations performed
50 -0.5175627779E+02 -0.25555E-05 0.52010E-06
60 -0.5175630074E+02 -0.23686E-05 0.10219E-05
70 -0.5175632478E+02 -0.18555E-05 0.15682E-05
80 -0.5175633309E+02 -0.23342E-06 0.43263E-06
90 -0.5175633318E+02 -0.92430E-07 0.10976E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:16:37 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175633318E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9935579849E+01 ( -0.36798E+00/electron)
hartree energy : 0.1027704263E+03 ( 0.38063E+01/electron)
exc-corr energy : -0.1141976777E+02 ( -0.42295E+00/electron)
ion-ion energy : 0.5812503296E+02 ( 0.11625E+02/ion)
kinetic (planewave) : 0.2103100013E+02 ( 0.77893E+00/electron)
V_local (planewave) : -0.2325469562E+03 ( -0.86129E+01/electron)
V_nl (planewave) : 0.1028393147E+02 ( 0.38089E+00/electron)
V_Coul (planewave) : 0.2055408525E+03 ( 0.76126E+01/electron)
V_xc. (planewave) : -0.1424440775E+02 ( -0.52757E+00/electron)
Virial Coefficient : -0.1472425457E+01
orbital energies:
-0.1119240E-03 ( -0.003eV)
-0.1851830E+00 ( -5.039eV) -0.1844669E+00 ( -5.020eV)
-0.1977470E+00 ( -5.381eV) -0.1970155E+00 ( -5.361eV)
-0.2036021E+00 ( -5.540eV) -0.2026432E+00 ( -5.514eV)
-0.2037186E+00 ( -5.544eV) -0.2027716E+00 ( -5.518eV)
-0.2280780E+00 ( -6.206eV) -0.2273352E+00 ( -6.186eV)
-0.2283276E+00 ( -6.213eV) -0.2275917E+00 ( -6.193eV)
-0.3477495E+00 ( -9.463eV) -0.3458251E+00 ( -9.410eV)
-0.3479007E+00 ( -9.467eV) -0.3459861E+00 ( -9.415eV)
-0.3739926E+00 ( -10.177eV) -0.3700300E+00 ( -10.069eV)
-0.5087534E+00 ( -13.844eV) -0.5075461E+00 ( -13.811eV)
-0.6866798E+00 ( -18.686eV) -0.6855096E+00 ( -18.654eV)
-0.6869262E+00 ( -18.692eV) -0.6857884E+00 ( -18.661eV)
-0.7782089E+00 ( -21.176eV) -0.7760913E+00 ( -21.119eV)
Total PSPW energy : -0.5175633318E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75017519268163113
== Center of Charge ==
spin up ( 0.0179, -0.0338, 0.1226 )
spin down ( -0.0213, -0.0649, 0.0948 )
total ( -0.0011, -0.0488, 0.1092 )
ionic ( -0.0235, -0.0726, 0.1066 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5848, -0.5792, -0.1643 ) au
|mu| = 0.8393 au, 2.1332 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.167351E+02
main loop : 0.191233E+03
epilogue : 0.558099E+00
total : 0.208526E+03
cputime/step: 0.996006E+00 ( 192 evalulations, 81 linesearches)
Time spent doing total step percent
total time : 0.208529E+03 0.108609E+01 100.0 %
i/o time : 0.103839E+01 0.540828E-02 0.5 %
FFTs : 0.545811E+02 0.284276E+00 26.2 %
dot products : 0.423617E+01 0.220634E-01 2.0 %
geodesic : 0.116812E+02 0.608396E-01 5.6 %
ffm_dgemm : 0.106180E+01 0.553022E-02 0.5 %
fmf_dgemm : 0.103540E+02 0.539269E-01 5.0 %
mmm_dgemm : 0.251478E-01 0.130978E-03 0.0 %
m_diagonalize : 0.103830E-01 0.540779E-04 0.0 %
exchange correlation : 0.435995E+02 0.227081E+00 20.9 %
local pseudopotentials : 0.277900E-01 0.144740E-03 0.0 %
non-local pseudopotentials : 0.105501E+02 0.549487E-01 5.1 %
structure factors : 0.410232E+00 0.213663E-02 0.2 %
phase factors : 0.210000E-04 0.109375E-06 0.0 %
masking and packing : 0.147447E+02 0.767952E-01 7.1 %
queue fft : 0.706170E+02 0.367797E+00 33.9 %
queue fft (serial) : 0.257811E+02 0.134277E+00 12.4 %
queue fft (message passing): 0.428950E+02 0.223412E+00 20.6 %
non-local psp FFM : 0.260942E+01 0.135907E-01 1.3 %
non-local psp FMF : 0.712145E+01 0.370909E-01 3.4 %
non-local psp FFM A : 0.308879E+00 0.160875E-02 0.1 %
non-local psp FFM B : 0.205342E+01 0.106949E-01 1.0 %
>>> JOB COMPLETED AT Thu Jan 19 16:16:37 2023 <<<
Line search:
step= 1.00 grad=-1.8D-03 hess= 5.3D-04 energy= -51.756333 mode=downhill
new step= 1.67 predicted energy= -51.756568
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
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 -0.07798326 -0.24059770 0.35568945
2 Cl 17.0000 1.70140687 -0.09659157 0.23270322
3 Cl 17.0000 -0.88129133 1.33400163 0.63573041
4 H 1.0000 -0.27001342 -0.83093288 1.22333661
5 Cl 17.0000 -0.78656505 -1.13477887 -1.02137513
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 259.2575365384
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3166323903 -1.0011559504 1.4314063235
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:16:37 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:16:54 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175619311E+02 -0.88685E-04 0.23699E-02
20 -0.5175649172E+02 -0.98042E-05 0.25333E-04
30 -0.5175654401E+02 -0.37594E-05 0.13424E-05
40 -0.5175657870E+02 -0.32134E-05 0.12189E-05
50 -0.5175660313E+02 -0.15830E-05 0.14343E-05
60 -0.5175661085E+02 -0.38845E-06 0.19277E-06
70 -0.5175661331E+02 -0.17246E-06 0.16632E-07
80 -0.5175661418E+02 -0.98559E-07 0.36165E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:19:48 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175661418E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9743954372E+01 ( -0.36089E+00/electron)
hartree energy : 0.1025851974E+03 ( 0.37995E+01/electron)
exc-corr energy : -0.1141976937E+02 ( -0.42295E+00/electron)
ion-ion energy : 0.5774817607E+02 ( 0.11550E+02/ion)
kinetic (planewave) : 0.2101893836E+02 ( 0.77848E+00/electron)
V_local (planewave) : -0.2319741583E+03 ( -0.85916E+01/electron)
V_nl (planewave) : 0.1028500163E+02 ( 0.38093E+00/electron)
V_Coul (planewave) : 0.2051703949E+03 ( 0.75989E+01/electron)
V_xc. (planewave) : -0.1424413093E+02 ( -0.52756E+00/electron)
Virial Coefficient : -0.1463579759E+01
orbital energies:
0.1176320E-02 ( 0.032eV)
-0.1800785E+00 ( -4.900eV) -0.1792022E+00 ( -4.876eV)
-0.1909142E+00 ( -5.195eV) -0.1900132E+00 ( -5.171eV)
-0.1982656E+00 ( -5.395eV) -0.1970760E+00 ( -5.363eV)
-0.1983844E+00 ( -5.398eV) -0.1971986E+00 ( -5.366eV)
-0.2208850E+00 ( -6.011eV) -0.2199775E+00 ( -5.986eV)
-0.2212288E+00 ( -6.020eV) -0.2203277E+00 ( -5.995eV)
-0.3393727E+00 ( -9.235eV) -0.3369672E+00 ( -9.169eV)
-0.3395118E+00 ( -9.239eV) -0.3371141E+00 ( -9.173eV)
-0.3655647E+00 ( -9.948eV) -0.3604857E+00 ( -9.809eV)
-0.5040138E+00 ( -13.715eV) -0.5025342E+00 ( -13.675eV)
-0.6791348E+00 ( -18.480eV) -0.6776650E+00 ( -18.440eV)
-0.6793746E+00 ( -18.487eV) -0.6779409E+00 ( -18.448eV)
-0.7672508E+00 ( -20.878eV) -0.7646488E+00 ( -20.807eV)
Total PSPW energy : -0.5175661418E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75027410897300761
== Center of Charge ==
spin up ( 0.0149, -0.0407, 0.1268 )
spin down ( -0.0231, -0.0705, 0.1029 )
total ( -0.0034, -0.0551, 0.1152 )
ionic ( -0.0252, -0.0781, 0.1145 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5679, -0.5584, -0.1126 ) au
|mu| = 0.8044 au, 2.0444 Debye
Translation force removed: ( 0.00039 0.00102 -0.00150)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000720 -0.002227 0.002546 )
2 Cl ( 0.004520 0.000059 0.000282 )
3 Cl ( -0.002190 0.003745 0.001349 )
4 H ( -0.001301 -0.003936 0.005963 )
5 Cl ( -0.002008 -0.002815 -0.002846 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.112209E-01
|F|/nion = 0.224418E-02
max|Fatom|= 0.726240E-02 ( 0.373eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.171248E+02
main loop : 0.174361E+03
epilogue : 0.564671E+00
total : 0.192050E+03
cputime/step: 0.101373E+01 ( 172 evalulations, 77 linesearches)
Time spent doing total step percent
total time : 0.192053E+03 0.111659E+01 100.0 %
i/o time : 0.105258E+01 0.611967E-02 0.5 %
FFTs : 0.494819E+02 0.287685E+00 25.8 %
dot products : 0.406128E+01 0.236121E-01 2.1 %
geodesic : 0.114141E+02 0.663609E-01 5.9 %
ffm_dgemm : 0.936802E+00 0.544652E-02 0.5 %
fmf_dgemm : 0.997877E+01 0.580161E-01 5.2 %
mmm_dgemm : 0.440400E-01 0.256047E-03 0.0 %
m_diagonalize : 0.100129E-01 0.582148E-04 0.0 %
exchange correlation : 0.392873E+02 0.228414E+00 20.5 %
local pseudopotentials : 0.620420E-01 0.360709E-03 0.0 %
non-local pseudopotentials : 0.965495E+01 0.561335E-01 5.0 %
structure factors : 0.383034E+00 0.222694E-02 0.2 %
phase factors : 0.189990E-04 0.110459E-06 0.0 %
masking and packing : 0.133475E+02 0.776018E-01 6.9 %
queue fft : 0.639763E+02 0.371955E+00 33.3 %
queue fft (serial) : 0.233639E+02 0.135837E+00 12.2 %
queue fft (message passing): 0.388517E+02 0.225882E+00 20.2 %
non-local psp FFM : 0.234232E+01 0.136181E-01 1.2 %
non-local psp FMF : 0.649936E+01 0.377870E-01 3.4 %
non-local psp FFM A : 0.277831E+00 0.161530E-02 0.1 %
non-local psp FFM B : 0.183549E+01 0.106714E-01 1.0 %
>>> JOB COMPLETED AT Thu Jan 19 16:19:49 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -51.75661418 -1.5D-03 0.00544 0.00330 0.04645 0.07394 836.0
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 1.78944 -0.00500
2 Stretch 1 3 1.78972 -0.00502
3 Stretch 1 4 1.06686 -0.00544
4 Stretch 1 5 1.78828 -0.00487
5 Bend 2 1 3 112.72305 0.00105
6 Bend 2 1 4 106.22507 -0.00104
7 Bend 2 1 5 112.41582 0.00080
8 Bend 3 1 4 106.18773 -0.00097
9 Bend 3 1 5 112.49255 0.00083
10 Bend 4 1 5 106.15622 -0.00107
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
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 Thu Jan 19 16:19:49 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:20:07 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175677557E+02 -0.26717E-04 0.95015E-03
20 -0.5175685905E+02 -0.30779E-05 0.52724E-05
30 -0.5175688919E+02 -0.35593E-05 0.15773E-05
- 10 steepest descent iterations performed
40 -0.5175690667E+02 -0.10273E-05 0.27999E-06
50 -0.5175691909E+02 -0.13923E-05 0.49011E-06
- 10 steepest descent iterations performed
60 -0.5175692448E+02 -0.23289E-06 0.14011E-06
70 -0.5175692599E+02 -0.11926E-06 0.53742E-07
80 -0.5175692819E+02 -0.11453E-06 0.14066E-06
90 -0.5175692825E+02 -0.59455E-07 0.27070E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:23:29 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175692825E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9575233652E+01 ( -0.35464E+00/electron)
hartree energy : 0.1023774691E+03 ( 0.37918E+01/electron)
exc-corr energy : -0.1141186536E+02 ( -0.42266E+00/electron)
ion-ion energy : 0.5737404691E+02 ( 0.11475E+02/ion)
kinetic (planewave) : 0.2097935399E+02 ( 0.77701E+00/electron)
V_local (planewave) : -0.2313688807E+03 ( -0.85692E+01/electron)
V_nl (planewave) : 0.1029294789E+02 ( 0.38122E+00/electron)
V_Coul (planewave) : 0.2047549381E+03 ( 0.75835E+01/electron)
V_xc. (planewave) : -0.1423359290E+02 ( -0.52717E+00/electron)
Virial Coefficient : -0.1456412226E+01
orbital energies:
0.2286138E-02 ( 0.062eV)
-0.1753745E+00 ( -4.772eV) -0.1743783E+00 ( -4.745eV)
-0.1869392E+00 ( -5.087eV) -0.1859028E+00 ( -5.059eV)
-0.1928798E+00 ( -5.249eV) -0.1915015E+00 ( -5.211eV)
-0.1930231E+00 ( -5.252eV) -0.1916623E+00 ( -5.215eV)
-0.2151906E+00 ( -5.856eV) -0.2141563E+00 ( -5.828eV)
-0.2154965E+00 ( -5.864eV) -0.2144673E+00 ( -5.836eV)
-0.3317120E+00 ( -9.026eV) -0.3288995E+00 ( -8.950eV)
-0.3319019E+00 ( -9.032eV) -0.3290971E+00 ( -8.955eV)
-0.3581674E+00 ( -9.746eV) -0.3522857E+00 ( -9.586eV)
-0.4992849E+00 ( -13.586eV) -0.4975229E+00 ( -13.538eV)
-0.6721603E+00 ( -18.291eV) -0.6704465E+00 ( -18.244eV)
-0.6725180E+00 ( -18.300eV) -0.6708478E+00 ( -18.255eV)
-0.7573565E+00 ( -20.609eV) -0.7543473E+00 ( -20.527eV)
Total PSPW energy : -0.5175692825E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75036109393728623
== Center of Charge ==
spin up ( 0.0158, -0.0382, 0.1199 )
spin down ( -0.0220, -0.0673, 0.0983 )
total ( -0.0024, -0.0522, 0.1095 )
ionic ( -0.0241, -0.0750, 0.1100 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5640, -0.5501, -0.0795 ) au
|mu| = 0.7919 au, 2.0127 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.172251E+02
main loop : 0.202476E+03
epilogue : 0.562032E+00
total : 0.220263E+03
cputime/step: 0.997420E+00 ( 203 evalulations, 81 linesearches)
Time spent doing total step percent
total time : 0.220266E+03 0.108505E+01 100.0 %
i/o time : 0.105973E+01 0.522034E-02 0.5 %
FFTs : 0.580374E+02 0.285899E+00 26.3 %
dot products : 0.438864E+01 0.216189E-01 2.0 %
geodesic : 0.117079E+02 0.576745E-01 5.3 %
ffm_dgemm : 0.119641E+01 0.589363E-02 0.5 %
fmf_dgemm : 0.104817E+02 0.516338E-01 4.8 %
mmm_dgemm : 0.192657E-01 0.949047E-04 0.0 %
m_diagonalize : 0.110779E-01 0.545711E-04 0.0 %
exchange correlation : 0.462313E+02 0.227741E+00 21.0 %
local pseudopotentials : 0.274030E-01 0.134990E-03 0.0 %
non-local pseudopotentials : 0.112140E+02 0.552412E-01 5.1 %
structure factors : 0.436919E+00 0.215231E-02 0.2 %
phase factors : 0.180000E-04 0.886700E-07 0.0 %
masking and packing : 0.156229E+02 0.769600E-01 7.1 %
queue fft : 0.751267E+02 0.370082E+00 34.1 %
queue fft (serial) : 0.273860E+02 0.134906E+00 12.4 %
queue fft (message passing): 0.456677E+02 0.224964E+00 20.7 %
non-local psp FFM : 0.275761E+01 0.135843E-01 1.3 %
non-local psp FMF : 0.757840E+01 0.373320E-01 3.4 %
non-local psp FFM A : 0.327711E+00 0.161434E-02 0.1 %
non-local psp FFM B : 0.217145E+01 0.106968E-01 1.0 %
>>> JOB COMPLETED AT Thu Jan 19 16:23:30 2023 <<<
Line search:
step= 1.00 grad=-4.5D-04 hess= 1.3D-04 energy= -51.756928 mode=downhill
new step= 1.67 predicted energy= -51.756988
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
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 -0.07987737 -0.24652856 0.36314428
2 Cl 17.0000 1.71952686 -0.09233172 0.22846111
3 Cl 17.0000 -0.88779015 1.35168275 0.63563764
4 H 1.0000 -0.27340450 -0.83998774 1.23688310
5 Cl 17.0000 -0.79290103 -1.14173413 -1.03804158
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 256.5242429110
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1747280528 -0.6040920730 0.8668563345
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:23:30 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:23:46 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175692549E+02 -0.12021E-04 0.42055E-03
20 -0.5175696388E+02 -0.14839E-05 0.24532E-05
30 -0.5175697884E+02 -0.17620E-05 0.85201E-06
- 10 steepest descent iterations performed
40 -0.5175698691E+02 -0.42341E-06 0.12523E-06
50 -0.5175699195E+02 -0.58001E-06 0.19197E-06
- 10 steepest descent iterations performed
60 -0.5175699403E+02 -0.90873E-07 0.57069E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:26:14 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175699403E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9479150352E+01 ( -0.35108E+00/electron)
hartree energy : 0.1022252896E+03 ( 0.37861E+01/electron)
exc-corr energy : -0.1140626912E+02 ( -0.42245E+00/electron)
ion-ion energy : 0.5712758152E+02 ( 0.11426E+02/ion)
kinetic (planewave) : 0.2095283672E+02 ( 0.77603E+00/electron)
V_local (planewave) : -0.2309544447E+03 ( -0.85539E+01/electron)
V_nl (planewave) : 0.1029801199E+02 ( 0.38141E+00/electron)
V_Coul (planewave) : 0.2044505791E+03 ( 0.75722E+01/electron)
V_xc. (planewave) : -0.1422613349E+02 ( -0.52689E+00/electron)
Virial Coefficient : -0.1452404153E+01
orbital energies:
0.2781871E-02 ( 0.076eV)
-0.1727918E+00 ( -4.702eV) -0.1717302E+00 ( -4.673eV)
-0.1848162E+00 ( -5.029eV) -0.1837065E+00 ( -4.999eV)
-0.1898496E+00 ( -5.166eV) -0.1883678E+00 ( -5.126eV)
-0.1900343E+00 ( -5.171eV) -0.1885752E+00 ( -5.131eV)
-0.2119645E+00 ( -5.768eV) -0.2108620E+00 ( -5.738eV)
-0.2122499E+00 ( -5.776eV) -0.2111518E+00 ( -5.746eV)
-0.3272168E+00 ( -8.904eV) -0.3241763E+00 ( -8.821eV)
-0.3274609E+00 ( -8.911eV) -0.3244278E+00 ( -8.828eV)
-0.3538976E+00 ( -9.630eV) -0.3475516E+00 ( -9.457eV)
-0.4967364E+00 ( -13.517eV) -0.4948127E+00 ( -13.465eV)
-0.6681481E+00 ( -18.181eV) -0.6662980E+00 ( -18.131eV)
-0.6685975E+00 ( -18.194eV) -0.6667949E+00 ( -18.145eV)
-0.7514742E+00 ( -20.449eV) -0.7482394E+00 ( -20.361eV)
Total PSPW energy : -0.5175699403E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75041635722927857
== Center of Charge ==
spin up ( 0.0164, -0.0362, 0.1161 )
spin down ( -0.0212, -0.0651, 0.0951 )
total ( -0.0017, -0.0501, 0.1060 )
ionic ( -0.0233, -0.0729, 0.1070 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5628, -0.5507, -0.0685 ) au
|mu| = 0.7904 au, 2.0088 Debye
Translation force removed: ( 0.00005 0.00005 -0.00009)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000323 0.000868 -0.001682 )
2 Cl ( 0.000426 -0.000151 0.000180 )
3 Cl ( -0.000288 0.000294 0.000316 )
4 H ( -0.000149 -0.000644 0.000968 )
5 Cl ( -0.000240 -0.000404 0.000025 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.240595E-02
|F|/nion = 0.481189E-03
max|Fatom|= 0.191975E-02 ( 0.099eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.163271E+02
main loop : 0.148766E+03
epilogue : 0.559454E+00
total : 0.165653E+03
cputime/step: 0.991775E+00 ( 150 evalulations, 58 linesearches)
Time spent doing total step percent
total time : 0.165655E+03 0.110437E+01 100.0 %
i/o time : 0.103731E+01 0.691537E-02 0.6 %
FFTs : 0.426559E+02 0.284373E+00 25.7 %
dot products : 0.323963E+01 0.215975E-01 2.0 %
geodesic : 0.834598E+01 0.556399E-01 5.0 %
ffm_dgemm : 0.906515E+00 0.604343E-02 0.5 %
fmf_dgemm : 0.751626E+01 0.501084E-01 4.5 %
mmm_dgemm : 0.157047E-01 0.104698E-03 0.0 %
m_diagonalize : 0.772796E-02 0.515197E-04 0.0 %
exchange correlation : 0.339722E+02 0.226482E+00 20.5 %
local pseudopotentials : 0.627340E-01 0.418227E-03 0.0 %
non-local pseudopotentials : 0.829748E+01 0.553165E-01 5.0 %
structure factors : 0.333887E+00 0.222591E-02 0.2 %
phase factors : 0.169990E-04 0.113327E-06 0.0 %
masking and packing : 0.115218E+02 0.768117E-01 7.0 %
queue fft : 0.553177E+02 0.368785E+00 33.4 %
queue fft (serial) : 0.202453E+02 0.134968E+00 12.2 %
queue fft (message passing): 0.335543E+02 0.223696E+00 20.3 %
non-local psp FFM : 0.203676E+01 0.135784E-01 1.2 %
non-local psp FMF : 0.555411E+01 0.370274E-01 3.4 %
non-local psp FFM A : 0.241319E+00 0.160880E-02 0.1 %
non-local psp FFM B : 0.159857E+01 0.106572E-01 1.0 %
>>> JOB COMPLETED AT Thu Jan 19 16:26:15 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -51.75699403 -3.8D-04 0.00120 0.00050 0.01862 0.03422 1222.0
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 1.81101 -0.00038
2 Stretch 1 3 1.81142 -0.00045
3 Stretch 1 4 1.07381 -0.00120
4 Stretch 1 5 1.80918 -0.00025
5 Bend 2 1 3 112.28512 -0.00029
6 Bend 2 1 4 106.65681 0.00036
7 Bend 2 1 5 112.09362 -0.00033
8 Bend 3 1 4 106.54877 0.00034
9 Bend 3 1 5 112.16652 -0.00030
10 Bend 4 1 5 106.60011 0.00033
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
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 Thu Jan 19 16:26:15 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:26:32 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175698220E+02 -0.42109E-05 0.11352E-03
20 -0.5175699766E+02 -0.70636E-06 0.11770E-05
30 -0.5175700336E+02 -0.53053E-06 0.25502E-06
40 -0.5175700745E+02 -0.28938E-06 0.21119E-06
50 -0.5175700923E+02 -0.99771E-07 0.79125E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:28:22 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175700923E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9412774318E+01 ( -0.34862E+00/electron)
hartree energy : 0.1021980974E+03 ( 0.37851E+01/electron)
exc-corr energy : -0.1140618702E+02 ( -0.42245E+00/electron)
ion-ion energy : 0.5703406975E+02 ( 0.11407E+02/ion)
kinetic (planewave) : 0.2094735442E+02 ( 0.77583E+00/electron)
V_local (planewave) : -0.2308310497E+03 ( -0.85493E+01/electron)
V_nl (planewave) : 0.1030070595E+02 ( 0.38151E+00/electron)
V_Coul (planewave) : 0.2043961947E+03 ( 0.75702E+01/electron)
V_xc. (planewave) : -0.1422597973E+02 ( -0.52689E+00/electron)
Virial Coefficient : -0.1449353848E+01
orbital energies:
0.3416455E-02 ( 0.093eV)
-0.1708766E+00 ( -4.650eV) -0.1697616E+00 ( -4.619eV)
-0.1823248E+00 ( -4.961eV) -0.1811587E+00 ( -4.930eV)
-0.1878971E+00 ( -5.113eV) -0.1863341E+00 ( -5.070eV)
-0.1881019E+00 ( -5.119eV) -0.1865641E+00 ( -5.077eV)
-0.2096067E+00 ( -5.704eV) -0.2084496E+00 ( -5.672eV)
-0.2098941E+00 ( -5.712eV) -0.2087407E+00 ( -5.680eV)
-0.3245368E+00 ( -8.831eV) -0.3213315E+00 ( -8.744eV)
-0.3248099E+00 ( -8.839eV) -0.3216110E+00 ( -8.752eV)
-0.3508041E+00 ( -9.546eV) -0.3441129E+00 ( -9.364eV)
-0.4942705E+00 ( -13.450eV) -0.4922279E+00 ( -13.394eV)
-0.6656645E+00 ( -18.114eV) -0.6637101E+00 ( -18.061eV)
-0.6661716E+00 ( -18.128eV) -0.6642674E+00 ( -18.076eV)
-0.7481808E+00 ( -20.359eV) -0.7447817E+00 ( -20.267eV)
Total PSPW energy : -0.5175700923E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75046328418459041
== Center of Charge ==
spin up ( 0.0161, -0.0369, 0.1165 )
spin down ( -0.0214, -0.0657, 0.0962 )
total ( -0.0020, -0.0508, 0.1067 )
ionic ( -0.0236, -0.0735, 0.1080 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5621, -0.5489, -0.0595 ) au
|mu| = 0.7879 au, 2.0026 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.167001E+02
main loop : 0.110314E+03
epilogue : 0.560296E+00
total : 0.127575E+03
cputime/step: 0.100286E+01 ( 110 evalulations, 50 linesearches)
Time spent doing total step percent
total time : 0.127577E+03 0.115979E+01 100.0 %
i/o time : 0.105529E+01 0.959358E-02 0.8 %
FFTs : 0.313486E+02 0.284988E+00 24.6 %
dot products : 0.245305E+01 0.223005E-01 1.9 %
geodesic : 0.714472E+01 0.649520E-01 5.6 %
ffm_dgemm : 0.586154E+00 0.532867E-02 0.5 %
fmf_dgemm : 0.631235E+01 0.573850E-01 4.9 %
mmm_dgemm : 0.147320E-01 0.133927E-03 0.0 %
m_diagonalize : 0.651497E-02 0.592270E-04 0.0 %
exchange correlation : 0.249327E+02 0.226661E+00 19.5 %
local pseudopotentials : 0.283500E-01 0.257727E-03 0.0 %
non-local pseudopotentials : 0.601094E+01 0.546449E-01 4.7 %
structure factors : 0.233953E+00 0.212684E-02 0.2 %
phase factors : 0.190000E-04 0.172727E-06 0.0 %
masking and packing : 0.846669E+01 0.769700E-01 6.6 %
queue fft : 0.405813E+02 0.368921E+00 31.8 %
queue fft (serial) : 0.148220E+02 0.134745E+00 11.6 %
queue fft (message passing): 0.246443E+02 0.224039E+00 19.3 %
non-local psp FFM : 0.148201E+01 0.134728E-01 1.2 %
non-local psp FMF : 0.406490E+01 0.369536E-01 3.2 %
non-local psp FFM A : 0.179351E+00 0.163046E-02 0.1 %
non-local psp FFM B : 0.117133E+01 0.106485E-01 0.9 %
>>> JOB COMPLETED AT Thu Jan 19 16:28:23 2023 <<<
Line search:
step= 1.00 grad=-2.0D-05 hess= 4.9D-06 energy= -51.757009 mode=downhill
new step= 2.04 predicted energy= -51.757015
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
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 -0.07873804 -0.24318225 0.35763561
2 Cl 17.0000 1.72665301 -0.09446699 0.23235525
3 Cl 17.0000 -0.89237269 1.35599728 0.64103359
4 H 1.0000 -0.27280685 -0.83875504 1.23489598
5 Cl 17.0000 -0.79718162 -1.14849241 -1.03983587
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 255.5918144978
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2164818011 -0.7109232907 1.0414470830
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:28:23 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:28:40 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175698471E+02 -0.45626E-05 0.12411E-03
20 -0.5175700030E+02 -0.56843E-06 0.11930E-05
30 -0.5175700388E+02 -0.31070E-06 0.12746E-06
40 -0.5175700664E+02 -0.22013E-06 0.13940E-06
50 -0.5175700800E+02 -0.97304E-07 0.68784E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:30:29 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175700800E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9361916520E+01 ( -0.34674E+00/electron)
hartree energy : 0.1021514710E+03 ( 0.37834E+01/electron)
exc-corr energy : -0.1140521164E+02 ( -0.42242E+00/electron)
ion-ion energy : 0.5693693722E+02 ( 0.11387E+02/ion)
kinetic (planewave) : 0.2094028998E+02 ( 0.77557E+00/electron)
V_local (planewave) : -0.2306833875E+03 ( -0.85438E+01/electron)
V_nl (planewave) : 0.1030289294E+02 ( 0.38159E+00/electron)
V_Coul (planewave) : 0.2043029420E+03 ( 0.75668E+01/electron)
V_xc. (planewave) : -0.1422465397E+02 ( -0.52684E+00/electron)
Virial Coefficient : -0.1447076737E+01
orbital energies:
0.3808142E-02 ( 0.104eV)
-0.1695314E+00 ( -4.613eV) -0.1683776E+00 ( -4.582eV)
-0.1803745E+00 ( -4.908eV) -0.1791666E+00 ( -4.875eV)
-0.1865120E+00 ( -5.075eV) -0.1848878E+00 ( -5.031eV)
-0.1867418E+00 ( -5.082eV) -0.1851443E+00 ( -5.038eV)
-0.2078037E+00 ( -5.655eV) -0.2066073E+00 ( -5.622eV)
-0.2080943E+00 ( -5.663eV) -0.2069009E+00 ( -5.630eV)
-0.3224374E+00 ( -8.774eV) -0.3191097E+00 ( -8.683eV)
-0.3227449E+00 ( -8.782eV) -0.3194221E+00 ( -8.692eV)
-0.3482718E+00 ( -9.477eV) -0.3413229E+00 ( -9.288eV)
-0.4923776E+00 ( -13.398eV) -0.4902406E+00 ( -13.340eV)
-0.6637720E+00 ( -18.062eV) -0.6617385E+00 ( -18.007eV)
-0.6643418E+00 ( -18.078eV) -0.6623604E+00 ( -18.024eV)
-0.7454801E+00 ( -20.286eV) -0.7419629E+00 ( -20.190eV)
Total PSPW energy : -0.5175700800E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75049914433127007
== Center of Charge ==
spin up ( 0.0159, -0.0376, 0.1171 )
spin down ( -0.0217, -0.0664, 0.0973 )
total ( -0.0022, -0.0515, 0.1076 )
ionic ( -0.0238, -0.0742, 0.1090 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5630, -0.5482, -0.0539 ) au
|mu| = 0.7876 au, 2.0018 Debye
Translation force removed: ( 0.00000 -0.00004 0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000234 -0.000869 0.001090 )
2 Cl ( -0.000070 0.000056 -0.000213 )
3 Cl ( 0.000037 0.000048 -0.000163 )
4 H ( 0.000310 0.000792 -0.001122 )
5 Cl ( 0.000096 0.000149 0.000065 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.202473E-02
|F|/nion = 0.404945E-03
max|Fatom|= 0.141370E-02 ( 0.073eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.169957E+02
main loop : 0.109259E+03
epilogue : 0.561198E+00
total : 0.126816E+03
cputime/step: 0.100238E+01 ( 109 evalulations, 49 linesearches)
Time spent doing total step percent
total time : 0.126819E+03 0.116347E+01 100.0 %
i/o time : 0.104943E+01 0.962784E-02 0.8 %
FFTs : 0.310342E+02 0.284718E+00 24.5 %
dot products : 0.246152E+01 0.225828E-01 1.9 %
geodesic : 0.699867E+01 0.642080E-01 5.5 %
ffm_dgemm : 0.569986E+00 0.522923E-02 0.4 %
fmf_dgemm : 0.620464E+01 0.569233E-01 4.9 %
mmm_dgemm : 0.968700E-02 0.888716E-04 0.0 %
m_diagonalize : 0.645697E-02 0.592383E-04 0.0 %
exchange correlation : 0.246802E+02 0.226424E+00 19.5 %
local pseudopotentials : 0.634960E-01 0.582532E-03 0.1 %
non-local pseudopotentials : 0.605606E+01 0.555602E-01 4.8 %
structure factors : 0.245795E+00 0.225500E-02 0.2 %
phase factors : 0.180000E-04 0.165138E-06 0.0 %
masking and packing : 0.839735E+01 0.770399E-01 6.6 %
queue fft : 0.400751E+02 0.367662E+00 31.6 %
queue fft (serial) : 0.146558E+02 0.134457E+00 11.6 %
queue fft (message passing): 0.243182E+02 0.223102E+00 19.2 %
non-local psp FFM : 0.146826E+01 0.134703E-01 1.2 %
non-local psp FMF : 0.405423E+01 0.371948E-01 3.2 %
non-local psp FFM A : 0.173235E+00 0.158931E-02 0.1 %
non-local psp FFM B : 0.116331E+01 0.106725E-01 0.9 %
>>> JOB COMPLETED AT Thu Jan 19 16:30:30 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -51.75700800 -1.4D-05 0.00133 0.00043 0.00779 0.01347 1476.4
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 1.81583 0.00009
2 Stretch 1 3 1.81651 0.00001
3 Stretch 1 4 1.07794 0.00133
4 Stretch 1 5 1.81347 0.00018
5 Bend 2 1 3 112.58164 0.00004
6 Bend 2 1 4 106.28410 -0.00008
7 Bend 2 1 5 112.43351 0.00010
8 Bend 3 1 4 106.18857 -0.00009
9 Bend 3 1 5 112.47395 0.00009
10 Bend 4 1 5 106.26000 -0.00009
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
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 Thu Jan 19 16:30:30 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:30:47 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175700806E+02 -0.80834E-06 0.22405E-04
20 -0.5175701100E+02 -0.13703E-06 0.20293E-06
30 -0.5175701155E+02 -0.90995E-07 0.14925E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:31:43 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175701155E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9369376612E+01 ( -0.34701E+00/electron)
hartree energy : 0.1021892605E+03 ( 0.37848E+01/electron)
exc-corr energy : -0.1140656546E+02 ( -0.42247E+00/electron)
ion-ion energy : 0.5698175333E+02 ( 0.11396E+02/ion)
kinetic (planewave) : 0.2094576233E+02 ( 0.77577E+00/electron)
V_local (planewave) : -0.2307689578E+03 ( -0.85470E+01/electron)
V_nl (planewave) : 0.1030173561E+02 ( 0.38155E+00/electron)
V_Coul (planewave) : 0.2043785209E+03 ( 0.75696E+01/electron)
V_xc. (planewave) : -0.1422643764E+02 ( -0.52691E+00/electron)
Virial Coefficient : -0.1447316095E+01
orbital energies:
0.3909966E-02 ( 0.106eV)
-0.1695777E+00 ( -4.614eV) -0.1684281E+00 ( -4.583eV)
-0.1807155E+00 ( -4.918eV) -0.1795120E+00 ( -4.885eV)
-0.1865759E+00 ( -5.077eV) -0.1849605E+00 ( -5.033eV)
-0.1867922E+00 ( -5.083eV) -0.1852030E+00 ( -5.040eV)
-0.2080369E+00 ( -5.661eV) -0.2068446E+00 ( -5.629eV)
-0.2083444E+00 ( -5.669eV) -0.2071548E+00 ( -5.637eV)
-0.3227661E+00 ( -8.783eV) -0.3194538E+00 ( -8.693eV)
-0.3230592E+00 ( -8.791eV) -0.3197519E+00 ( -8.701eV)
-0.3488851E+00 ( -9.494eV) -0.3419689E+00 ( -9.306eV)
-0.4927708E+00 ( -13.409eV) -0.4906569E+00 ( -13.352eV)
-0.6640141E+00 ( -18.069eV) -0.6619928E+00 ( -18.014eV)
-0.6645683E+00 ( -18.084eV) -0.6625990E+00 ( -18.030eV)
-0.7460778E+00 ( -20.302eV) -0.7425763E+00 ( -20.207eV)
Total PSPW energy : -0.5175701155E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75049313112924310
== Center of Charge ==
spin up ( 0.0162, -0.0374, 0.1169 )
spin down ( -0.0217, -0.0663, 0.0971 )
total ( -0.0021, -0.0513, 0.1074 )
ionic ( -0.0238, -0.0741, 0.1089 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5655, -0.5498, -0.0545 ) au
|mu| = 0.7907 au, 2.0095 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.170102E+02
main loop : 0.561037E+02
epilogue : 0.562095E+00
total : 0.736760E+02
cputime/step: 0.100185E+01 ( 56 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.736783E+02 0.131568E+01 100.0 %
i/o time : 0.105615E+01 0.188599E-01 1.4 %
FFTs : 0.160362E+02 0.286361E+00 21.8 %
dot products : 0.124176E+01 0.221743E-01 1.7 %
geodesic : 0.354812E+01 0.633594E-01 4.8 %
ffm_dgemm : 0.291053E+00 0.519738E-02 0.4 %
fmf_dgemm : 0.314847E+01 0.562227E-01 4.3 %
mmm_dgemm : 0.714600E-02 0.127607E-03 0.0 %
m_diagonalize : 0.338299E-02 0.604104E-04 0.0 %
exchange correlation : 0.126973E+02 0.226738E+00 17.2 %
local pseudopotentials : 0.286610E-01 0.511804E-03 0.0 %
non-local pseudopotentials : 0.307662E+01 0.549397E-01 4.2 %
structure factors : 0.120260E+00 0.214750E-02 0.2 %
phase factors : 0.180000E-04 0.321429E-06 0.0 %
masking and packing : 0.434297E+01 0.775530E-01 5.9 %
queue fft : 0.206154E+02 0.368131E+00 28.0 %
queue fft (serial) : 0.750170E+01 0.133959E+00 10.2 %
queue fft (message passing): 0.125460E+02 0.224037E+00 17.0 %
non-local psp FFM : 0.765089E+00 0.136623E-01 1.0 %
non-local psp FMF : 0.207648E+01 0.370800E-01 2.8 %
non-local psp FFM A : 0.923498E-01 0.164910E-02 0.1 %
non-local psp FFM B : 0.597759E+00 0.106743E-01 0.8 %
>>> JOB COMPLETED AT Thu Jan 19 16:31:43 2023 <<<
Line search:
step= 1.00 grad=-6.8D-06 hess= 3.2D-06 energy= -51.757012 mode=accept
new step= 1.00 predicted energy= -51.757012
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
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 -0.07901398 -0.24401196 0.35902409
2 Cl 17.0000 1.72509851 -0.09429476 0.23162162
3 Cl 17.0000 -0.89160729 1.35498748 0.64002514
4 H 1.0000 -0.27273222 -0.83853177 1.23461197
5 Cl 17.0000 -0.79619122 -1.14704839 -1.03919828
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 255.8002801222
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2130023180 -0.7004267399 1.0211717893
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:31:43 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:32:00 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175701160E+02 -0.45671E-07 0.16268E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:32:05 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175701160E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9369412097E+01 ( -0.34702E+00/electron)
hartree energy : 0.1021892244E+03 ( 0.37848E+01/electron)
exc-corr energy : -0.1140656387E+02 ( -0.42247E+00/electron)
ion-ion energy : 0.5698175333E+02 ( 0.11396E+02/ion)
kinetic (planewave) : 0.2094575445E+02 ( 0.77577E+00/electron)
V_local (planewave) : -0.2307689198E+03 ( -0.85470E+01/electron)
V_nl (planewave) : 0.1030173989E+02 ( 0.38155E+00/electron)
V_Coul (planewave) : 0.2043784489E+03 ( 0.75696E+01/electron)
V_xc. (planewave) : -0.1422643548E+02 ( -0.52691E+00/electron)
Virial Coefficient : -0.1447317957E+01
orbital energies:
0.3909354E-02 ( 0.106eV)
-0.1695786E+00 ( -4.615eV) -0.1684290E+00 ( -4.583eV)
-0.1807164E+00 ( -4.918eV) -0.1795130E+00 ( -4.885eV)
-0.1865769E+00 ( -5.077eV) -0.1849615E+00 ( -5.033eV)
-0.1867932E+00 ( -5.083eV) -0.1852040E+00 ( -5.040eV)
-0.2080379E+00 ( -5.661eV) -0.2068456E+00 ( -5.629eV)
-0.2083454E+00 ( -5.669eV) -0.2071558E+00 ( -5.637eV)
-0.3227678E+00 ( -8.783eV) -0.3194556E+00 ( -8.693eV)
-0.3230610E+00 ( -8.791eV) -0.3197536E+00 ( -8.701eV)
-0.3488870E+00 ( -9.494eV) -0.3419709E+00 ( -9.306eV)
-0.4927723E+00 ( -13.409eV) -0.4906584E+00 ( -13.352eV)
-0.6640154E+00 ( -18.069eV) -0.6619942E+00 ( -18.014eV)
-0.6645696E+00 ( -18.084eV) -0.6626003E+00 ( -18.030eV)
-0.7460798E+00 ( -20.302eV) -0.7425784E+00 ( -20.207eV)
Total PSPW energy : -0.5175701160E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75049310034230565
== Center of Charge ==
spin up ( 0.0162, -0.0374, 0.1169 )
spin down ( -0.0217, -0.0663, 0.0971 )
total ( -0.0021, -0.0513, 0.1074 )
ionic ( -0.0238, -0.0741, 0.1089 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5656, -0.5498, -0.0545 ) au
|mu| = 0.7907 au, 2.0096 Debye
Translation force removed: ( 0.00002 0.00001 -0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000022 -0.000208 0.000092 )
2 Cl ( 0.000195 -0.000013 -0.000062 )
3 Cl ( -0.000119 0.000200 0.000050 )
4 H ( 0.000063 0.000049 -0.000010 )
5 Cl ( -0.000073 -0.000118 -0.000019 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.420277E-03
|F|/nion = 0.840554E-04
max|Fatom|= 0.237394E-03 ( 0.012eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.169273E+02
main loop : 0.508090E+01
epilogue : 0.570241E+00
total : 0.225784E+02
cputime/step: 0.101618E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.225811E+02 0.451621E+01 100.0 %
i/o time : 0.105307E+01 0.210614E+00 4.7 %
FFTs : 0.160332E+01 0.320664E+00 7.1 %
dot products : 0.148254E+00 0.296508E-01 0.7 %
geodesic : 0.137397E+00 0.274794E-01 0.6 %
ffm_dgemm : 0.130940E-01 0.261880E-02 0.1 %
fmf_dgemm : 0.131347E+00 0.262694E-01 0.6 %
mmm_dgemm : 0.137000E-03 0.274000E-04 0.0 %
m_diagonalize : 0.211999E-03 0.423998E-04 0.0 %
exchange correlation : 0.113007E+01 0.226015E+00 5.0 %
local pseudopotentials : 0.620470E-01 0.124094E-01 0.3 %
non-local pseudopotentials : 0.357205E+00 0.714410E-01 1.6 %
structure factors : 0.297130E-01 0.594259E-02 0.1 %
phase factors : 0.200000E-04 0.400000E-05 0.0 %
masking and packing : 0.461622E+00 0.923245E-01 2.0 %
queue fft : 0.183490E+01 0.366980E+00 8.1 %
queue fft (serial) : 0.663655E+00 0.132731E+00 2.9 %
queue fft (message passing): 0.112203E+01 0.224406E+00 5.0 %
non-local psp FFM : 0.697290E-01 0.139458E-01 0.3 %
non-local psp FMF : 0.190159E+00 0.380318E-01 0.8 %
non-local psp FFM A : 0.834098E-02 0.166820E-02 0.0 %
non-local psp FFM B : 0.546350E-01 0.109270E-01 0.2 %
>>> JOB COMPLETED AT Thu Jan 19 16:32:06 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -51.75701160 -3.6D-06 0.00025 0.00011 0.00168 0.00294 1572.7
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 1.81479 -0.00019
2 Stretch 1 3 1.81551 -0.00025
3 Stretch 1 4 1.07593 0.00006
4 Stretch 1 5 1.81241 -0.00011
5 Bend 2 1 3 112.52935 -0.00003
6 Bend 2 1 4 106.36184 0.00002
7 Bend 2 1 5 112.35352 -0.00000
8 Bend 3 1 4 106.26750 0.00002
9 Bend 3 1 5 112.40357 -0.00001
10 Bend 4 1 5 106.33528 0.00001
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 Thu Jan 19 16:32:06 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:32:24 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175701139E+02 -0.25039E-06 0.71630E-05
20 -0.5175701199E+02 -0.86976E-07 0.33963E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:32:56 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175701199E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9369472136E+01 ( -0.34702E+00/electron)
hartree energy : 0.1021618180E+03 ( 0.37838E+01/electron)
exc-corr energy : -0.1140571278E+02 ( -0.42243E+00/electron)
ion-ion energy : 0.5695468753E+02 ( 0.11391E+02/ion)
kinetic (planewave) : 0.2094303930E+02 ( 0.77567E+00/electron)
V_local (planewave) : -0.2307124903E+03 ( -0.85449E+01/electron)
V_nl (planewave) : 0.1030164617E+02 ( 0.38154E+00/electron)
V_Coul (planewave) : 0.2043236361E+03 ( 0.75675E+01/electron)
V_xc. (planewave) : -0.1422530344E+02 ( -0.52686E+00/electron)
Virial Coefficient : -0.1447378816E+01
orbital energies:
0.3788317E-02 ( 0.103eV)
-0.1696880E+00 ( -4.617eV) -0.1685406E+00 ( -4.586eV)
-0.1807795E+00 ( -4.919eV) -0.1795773E+00 ( -4.887eV)
-0.1866568E+00 ( -5.079eV) -0.1850434E+00 ( -5.035eV)
-0.1868672E+00 ( -5.085eV) -0.1852800E+00 ( -5.042eV)
-0.2080335E+00 ( -5.661eV) -0.2068433E+00 ( -5.629eV)
-0.2083538E+00 ( -5.670eV) -0.2071660E+00 ( -5.637eV)
-0.3226875E+00 ( -8.781eV) -0.3193770E+00 ( -8.691eV)
-0.3229787E+00 ( -8.789eV) -0.3196730E+00 ( -8.699eV)
-0.3488007E+00 ( -9.491eV) -0.3418850E+00 ( -9.303eV)
-0.4929152E+00 ( -13.413eV) -0.4908024E+00 ( -13.356eV)
-0.6639917E+00 ( -18.068eV) -0.6619716E+00 ( -18.013eV)
-0.6645523E+00 ( -18.084eV) -0.6625844E+00 ( -18.030eV)
-0.7458536E+00 ( -20.296eV) -0.7423581E+00 ( -20.201eV)
Total PSPW energy : -0.5175701199E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75049199273429679
== Center of Charge ==
spin up ( 0.0162, -0.0375, 0.1171 )
spin down ( -0.0217, -0.0664, 0.0973 )
total ( -0.0021, -0.0514, 0.1076 )
ionic ( -0.0239, -0.0742, 0.1090 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5664, -0.5504, -0.0546 ) au
|mu| = 0.7916 au, 2.0120 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.176297E+02
main loop : 0.320621E+02
epilogue : 0.558240E+00
total : 0.502500E+02
cputime/step: 0.100194E+01 ( 32 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.502527E+02 0.157040E+01 100.0 %
i/o time : 0.103842E+01 0.324506E-01 2.1 %
FFTs : 0.921635E+01 0.288011E+00 18.3 %
dot products : 0.712005E+00 0.222501E-01 1.4 %
geodesic : 0.196291E+01 0.613408E-01 3.9 %
ffm_dgemm : 0.171697E+00 0.536553E-02 0.3 %
fmf_dgemm : 0.173926E+01 0.543519E-01 3.5 %
mmm_dgemm : 0.396300E-02 0.123844E-03 0.0 %
m_diagonalize : 0.197399E-02 0.616871E-04 0.0 %
exchange correlation : 0.729047E+01 0.227827E+00 14.5 %
local pseudopotentials : 0.276730E-01 0.864781E-03 0.1 %
non-local pseudopotentials : 0.176109E+01 0.550340E-01 3.5 %
structure factors : 0.716579E-01 0.223931E-02 0.1 %
phase factors : 0.180000E-04 0.562500E-06 0.0 %
masking and packing : 0.252393E+01 0.788728E-01 5.0 %
queue fft : 0.118022E+02 0.368819E+00 23.5 %
queue fft (serial) : 0.427152E+01 0.133485E+00 8.5 %
queue fft (message passing): 0.720334E+01 0.225104E+00 14.3 %
non-local psp FFM : 0.436892E+00 0.136529E-01 0.9 %
non-local psp FMF : 0.118761E+01 0.371130E-01 2.4 %
non-local psp FFM A : 0.521109E-01 0.162847E-02 0.1 %
non-local psp FFM B : 0.342542E+00 0.107044E-01 0.7 %
>>> JOB COMPLETED AT Thu Jan 19 16:32:56 2023 <<<
Line search:
step= 1.00 grad=-1.0D-06 hess= 6.5D-07 energy= -51.757012 mode=downhill
new step= 0.81 predicted energy= -51.757012
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.07899259 -0.24397098 0.35894003
2 Cl 17.0000 1.72589592 -0.09455878 0.23181079
3 Cl 17.0000 -0.89219579 1.35556442 0.64046206
4 H 1.0000 -0.27264791 -0.83833376 1.23436697
5 Cl 17.0000 -0.79650581 -1.14760030 -1.03949530
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 255.6932707430
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2159958363 -0.7072654477 1.0303266920
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:32:56 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:33:13 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175701231E+02 -0.11219E-07 0.27945E-06
20 -0.5175701232E+02 -0.96539E-08 0.82327E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:33:38 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175701232E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9369448814E+01 ( -0.34702E+00/electron)
hartree energy : 0.1021671011E+03 ( 0.37840E+01/electron)
exc-corr energy : -0.1140589049E+02 ( -0.42244E+00/electron)
ion-ion energy : 0.5695988999E+02 ( 0.11392E+02/ion)
kinetic (planewave) : 0.2094352865E+02 ( 0.77569E+00/electron)
V_local (planewave) : -0.2307234680E+03 ( -0.85453E+01/electron)
V_nl (planewave) : 0.1030182642E+02 ( 0.38155E+00/electron)
V_Coul (planewave) : 0.2043342022E+03 ( 0.75679E+01/electron)
V_xc. (planewave) : -0.1422553810E+02 ( -0.52687E+00/electron)
Virial Coefficient : -0.1447367250E+01
orbital energies:
0.3812183E-02 ( 0.104eV)
-0.1696643E+00 ( -4.617eV) -0.1685169E+00 ( -4.586eV)
-0.1807654E+00 ( -4.919eV) -0.1795631E+00 ( -4.886eV)
-0.1866375E+00 ( -5.079eV) -0.1850237E+00 ( -5.035eV)
-0.1868522E+00 ( -5.085eV) -0.1852648E+00 ( -5.041eV)
-0.2080301E+00 ( -5.661eV) -0.2068399E+00 ( -5.628eV)
-0.2083501E+00 ( -5.670eV) -0.2071623E+00 ( -5.637eV)
-0.3227050E+00 ( -8.781eV) -0.3193944E+00 ( -8.691eV)
-0.3229995E+00 ( -8.789eV) -0.3196936E+00 ( -8.699eV)
-0.3488214E+00 ( -9.492eV) -0.3419063E+00 ( -9.304eV)
-0.4928936E+00 ( -13.412eV) -0.4907808E+00 ( -13.355eV)
-0.6639905E+00 ( -18.068eV) -0.6619698E+00 ( -18.013eV)
-0.6645556E+00 ( -18.084eV) -0.6625873E+00 ( -18.030eV)
-0.7458947E+00 ( -20.297eV) -0.7423982E+00 ( -20.202eV)
Total PSPW energy : -0.5175701232E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75049174451123335
== Center of Charge ==
spin up ( 0.0162, -0.0374, 0.1171 )
spin down ( -0.0217, -0.0664, 0.0973 )
total ( -0.0021, -0.0514, 0.1075 )
ionic ( -0.0239, -0.0742, 0.1090 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5668, -0.5508, -0.0548 ) au
|mu| = 0.7922 au, 2.0136 Debye
Translation force removed: ( 0.00002 -0.00000 -0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000023 -0.000053 -0.000087 )
2 Cl ( -0.000085 0.000019 -0.000073 )
3 Cl ( 0.000047 -0.000039 -0.000034 )
4 H ( 0.000044 0.000001 0.000072 )
5 Cl ( 0.000027 0.000039 0.000132 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.235610E-03
|F|/nion = 0.471219E-04
max|Fatom|= 0.140305E-03 ( 0.007eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.162569E+02
main loop : 0.263244E+02
epilogue : 0.566740E+00
total : 0.431481E+02
cputime/step: 0.101248E+01 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.431504E+02 0.165963E+01 100.0 %
i/o time : 0.104812E+01 0.403124E-01 2.4 %
FFTs : 0.762265E+01 0.293179E+00 17.7 %
dot products : 0.664694E+00 0.255652E-01 1.5 %
geodesic : 0.155758E+01 0.599070E-01 3.6 %
ffm_dgemm : 0.141872E+00 0.545662E-02 0.3 %
fmf_dgemm : 0.135990E+01 0.523040E-01 3.2 %
mmm_dgemm : 0.366200E-02 0.140846E-03 0.0 %
m_diagonalize : 0.164699E-02 0.633458E-04 0.0 %
exchange correlation : 0.592809E+01 0.228003E+00 13.7 %
local pseudopotentials : 0.619020E-01 0.238085E-02 0.1 %
non-local pseudopotentials : 0.149980E+01 0.576845E-01 3.5 %
structure factors : 0.742039E-01 0.285400E-02 0.2 %
phase factors : 0.179990E-04 0.692269E-06 0.0 %
masking and packing : 0.207807E+01 0.799257E-01 4.8 %
queue fft : 0.961579E+01 0.369838E+00 22.3 %
queue fft (serial) : 0.348500E+01 0.134039E+00 8.1 %
queue fft (message passing): 0.586237E+01 0.225476E+00 13.6 %
non-local psp FFM : 0.358535E+00 0.137898E-01 0.8 %
non-local psp FMF : 0.954449E+00 0.367096E-01 2.2 %
non-local psp FFM A : 0.417439E-01 0.160553E-02 0.1 %
non-local psp FFM B : 0.274330E+00 0.105512E-01 0.6 %
>>> JOB COMPLETED AT Thu Jan 19 16:33:39 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -51.75701232 -7.2D-07 0.00013 0.00006 0.00073 0.00151 1666.1
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 1.81552 0.00009
2 Stretch 1 3 1.81633 0.00005
3 Stretch 1 4 1.07571 -0.00005
4 Stretch 1 5 1.81301 0.00013
5 Bend 2 1 3 112.54907 0.00003
6 Bend 2 1 4 106.34561 -0.00002
7 Bend 2 1 5 112.36144 0.00001
8 Bend 3 1 4 106.25092 -0.00002
9 Bend 3 1 5 112.41354 0.00002
10 Bend 4 1 5 106.32513 -0.00004
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -51.75701232 -7.2D-07 0.00013 0.00006 0.00073 0.00151 1666.1
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 1.81552 0.00009
2 Stretch 1 3 1.81633 0.00005
3 Stretch 1 4 1.07571 -0.00005
4 Stretch 1 5 1.81301 0.00013
5 Bend 2 1 3 112.54907 0.00003
6 Bend 2 1 4 106.34561 -0.00002
7 Bend 2 1 5 112.36144 0.00001
8 Bend 3 1 4 106.25092 -0.00002
9 Bend 3 1 5 112.41354 0.00002
10 Bend 4 1 5 106.32513 -0.00004
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 -0.07899259 -0.24397098 0.35894003
2 Cl 17.0000 1.72589592 -0.09455878 0.23181079
3 Cl 17.0000 -0.89219579 1.35556442 0.64046206
4 H 1.0000 -0.27264791 -0.83833376 1.23436697
5 Cl 17.0000 -0.79650581 -1.14760030 -1.03949530
Atomic Mass
-----------
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 255.6932707430
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2159958363 -0.7072654477 1.0303266920
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 1.81552 0.05433
2 Stretch 1 3 1.81633 0.05515
3 Stretch 1 4 1.07571 -0.01846
4 Stretch 1 5 1.81301 0.05181
5 Bend 2 1 3 112.54907 1.47772
6 Bend 2 1 4 106.34561 -1.47385
7 Bend 2 1 5 112.36144 1.29067
8 Bend 3 1 4 106.25092 -1.56871
9 Bend 3 1 5 112.41354 1.34217
10 Bend 4 1 5 106.32513 -1.49451
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.43083 | 1.81552
3 Cl | 1 C | 3.43237 | 1.81633
4 H | 1 C | 2.03279 | 1.07571
5 Cl | 1 C | 3.42609 | 1.81301
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 Cl | 112.55
2 Cl | 1 C | 4 H | 106.35
2 Cl | 1 C | 5 Cl | 112.36
3 Cl | 1 C | 4 H | 106.25
3 Cl | 1 C | 5 Cl | 112.41
4 H | 1 C | 5 Cl | 106.33
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 1666.1s wall: 1666.1s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 16:33:39 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 16:33:56 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175701232E+02 -0.47917E-08 0.72204E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 16:34:01 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175701232E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9369457240E+01 ( -0.34702E+00/electron)
hartree energy : 0.1021670925E+03 ( 0.37840E+01/electron)
exc-corr energy : -0.1140589002E+02 ( -0.42244E+00/electron)
ion-ion energy : 0.5695988999E+02 ( 0.11392E+02/ion)
kinetic (planewave) : 0.2094352686E+02 ( 0.77569E+00/electron)
V_local (planewave) : -0.2307234575E+03 ( -0.85453E+01/electron)
V_nl (planewave) : 0.1030182582E+02 ( 0.38155E+00/electron)
V_Coul (planewave) : 0.2043341851E+03 ( 0.75679E+01/electron)
V_xc. (planewave) : -0.1422553748E+02 ( -0.52687E+00/electron)
Virial Coefficient : -0.1447367690E+01
orbital energies:
0.3812084E-02 ( 0.104eV)
-0.1696645E+00 ( -4.617eV) -0.1685171E+00 ( -4.586eV)
-0.1807657E+00 ( -4.919eV) -0.1795633E+00 ( -4.886eV)
-0.1866378E+00 ( -5.079eV) -0.1850239E+00 ( -5.035eV)
-0.1868524E+00 ( -5.085eV) -0.1852650E+00 ( -5.041eV)
-0.2080304E+00 ( -5.661eV) -0.2068402E+00 ( -5.628eV)
-0.2083503E+00 ( -5.670eV) -0.2071626E+00 ( -5.637eV)
-0.3227053E+00 ( -8.781eV) -0.3193947E+00 ( -8.691eV)
-0.3229998E+00 ( -8.789eV) -0.3196939E+00 ( -8.699eV)
-0.3488219E+00 ( -9.492eV) -0.3419067E+00 ( -9.304eV)
-0.4928939E+00 ( -13.412eV) -0.4907811E+00 ( -13.355eV)
-0.6639908E+00 ( -18.068eV) -0.6619702E+00 ( -18.013eV)
-0.6645559E+00 ( -18.084eV) -0.6625877E+00 ( -18.030eV)
-0.7458953E+00 ( -20.297eV) -0.7423988E+00 ( -20.202eV)
Total PSPW energy : -0.5175701232E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75049173940004721
== Center of Charge ==
spin up ( 0.0162, -0.0374, 0.1171 )
spin down ( -0.0217, -0.0664, 0.0973 )
total ( -0.0021, -0.0514, 0.1075 )
ionic ( -0.0239, -0.0742, 0.1090 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5668, -0.5508, -0.0548 ) au
|mu| = 0.7923 au, 2.0136 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.168352E+02
main loop : 0.481367E+01
epilogue : 0.559286E+00
total : 0.222081E+02
cputime/step: 0.962735E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.222106E+02 0.444212E+01 100.0 %
i/o time : 0.103848E+01 0.207695E+00 4.7 %
FFTs : 0.150891E+01 0.301782E+00 6.8 %
dot products : 0.903178E-01 0.180636E-01 0.4 %
geodesic : 0.135740E+00 0.271480E-01 0.6 %
ffm_dgemm : 0.142250E-01 0.284500E-02 0.1 %
fmf_dgemm : 0.129033E+00 0.258066E-01 0.6 %
mmm_dgemm : 0.770000E-04 0.154000E-04 0.0 %
m_diagonalize : 0.214999E-03 0.429998E-04 0.0 %
exchange correlation : 0.112951E+01 0.225902E+00 5.1 %
local pseudopotentials : 0.270060E-01 0.540120E-02 0.1 %
non-local pseudopotentials : 0.270588E+00 0.541176E-01 1.2 %
structure factors : 0.146080E-01 0.292160E-02 0.1 %
phase factors : 0.170000E-04 0.340000E-05 0.0 %
masking and packing : 0.454951E+00 0.909903E-01 2.0 %
queue fft : 0.182917E+01 0.365834E+00 8.2 %
queue fft (serial) : 0.669500E+00 0.133900E+00 3.0 %
queue fft (message passing): 0.110932E+01 0.221863E+00 5.0 %
non-local psp FFM : 0.640810E-01 0.128162E-01 0.3 %
non-local psp FMF : 0.184968E+00 0.369936E-01 0.8 %
non-local psp FFM A : 0.800998E-02 0.160200E-02 0.0 %
non-local psp FFM B : 0.506620E-01 0.101324E-01 0.2 %
>>> JOB COMPLETED AT Thu Jan 19 16:34:02 2023 <<<
Saving state for pspw with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1688.9 date: Thu Jan 19 16:34:02 2023
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5175700445E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700445E+02
== Timing ==
cputime in seconds
prologue : 0.167389E+02
main loop : 0.523454E+02
epilogue : 0.562600E+00
total : 0.696469E+02
cputime/step: 0.100664E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:35:12 2023 <<<
atom: 1 xyz: 1(-) wall time: 1758.9 date: Thu Jan 19 16:35:12 2023
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5175700369E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700369E+02
== Timing ==
cputime in seconds
prologue : 0.161632E+02
main loop : 0.524312E+02
epilogue : 0.561423E+00
total : 0.691558E+02
cputime/step: 0.100829E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:36:22 2023 <<<
atom: 1 xyz: 2(+) wall time: 1828.3 date: Thu Jan 19 16:36:22 2023
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5175699915E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175699915E+02
== Timing ==
cputime in seconds
prologue : 0.165156E+02
main loop : 0.523460E+02
epilogue : 0.563349E+00
total : 0.694249E+02
cputime/step: 0.100665E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:37:31 2023 <<<
atom: 1 xyz: 2(-) wall time: 1898.1 date: Thu Jan 19 16:37:31 2023
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5175700058E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700058E+02
== Timing ==
cputime in seconds
prologue : 0.168989E+02
main loop : 0.524352E+02
epilogue : 0.570965E+00
total : 0.699051E+02
cputime/step: 0.100837E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:38:41 2023 <<<
atom: 1 xyz: 3(+) wall time: 1968.3 date: Thu Jan 19 16:38:41 2023
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5175699273E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175699273E+02
== Timing ==
cputime in seconds
prologue : 0.167936E+02
main loop : 0.501860E+02
epilogue : 0.560854E+00
total : 0.675405E+02
cputime/step: 0.100372E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:39:49 2023 <<<
atom: 1 xyz: 3(-) wall time: 2036.1 date: Thu Jan 19 16:39:49 2023
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5175699574E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175699574E+02
== Timing ==
cputime in seconds
prologue : 0.167225E+02
main loop : 0.528888E+02
epilogue : 0.568154E+00
total : 0.701795E+02
cputime/step: 0.101709E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:41:00 2023 <<<
atom: 2 xyz: 1(+) wall time: 2106.6 date: Thu Jan 19 16:41:00 2023
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5175700781E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700781E+02
== Timing ==
cputime in seconds
prologue : 0.167884E+02
main loop : 0.834142E+02
epilogue : 0.568621E+00
total : 0.100771E+03
cputime/step: 0.100499E+01 ( 83 evalulations, 37 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:42:41 2023 <<<
atom: 2 xyz: 1(-) wall time: 2207.7 date: Thu Jan 19 16:42:41 2023
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5175700857E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700857E+02
== Timing ==
cputime in seconds
prologue : 0.168177E+02
main loop : 0.834227E+02
epilogue : 0.568266E+00
total : 0.100809E+03
cputime/step: 0.100509E+01 ( 83 evalulations, 37 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:44:22 2023 <<<
atom: 2 xyz: 2(+) wall time: 2308.8 date: Thu Jan 19 16:44:22 2023
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5175701074E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175701074E+02
== Timing ==
cputime in seconds
prologue : 0.168472E+02
main loop : 0.501995E+02
epilogue : 0.560061E+00
total : 0.676068E+02
cputime/step: 0.100399E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:45:30 2023 <<<
atom: 2 xyz: 2(-) wall time: 2376.7 date: Thu Jan 19 16:45:30 2023
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5175701075E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175701075E+02
== Timing ==
cputime in seconds
prologue : 0.168170E+02
main loop : 0.502865E+02
epilogue : 0.590100E+00
total : 0.676937E+02
cputime/step: 0.100573E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:46:38 2023 <<<
atom: 2 xyz: 3(+) wall time: 2444.7 date: Thu Jan 19 16:46:38 2023
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5175700982E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700982E+02
== Timing ==
cputime in seconds
prologue : 0.167206E+02
main loop : 0.502741E+02
epilogue : 0.566064E+00
total : 0.675607E+02
cputime/step: 0.100548E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:47:46 2023 <<<
atom: 2 xyz: 3(-) wall time: 2512.6 date: Thu Jan 19 16:47:46 2023
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5175701201E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175701201E+02
== Timing ==
cputime in seconds
prologue : 0.162416E+02
main loop : 0.502520E+02
epilogue : 0.567200E+00
total : 0.670608E+02
cputime/step: 0.100504E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:48:53 2023 <<<
atom: 3 xyz: 1(+) wall time: 2579.9 date: Thu Jan 19 16:48:53 2023
Fixed ion positions: 4 5
Total PSPW energy : -0.5175701051E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175701051E+02
== Timing ==
cputime in seconds
prologue : 0.163423E+02
main loop : 0.522516E+02
epilogue : 0.567006E+00
total : 0.691609E+02
cputime/step: 0.100484E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:50:03 2023 <<<
atom: 3 xyz: 1(-) wall time: 2649.4 date: Thu Jan 19 16:50:03 2023
Fixed ion positions: 4 5
Total PSPW energy : -0.5175700975E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700975E+02
== Timing ==
cputime in seconds
prologue : 0.162864E+02
main loop : 0.523755E+02
epilogue : 0.566938E+00
total : 0.692288E+02
cputime/step: 0.100722E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:51:12 2023 <<<
atom: 3 xyz: 2(+) wall time: 2718.9 date: Thu Jan 19 16:51:12 2023
Fixed ion positions: 4 5
Total PSPW energy : -0.5175700770E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700770E+02
== Timing ==
cputime in seconds
prologue : 0.164671E+02
main loop : 0.643658E+02
epilogue : 0.597481E+00
total : 0.814303E+02
cputime/step: 0.100572E+01 ( 64 evalulations, 29 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:52:34 2023 <<<
atom: 3 xyz: 2(-) wall time: 2800.7 date: Thu Jan 19 16:52:34 2023
Fixed ion positions: 4 5
Total PSPW energy : -0.5175700793E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700793E+02
== Timing ==
cputime in seconds
prologue : 0.164595E+02
main loop : 0.644836E+02
epilogue : 0.565359E+00
total : 0.815085E+02
cputime/step: 0.100756E+01 ( 64 evalulations, 29 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:53:56 2023 <<<
atom: 3 xyz: 3(+) wall time: 2882.5 date: Thu Jan 19 16:53:56 2023
Fixed ion positions: 4 5
Total PSPW energy : -0.5175701042E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175701042E+02
== Timing ==
cputime in seconds
prologue : 0.167138E+02
main loop : 0.512000E+02
epilogue : 0.568731E+00
total : 0.684825E+02
cputime/step: 0.100392E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:55:04 2023 <<<
atom: 3 xyz: 3(-) wall time: 2951.3 date: Thu Jan 19 16:55:04 2023
Fixed ion positions: 4 5
Total PSPW energy : -0.5175701160E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175701160E+02
== Timing ==
cputime in seconds
prologue : 0.167694E+02
main loop : 0.504379E+02
epilogue : 0.564367E+00
total : 0.677717E+02
cputime/step: 0.100876E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:56:13 2023 <<<
atom: 4 xyz: 1(+) wall time: 3019.3 date: Thu Jan 19 16:56:13 2023
Fixed ion positions: 5
Total PSPW energy : -0.5175700980E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700980E+02
== Timing ==
cputime in seconds
prologue : 0.167458E+02
main loop : 0.343229E+02
epilogue : 0.567609E+00
total : 0.516362E+02
cputime/step: 0.100950E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:57:04 2023 <<<
atom: 4 xyz: 1(-) wall time: 3071.3 date: Thu Jan 19 16:57:04 2023
Fixed ion positions: 5
Total PSPW energy : -0.5175700850E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700850E+02
== Timing ==
cputime in seconds
prologue : 0.169314E+02
main loop : 0.346187E+02
epilogue : 0.562622E+00
total : 0.521127E+02
cputime/step: 0.101820E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:57:57 2023 <<<
atom: 4 xyz: 2(+) wall time: 3123.7 date: Thu Jan 19 16:57:57 2023
Fixed ion positions: 5
Total PSPW energy : -0.5175700537E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700537E+02
== Timing ==
cputime in seconds
prologue : 0.166000E+02
main loop : 0.343192E+02
epilogue : 0.563151E+00
total : 0.514824E+02
cputime/step: 0.100939E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:58:49 2023 <<<
atom: 4 xyz: 2(-) wall time: 3175.5 date: Thu Jan 19 16:58:49 2023
Fixed ion positions: 5
Total PSPW energy : -0.5175700540E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700540E+02
== Timing ==
cputime in seconds
prologue : 0.162896E+02
main loop : 0.343939E+02
epilogue : 0.558185E+00
total : 0.512417E+02
cputime/step: 0.101159E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 16:59:40 2023 <<<
atom: 4 xyz: 3(+) wall time: 3227.0 date: Thu Jan 19 16:59:40 2023
Fixed ion positions: 5
Total PSPW energy : -0.5175700077E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700077E+02
== Timing ==
cputime in seconds
prologue : 0.163712E+02
main loop : 0.342706E+02
epilogue : 0.566405E+00
total : 0.512083E+02
cputime/step: 0.100796E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 17:00:32 2023 <<<
atom: 4 xyz: 3(-) wall time: 3278.5 date: Thu Jan 19 17:00:32 2023
Fixed ion positions: 5
Total PSPW energy : -0.5175700014E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700014E+02
== Timing ==
cputime in seconds
prologue : 0.162837E+02
main loop : 0.343863E+02
epilogue : 0.561860E+00
total : 0.512318E+02
cputime/step: 0.101136E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 17:01:23 2023 <<<
atom: 5 xyz: 1(+) wall time: 3330.1 date: Thu Jan 19 17:01:23 2023
Total PSPW energy : -0.5175701070E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175701070E+02
== Timing ==
cputime in seconds
prologue : 0.164092E+02
main loop : 0.522480E+02
epilogue : 0.563910E+00
total : 0.692211E+02
cputime/step: 0.100477E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 17:02:33 2023 <<<
atom: 5 xyz: 1(-) wall time: 3399.6 date: Thu Jan 19 17:02:33 2023
Total PSPW energy : -0.5175700990E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700990E+02
== Timing ==
cputime in seconds
prologue : 0.163544E+02
main loop : 0.528656E+02
epilogue : 0.562199E+00
total : 0.697822E+02
cputime/step: 0.101665E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 17:03:43 2023 <<<
atom: 5 xyz: 2(+) wall time: 3469.7 date: Thu Jan 19 17:03:43 2023
Total PSPW energy : -0.5175701033E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175701033E+02
== Timing ==
cputime in seconds
prologue : 0.166797E+02
main loop : 0.524907E+02
epilogue : 0.566915E+00
total : 0.697373E+02
cputime/step: 0.100944E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 17:04:53 2023 <<<
atom: 5 xyz: 2(-) wall time: 3539.7 date: Thu Jan 19 17:04:53 2023
Total PSPW energy : -0.5175701008E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175701008E+02
== Timing ==
cputime in seconds
prologue : 0.167471E+02
main loop : 0.523483E+02
epilogue : 0.569975E+00
total : 0.696653E+02
cputime/step: 0.100670E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 17:06:03 2023 <<<
atom: 5 xyz: 3(+) wall time: 3609.7 date: Thu Jan 19 17:06:03 2023
Total PSPW energy : -0.5175700884E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700884E+02
== Timing ==
cputime in seconds
prologue : 0.170918E+02
main loop : 0.565536E+02
epilogue : 0.567134E+00
total : 0.742125E+02
cputime/step: 0.100989E+01 ( 56 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 17:07:17 2023 <<<
atom: 5 xyz: 3(-) wall time: 3684.2 date: Thu Jan 19 17:07:17 2023
Total PSPW energy : -0.5175700699E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5175700699E+02
== Timing ==
cputime in seconds
prologue : 0.167929E+02
main loop : 0.542932E+02
epilogue : 0.564072E+00
total : 0.716502E+02
cputime/step: 0.100543E+01 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Thu Jan 19 17:08:29 2023 <<<
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1663 0.0320 -0.0450 -0.0429 -0.0078 0.0097 -0.0327 0.0082
2 0.0320 0.2503 -0.1403 -0.0204 -0.0348 0.0062 0.0154 -0.0663
3 -0.0450 -0.1403 0.3630 0.0288 0.0066 -0.0389 -0.0046 0.0207
4 -0.0429 -0.0204 0.0288 0.0856 0.0118 -0.0144 -0.0256 0.0201
5 -0.0078 -0.0348 0.0066 0.0118 0.0324 0.0007 0.0215 0.0068
6 0.0097 0.0062 -0.0389 -0.0144 0.0007 0.0293 0.0057 -0.0010
7 -0.0327 0.0154 -0.0046 -0.0256 0.0215 0.0057 0.0450 -0.0359
8 0.0082 -0.0663 0.0207 0.0201 0.0068 -0.0010 -0.0359 0.0920
9 0.0004 0.0036 -0.0341 0.0037 -0.0038 0.0044 0.0016 0.0070
10 -0.0396 -0.0294 0.0433 -0.0215 -0.0098 0.0137 -0.0069 0.0099
11 -0.0294 -0.1211 0.1329 -0.0003 -0.0058 0.0016 0.0027 -0.0234
12 0.0430 0.1323 -0.2273 -0.0000 0.0012 -0.0064 0.0015 -0.0042
13 -0.0325 -0.0020 -0.0148 -0.0242 -0.0146 -0.0184 0.0061 0.0028
14 -0.0040 -0.0317 -0.0144 -0.0111 0.0009 -0.0062 -0.0015 -0.0236
15 -0.0090 -0.0030 -0.0717 -0.0160 -0.0053 0.0034 0.0016 -0.0206
9 10 11 12 13 14 15
1 0.0004 -0.0396 -0.0294 0.0430 -0.0325 -0.0040 -0.0090
2 0.0036 -0.0294 -0.1211 0.1323 -0.0020 -0.0317 -0.0030
3 -0.0341 0.0433 0.1329 -0.2273 -0.0148 -0.0144 -0.0717
4 0.0037 -0.0215 -0.0003 -0.0000 -0.0242 -0.0111 -0.0160
5 -0.0038 -0.0098 -0.0058 0.0012 -0.0146 0.0009 -0.0053
6 0.0044 0.0137 0.0016 -0.0064 -0.0184 -0.0062 0.0034
7 0.0016 -0.0069 0.0027 0.0015 0.0061 -0.0015 0.0016
8 0.0070 0.0099 -0.0234 -0.0042 0.0028 -0.0236 -0.0206
9 0.0272 -0.0045 0.0100 -0.0042 0.0030 -0.0226 -0.0038
10 -0.0045 0.0642 0.0281 -0.0413 0.0004 0.0000 -0.0154
11 0.0100 0.0281 0.1395 -0.1268 -0.0033 0.0025 -0.0212
12 -0.0042 -0.0413 -0.1268 0.2381 -0.0026 0.0015 -0.0194
13 0.0030 0.0004 -0.0033 -0.0026 0.0416 0.0106 0.0271
14 -0.0226 0.0000 0.0025 0.0015 0.0106 0.0436 0.0348
15 -0.0038 -0.0154 -0.0212 -0.0194 0.0271 0.0348 0.0892
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.3642 [ 6.5527]
d_dipole_x/ = -0.1474 [ -0.7080]
d_dipole_x/ = 0.1622 [ 0.7790]
d_dipole_x/ = -0.5748 [ -2.7610]
d_dipole_x/ = -0.0249 [ -0.1196]
d_dipole_x/ = -0.0016 [ -0.0075]
d_dipole_x/ = -0.2732 [ -1.3121]
d_dipole_x/ = 0.4992 [ 2.3978]
d_dipole_x/ = 0.0426 [ 0.2048]
d_dipole_x/ = -0.0896 [ -0.4303]
d_dipole_x/ = 0.0087 [ 0.0420]
d_dipole_x/ = -0.0165 [ -0.0792]
d_dipole_x/ = -0.2329 [ -1.1186]
d_dipole_x/ = -0.2027 [ -0.9737]
d_dipole_x/ = -0.3374 [ -1.6208]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.1413 [ -0.6786]
d_dipole_y/ = 1.0407 [ 4.9989]
d_dipole_y/ = 0.5233 [ 2.5135]
d_dipole_y/ = 0.2522 [ 1.2113]
d_dipole_y/ = -0.0430 [ -0.2066]
d_dipole_y/ = -0.0753 [ -0.3616]
d_dipole_y/ = 0.2337 [ 1.1225]
d_dipole_y/ = -0.5382 [ -2.5850]
d_dipole_y/ = -0.1551 [ -0.7451]
d_dipole_y/ = 0.0083 [ 0.0396]
d_dipole_y/ = -0.0709 [ -0.3405]
d_dipole_y/ = -0.0437 [ -0.2099]
d_dipole_y/ = -0.1907 [ -0.9162]
d_dipole_y/ = -0.3164 [ -1.5196]
d_dipole_y/ = -0.4644 [ -2.2308]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.1537 [ 0.7381]
d_dipole_z/ = 0.5236 [ 2.5150]
d_dipole_z/ = 0.5978 [ 2.8713]
d_dipole_z/ = 0.0613 [ 0.2946]
d_dipole_z/ = -0.0754 [ -0.3623]
d_dipole_z/ = 0.0041 [ 0.0199]
d_dipole_z/ = 0.0674 [ 0.3239]
d_dipole_z/ = -0.2395 [ -1.1502]
d_dipole_z/ = -0.0369 [ -0.1771]
d_dipole_z/ = -0.0150 [ -0.0718]
d_dipole_z/ = -0.0416 [ -0.1997]
d_dipole_z/ = -0.0556 [ -0.2670]
d_dipole_z/ = -0.2152 [ -1.0334]
d_dipole_z/ = -0.3187 [ -1.5305]
d_dipole_z/ = -0.3740 [ -1.7963]
triangle hessian written to /Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.hess
derivative dipole written to /Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.fd_ddipole
Deleting state for pspw with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.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 -1.4927435D-01 -4.6103830D-01 6.7829831D-01 1.2000000D+01
Cl 2 3.2614704D+00 -1.7869018D-01 4.3805887D-01 3.4968850D+01
Cl 3 -1.6860056D+00 2.5616453D+00 1.2102978D+00 3.4968850D+01
H 4 -5.1522985D-01 -1.5842211D+00 2.3326153D+00 1.0078250D+00
Cl 5 -1.5051777D+00 -2.1686501D+00 -1.9643613D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.38589D+01
2 2.66644D+00 2.08604D+01
3 -3.74593D+00 -1.16956D+01 3.02529D+01
4 -2.09663D+00 -9.96443D-01 1.40418D+00 2.44793D+00
5 -3.83092D-01 -1.69869D+00 3.20454D-01 3.37536D-01 9.25861D-01
6 4.72817D-01 3.02487D-01 -1.90079D+00 -4.11535D-01 1.98338D-02 8.38082D-01
7 -1.59862D+00 7.53569D-01 -2.23287D-01 -7.32276D-01 6.13525D-01 1.61937D-01 1.28774D+00
8 3.98390D-01 -3.23497D+00 1.00936D+00 5.73759D-01 1.94999D-01 -2.77536D-02 -1.02668D+00 2.63031D+00
9 2.12465D-02 1.76857D-01 -1.66320D+00 1.06662D-01 -1.07417D-01 1.26729D-01 4.62797D-02 2.01446D-01 7.79084D-01
10 -1.13962D+01 -8.46743D+00 1.24578D+01 -3.61587D+00 -1.65328D+00 2.31413D+00 -1.15712D+00 1.66381D+00 -7.52638D-01 6.37475D+01
11 -8.44645D+00 -3.48314D+01 3.82077D+01 -5.36298D-02 -9.84624D-01 2.68309D-01 4.62379D-01 -3.93905D+00 1.68752D+00 2.78785D+01
12 1.23753D+01 3.80518D+01 -6.53514D+01 -6.21416D-03 2.02929D-01 -1.08272D+00 2.59235D-01 -7.05688D-01 -7.03519D-01 -4.09873D+01
13 -1.58477D+00 -9.90727D-02 -7.22159D-01 -6.91527D-01 -4.17083D-01 -5.27461D-01 1.74530D-01 7.94313D-02 8.47978D-02 6.87980D-02
14 -1.97035D-01 -1.54592D+00 -7.04585D-01 -3.16365D-01 2.63590D-02 -1.77787D-01 -4.41185D-02 -6.74227D-01 -6.45310D-01 4.60175D-03
15 -4.37034D-01 -1.45677D-01 -3.49936D+00 -4.58762D-01 -1.52654D-01 9.85694D-02 4.59593D-02 -5.87740D-01 -1.08393D-01 -2.60015D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 1.38452D+02
12 -1.25781D+02 2.36277D+02
13 -5.50274D-01 -4.33467D-01 1.18877D+00
14 4.26271D-01 2.46870D-01 3.03538D-01 1.24793D+00
15 -3.56343D+00 -3.26691D+00 7.74817D-01 9.95665D-01 2.55214D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -120.48 -110.49 -89.10 -50.64 45.90 93.77
1 0.02816 -0.04983 0.05479 -0.00744 0.00602 -0.03539
2 0.05639 -0.04755 -0.06212 -0.03262 -0.00207 0.01026
3 0.07839 0.05899 0.01490 0.02768 0.01785 0.00709
4 0.03148 -0.06565 0.07389 -0.00888 -0.00523 -0.02300
5 0.04502 -0.00664 -0.04433 -0.10726 0.01954 -0.06105
6 0.06019 0.06593 0.04231 -0.02034 -0.03194 0.10982
7 0.02182 -0.08566 0.04791 0.06819 -0.00259 0.00473
8 0.05411 -0.06419 -0.07800 0.00858 0.00098 0.05239
9 0.05943 0.06349 0.00793 0.05400 -0.05769 -0.09347
10 0.04324 -0.05966 0.05901 -0.00015 0.03253 -0.08521
11 0.08177 -0.05992 -0.07330 -0.03285 0.04742 0.03405
12 0.10006 0.05298 0.01068 0.03096 0.05452 0.01279
13 0.03029 -0.01660 0.07797 -0.08313 -0.02451 0.00038
14 0.03924 -0.02793 -0.04645 0.00893 -0.11516 0.00104
15 0.09249 0.01561 -0.00403 0.03554 0.09831 -0.00683
7 8 9 10 11 12
Frequency 227.10 238.87 304.51 577.26 588.98 612.31
1 0.01495 0.00433 -0.01147 0.24493 0.10953 -0.01700
2 -0.00246 0.02590 0.03336 -0.09869 0.19538 -0.13742
3 -0.00741 0.01080 -0.06069 -0.04671 0.13714 0.20456
4 0.08315 0.04030 0.07984 -0.03250 -0.01460 0.03042
5 0.02762 -0.08631 -0.00688 -0.00116 -0.01838 0.01806
6 0.03088 -0.05202 0.02812 0.01519 -0.00473 -0.02454
7 -0.02688 -0.10197 -0.04282 -0.02728 -0.00080 -0.01013
8 -0.06562 0.01393 0.06690 0.03003 -0.02925 0.04222
9 -0.04554 -0.01374 0.05725 0.00066 -0.00680 -0.01959
10 0.05142 0.01208 -0.00679 0.14304 0.06092 -0.02545
11 -0.01719 0.04251 0.03291 -0.05296 0.11758 -0.13448
12 -0.00940 0.02370 -0.05962 -0.03832 0.07550 0.20741
13 -0.09623 0.04896 -0.03904 -0.01545 -0.01766 -0.00875
14 0.05427 0.03622 -0.07759 0.00534 -0.02149 -0.00175
15 0.02179 0.04448 -0.04926 0.00224 -0.04481 -0.04095
13 14 15
Frequency 1205.02 1225.03 3080.23
1 0.00094 0.05340 0.01455
2 0.04713 -0.00698 0.04479
3 0.03470 0.00863 -0.06622
4 0.00035 0.00974 0.00003
5 0.00144 0.00437 0.00029
6 0.00050 -0.00615 -0.00042
7 -0.00143 0.00248 0.00012
8 0.00998 -0.00554 0.00026
9 -0.00347 0.00287 -0.00043
10 -0.01732 -0.95752 -0.17381
11 -0.79983 0.11476 -0.53037
12 -0.54828 -0.13456 0.77595
13 0.00196 -0.00116 0.00001
14 -0.00239 0.00010 -0.00006
15 0.01362 0.00726 0.00027
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -120.484 || -0.019 -0.034 0.013
2 -110.487 || -0.054 -0.105 0.066
3 -89.104 || -0.097 0.056 0.075
4 -50.639 || -0.001 -0.068 0.037
5 45.902 || 0.025 0.021 0.048
6 93.768 || -0.017 -0.027 0.002
7 227.100 || -0.273 0.183 0.053
8 238.865 || -0.085 -0.119 -0.107
9 304.511 || 0.071 0.111 0.084
10 577.255 || 1.784 -0.898 -0.240
11 588.984 || 0.744 1.410 1.086
12 612.308 || 0.237 -0.122 0.241
13 1205.022 || 0.019 0.656 0.492
14 1225.028 || 0.735 -0.085 0.124
15 3080.233 || 0.003 0.058 -0.156
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -120.484 || 0.000071 0.002 0.069 0.026
2 -110.487 || 0.000799 0.018 0.779 0.295
3 -89.104 || 0.000789 0.018 0.769 0.291
4 -50.639 || 0.000258 0.006 0.251 0.095
5 45.902 || 0.000146 0.003 0.143 0.054
6 93.768 || 0.000043 0.001 0.042 0.016
7 227.100 || 0.004810 0.111 4.689 1.775
8 238.865 || 0.001424 0.033 1.388 0.526
9 304.511 || 0.001056 0.024 1.030 0.390
10 577.255 || 0.175332 4.045 170.922 64.713
11 588.984 || 0.161349 3.722 157.291 59.552
12 612.308 || 0.005594 0.129 5.453 2.065
13 1205.022 || 0.029119 0.672 28.387 10.748
14 1225.028 || 0.024410 0.563 23.796 9.009
15 3080.233 || 0.001203 0.028 1.173 0.444
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.1252D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.31502D+01
2 2.73759D+00 2.08713D+01
3 -3.86954D+00 -1.17953D+01 3.03876D+01
4 -2.08552D+00 -9.71100D-01 1.29954D+00 2.74116D+00
5 -2.81171D-01 -1.67147D+00 2.75515D-01 3.03865D-01 9.09273D-01
6 3.90496D-01 2.78359D-01 -1.82833D+00 -3.22520D-01 4.67652D-02 7.90542D-01
7 -1.78326D+00 7.18546D-01 -3.74753D-01 -5.30370D-01 6.00624D-01 9.94809D-02 1.37249D+00
8 2.91156D-01 -3.13798D+00 9.07940D-01 5.46967D-01 1.27382D-01 -1.10706D-01 -9.65061D-01 2.85336D+00
9 4.62659D-02 1.59802D-01 -1.56438D+00 4.99089D-02 -1.28276D-01 1.37915D-01 -4.61031D-02 2.68013D-01 7.66418D-01
10 -1.20960D+01 -8.07234D+00 1.22686D+01 -3.04678D+00 -2.38041D+00 2.94296D+00 -1.45650D-01 1.73070D+00 -9.41482D-01 5.95877D+01
11 -8.40623D+00 -3.43561D+01 3.79603D+01 -1.22972D-01 -3.28106D-01 2.81769D-01 1.80823D-01 -3.64377D+00 2.18426D+00 3.05342D+01
12 1.23919D+01 3.78940D+01 -6.43383D+01 -2.09952D-01 5.79306D-04 7.54676D-03 1.86192D-01 -1.07970D+00 4.88711D-01 -4.15477D+01
13 -1.78110D+00 1.92857D-02 -7.40806D-01 -4.71848D-01 -3.35665D-01 -5.05330D-01 2.27241D-01 -4.62805D-02 1.28924D-01 1.62296D-01
14 -1.86570D-01 -1.58443D+00 -7.18128D-01 -2.61084D-01 -1.80258D-03 -1.46957D-01 -8.71864D-02 -5.23922D-01 -6.04163D-01 1.94814D-01
15 -2.73703D-01 3.84221D-02 -3.48589D+00 -4.53016D-01 -7.99850D-02 1.41298D-01 1.34543D-01 -5.05882D-01 -7.08869D-02 -2.13505D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 1.39385D+02
12 -1.28289D+02 2.38710D+02
13 -3.17160D-01 -1.81995D-01 1.26042D+00
14 4.34871D-01 6.59957D-01 4.24491D-01 1.38006D+00
15 -2.92403D+00 -3.33170D+00 8.41267D-01 1.05976D+00 2.53724D+00
center of mass
--------------
x = 0.00124925 y = 0.00309481 z = -0.00474811
moments of inertia (a.u.)
------------------
603.992419522291 55.614768663099 -79.571489709837
55.614768663099 755.002386633234 -247.171062527354
-79.571489709837 -247.171062527354 951.254057825879
Rotational Constants
--------------------
A= 0.102840 cm-1 ( 0.147960 K)
B= 0.102361 cm-1 ( 0.147271 K)
C= 0.052958 cm-1 ( 0.076193 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 11.446 kcal/mol ( 0.018241 au)
Thermal correction to Energy = 14.459 kcal/mol ( 0.023041 au)
Thermal correction to Enthalpy = 15.051 kcal/mol ( 0.023985 au)
Total Entropy = 74.237 cal/mol-K
- Translational = 40.191 cal/mol-K (mol. weight = 117.9144)
- Rotational = 27.449 cal/mol-K (symmetry # = 1)
- Vibrational = 6.596 cal/mol-K
Cv (constant volume heat capacity) = 14.790 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 8.831 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 -0.06952 -0.06262 -0.01006 0.01404 0.00282 0.02412
2 -0.00533 -0.02981 0.00261 -0.02313 0.02271 -0.08568
3 0.00140 0.00059 0.05065 0.04558 0.06513 -0.00011
4 -0.07193 -0.05609 0.00053 0.00848 -0.00250 0.02158
5 0.05251 -0.11099 -0.04049 0.00735 0.03157 -0.05480
6 0.03521 -0.00210 0.15039 0.00247 0.00008 0.00010
7 -0.12504 0.00972 0.01218 0.00078 -0.00264 -0.00379
8 -0.03307 0.00681 0.02269 -0.04844 0.03150 -0.09873
9 -0.00137 0.00146 0.00084 0.15108 -0.00060 -0.00660
10 -0.06664 -0.08805 -0.07272 0.04656 0.03554 0.03408
11 -0.01798 -0.02092 0.00976 -0.07090 0.07089 -0.08568
12 -0.00656 0.00100 0.04164 0.02034 0.10508 0.00209
13 -0.01570 -0.10531 0.04616 -0.01337 -0.03292 0.04043
14 -0.01749 0.00216 0.01551 0.03958 -0.06343 -0.10352
15 -0.01836 0.00184 0.01347 0.01913 0.13912 0.00306
7 8 9 10 11 12
P.Frequency 226.99 238.27 306.56 555.43 586.29 627.14
1 0.02118 0.00437 -0.01146 0.25477 0.05576 -0.03083
2 -0.00386 0.02964 0.03499 -0.06058 0.21308 -0.13646
3 -0.00698 0.01664 -0.06054 -0.00750 0.14396 0.21030
4 0.09594 0.03561 0.08314 -0.03747 -0.00899 0.02807
5 0.01534 -0.08322 -0.00735 -0.00654 -0.01735 0.01466
6 0.03550 -0.04754 0.02108 0.01479 -0.00635 -0.02057
7 -0.02562 -0.09715 -0.04004 -0.03029 0.00242 -0.00873
8 -0.06765 0.02417 0.07181 0.02753 -0.03630 0.03637
9 -0.05282 -0.00135 0.05092 -0.00282 -0.00442 -0.01588
10 0.05590 0.00873 -0.00648 0.18041 0.02564 -0.02438
11 -0.01624 0.04504 0.03503 -0.04229 0.12809 -0.13064
12 -0.00738 0.02872 -0.05765 -0.01149 0.08087 0.21254
13 -0.07921 0.05979 -0.03899 -0.02487 -0.01330 -0.00805
14 0.05410 0.04758 -0.07747 0.00102 -0.02316 -0.00043
15 0.01993 0.04235 -0.04956 -0.00907 -0.04096 -0.04184
13 14 15
P.Frequency 1167.99 1205.56 3096.49
1 0.05276 0.03361 0.01450
2 -0.03570 0.03158 0.04398
3 -0.01163 0.03347 -0.06475
4 0.00676 0.00540 -0.00005
5 0.00608 0.00415 0.00012
6 -0.00673 -0.00602 -0.00009
7 -0.00034 -0.00102 0.00008
8 -0.01070 0.00522 0.00006
9 0.00676 -0.00378 -0.00011
10 -0.77629 -0.54759 -0.17504
11 0.53942 -0.60041 -0.53267
12 0.19595 -0.53118 0.77614
13 -0.00215 -0.00013 0.00004
14 0.00132 -0.00290 0.00007
15 -0.00169 0.01362 0.00006
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.081 0.054 0.016
2 0.000 || -0.067 -0.065 0.012
3 0.000 || -0.048 -0.055 0.037
4 0.000 || -0.046 -0.058 0.036
5 0.000 || -0.012 -0.047 0.033
6 0.000 || -0.035 -0.008 0.067
7 226.985 || -0.291 0.190 0.053
8 238.274 || -0.068 -0.149 -0.122
9 306.556 || 0.068 0.121 0.085
10 555.430 || 1.879 -0.582 0.004
11 586.285 || 0.354 1.563 1.111
12 627.142 || 0.140 -0.086 0.254
13 1167.988 || 0.664 -0.464 -0.175
14 1205.564 || 0.455 0.484 0.476
15 3096.490 || 0.005 0.058 -0.153
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000424 0.010 0.413 0.156
2 0.000 || 0.000382 0.009 0.372 0.141
3 0.000 || 0.000286 0.007 0.279 0.106
4 0.000 || 0.000295 0.007 0.287 0.109
5 0.000 || 0.000150 0.003 0.146 0.055
6 0.000 || 0.000251 0.006 0.245 0.093
7 226.985 || 0.005345 0.123 5.211 1.973
8 238.274 || 0.001801 0.042 1.755 0.665
9 306.556 || 0.001144 0.026 1.115 0.422
10 555.430 || 0.167670 3.868 163.453 61.885
11 586.285 || 0.164862 3.804 160.716 60.849
12 627.142 || 0.003964 0.091 3.865 1.463
13 1167.988 || 0.029740 0.686 28.992 10.977
14 1205.564 || 0.028923 0.667 28.196 10.675
15 3096.490 || 0.001167 0.027 1.138 0.431
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 2090.3s wall: 2090.3s
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 Thu Jan 19 17:08:30 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
processor grid : 8 x 1
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
C : 1 Cl : 3 H : 1
number of electrons: spin up= 14 ( 14 per task) down= 13 ( 13 per task) (Fourier space)
number of orbitals : spin up= 14 ( 14 per task) down= 13 ( 13 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jan 19 17:08:46 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5175701232E+02 -0.24511E-08 0.44344E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jan 19 17:08:51 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 14.00000 down= 13.00000 (real space)
total energy : -0.5175701232E+02 ( -0.10351E+02/ion)
total orbital energy: -0.9369465019E+01 ( -0.34702E+00/electron)
hartree energy : 0.1021670846E+03 ( 0.37840E+01/electron)
exc-corr energy : -0.1140588957E+02 ( -0.42244E+00/electron)
ion-ion energy : 0.5695988999E+02 ( 0.11392E+02/ion)
kinetic (planewave) : 0.2094352523E+02 ( 0.77569E+00/electron)
V_local (planewave) : -0.2307234478E+03 ( -0.85453E+01/electron)
V_nl (planewave) : 0.1030182517E+02 ( 0.38155E+00/electron)
V_Coul (planewave) : 0.2043341692E+03 ( 0.75679E+01/electron)
V_xc. (planewave) : -0.1422553690E+02 ( -0.52687E+00/electron)
Virial Coefficient : -0.1447368097E+01
orbital energies:
0.3811993E-02 ( 0.104eV)
-0.1696647E+00 ( -4.617eV) -0.1685173E+00 ( -4.586eV)
-0.1807659E+00 ( -4.919eV) -0.1795635E+00 ( -4.886eV)
-0.1866380E+00 ( -5.079eV) -0.1850242E+00 ( -5.035eV)
-0.1868527E+00 ( -5.085eV) -0.1852653E+00 ( -5.041eV)
-0.2080306E+00 ( -5.661eV) -0.2068404E+00 ( -5.628eV)
-0.2083505E+00 ( -5.670eV) -0.2071628E+00 ( -5.637eV)
-0.3227056E+00 ( -8.781eV) -0.3193951E+00 ( -8.691eV)
-0.3230002E+00 ( -8.789eV) -0.3196942E+00 ( -8.699eV)
-0.3488223E+00 ( -9.492eV) -0.3419072E+00 ( -9.304eV)
-0.4928942E+00 ( -13.412eV) -0.4907814E+00 ( -13.355eV)
-0.6639912E+00 ( -18.068eV) -0.6619705E+00 ( -18.013eV)
-0.6645562E+00 ( -18.084eV) -0.6625880E+00 ( -18.030eV)
-0.7458958E+00 ( -20.297eV) -0.7423993E+00 ( -20.202eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-170566.emovecs
- spin, nalpha, nbeta: 2 8 8
input epsi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.emovecs
orbital 1 current e= 0.207E-01 (error=0.551E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e= 0.708E-02 (error=0.989E-07) iterations 84( 40 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.430E-01 (error=0.184E-04) iterations 121( 117 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.424E-01 (error=0.633E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.420E-01 (error=0.255E-06) iterations 121( 46 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.420E-01 (error=0.961E-07) iterations 30( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.558E-01 (error=0.944E-05) iterations 121( 108 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.530E-01 (error=0.371E-04) iterations 121( 59 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.517E-01 (error=0.114E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.431E-01 (error=0.361E-05) iterations 121( 78 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.430E-01 (error=0.996E-07) iterations 73( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.526E-01 (error=0.182E-04) iterations 121( 119 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.522E-01 (error=0.154E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.549E-01 (error=0.246E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.526E-01 (error=0.480E-05) iterations 121( 52 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.522E-01 (error=0.545E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.522E-01 (error=0.956E-07) iterations 103( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.593E-01 (error=0.974E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.552E-01 (error=0.102E-04) iterations 121( 98 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.559E-01 (error=0.241E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.545E-01 (error=0.104E-04) iterations 121( 14 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.541E-01 (error=0.496E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.541E-01 (error=0.998E-07) iterations 106( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.566E-01 (error=0.118E-04) iterations 121( 108 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.562E-01 (error=0.425E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.567E-01 (error=0.307E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.562E-01 (error=0.260E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.562E-01 (error=0.863E-07) iterations 7( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.666E-01 (error=0.117E-04) iterations 121( 102 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.638E-01 (error=0.374E-04) iterations 121( 50 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.659E-01 (error=0.126E-04) iterations 121( 83 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.601E-01 (error=0.186E-04) iterations 121( 79 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.595E-01 (error=0.989E-07) iterations 105( 10 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.657E-01 (error=0.995E-05) iterations 121( 94 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.654E-01 (error=0.108E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.661E-01 (error=0.612E-05) iterations 121( 82 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.658E-01 (error=0.147E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.656E-01 (error=0.536E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.654E-01 (error=0.849E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.654E-01 (error=0.104E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 9 current e= 0.199E-01 (error=0.208E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 9 current e= 0.176E-01 (error=0.853E-07) iterations 62( 17 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e= 0.577E-01 (error=0.361E-05) iterations 121( 104 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e= 0.577E-01 (error=0.935E-07) iterations 108( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e= 0.615E-01 (error=0.112E-04) iterations 121( 112 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e= 0.614E-01 (error=0.967E-07) iterations 56( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.610E-01 (error=0.207E-05) iterations 121( 94 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.610E-01 (error=0.914E-07) iterations 43( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.893E-01 (error=0.426E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.888E-01 (error=0.958E-07) iterations 107( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.101E+00 (error=0.642E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.990E-01 (error=0.356E-05) iterations 121( 64 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.106E+00 (error=0.111E-03) iterations 121( 95 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.993E-01 (error=0.154E-04) iterations 121( 118 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.987E-01 (error=0.426E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.987E-01 (error=0.104E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.987E-01 (error=0.859E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.103E+00 (error=0.348E-04) iterations 121( 85 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.997E-01 (error=0.312E-05) iterations 121( 66 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.108E+00 (error=0.468E-04) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.103E+00 (error=0.129E-04) iterations 121( 85 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.100E+00 (error=0.797E-05) iterations 121( 62 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.997E-01 (error=0.257E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.995E-01 (error=0.177E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.104E+00 (error=0.507E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.102E+00 (error=0.130E-05) iterations 121( 60 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.108E+00 (error=0.446E-04) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.104E+00 (error=0.814E-05) iterations 121( 78 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.102E+00 (error=0.100E-04) iterations 121( 42 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.101E+00 (error=0.914E-07) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.6535901E-01 ( 1.779eV) 0.1012834E+00 ( 2.756eV)
0.5946805E-01 ( 1.618eV) 0.9951718E-01 ( 2.708eV)
0.5618104E-01 ( 1.529eV) 0.9868019E-01 ( 2.685eV)
0.5412600E-01 ( 1.473eV) 0.8881018E-01 ( 2.417eV)
0.5220663E-01 ( 1.421eV) 0.6138119E-01 ( 1.670eV)
0.4301409E-01 ( 1.170eV) 0.6098808E-01 ( 1.660eV)
0.4195590E-01 ( 1.142eV) 0.5765584E-01 ( 1.569eV)
0.7081969E-02 ( 0.193eV) 0.1758648E-01 ( 0.479eV)
output epsi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.emovecs
Total PSPW energy : -0.5175701232E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75049173447490425
== Center of Charge ==
spin up ( 0.0162, -0.0374, 0.1171 )
spin down ( -0.0217, -0.0664, 0.0973 )
total ( -0.0021, -0.0514, 0.1075 )
ionic ( -0.0239, -0.0742, 0.1090 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5669, -0.5508, -0.0548 ) au
|mu| = 0.7923 au, 2.0136 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
== Timing ==
cputime in seconds
prologue : 0.166872E+02
main loop : 0.345752E+03
epilogue : 0.553194E+00
total : 0.362992E+03
cputime/step: 0.691504E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.362995E+03 0.725990E+02 100.0 %
i/o time : 0.157992E+01 0.315984E+00 0.4 %
FFTs : 0.173834E+03 0.347668E+02 47.9 %
dot products : 0.365586E+02 0.731173E+01 10.1 %
geodesic : 0.137009E+00 0.274018E-01 0.0 %
ffm_dgemm : 0.135040E-01 0.270080E-02 0.0 %
fmf_dgemm : 0.134598E+00 0.269196E-01 0.0 %
mmm_dgemm : 0.740000E-04 0.148000E-04 0.0 %
m_diagonalize : 0.265999E-03 0.531998E-04 0.0 %
exchange correlation : 0.136000E+01 0.272000E+00 0.4 %
local pseudopotentials : 0.281360E-01 0.562720E-02 0.0 %
non-local pseudopotentials : 0.889035E+02 0.177807E+02 24.5 %
structure factors : 0.161809E+02 0.323618E+01 4.5 %
phase factors : 0.169990E-04 0.339980E-05 0.0 %
masking and packing : 0.272412E+02 0.544824E+01 7.5 %
queue fft : 0.184029E+01 0.368058E+00 0.5 %
queue fft (serial) : 0.662319E+00 0.132464E+00 0.2 %
queue fft (message passing): 0.112576E+01 0.225151E+00 0.3 %
non-local psp FFM : 0.539311E+02 0.107862E+02 14.9 %
non-local psp FMF : 0.164888E+02 0.329775E+01 4.5 %
non-local psp FFM A : 0.226111E+02 0.452222E+01 6.2 %
non-local psp FFM B : 0.157007E+02 0.314014E+01 4.3 %
>>> JOB COMPLETED AT Thu Jan 19 17:14:33 2023 <<<
Task times cpu: 363.0s wall: 363.0s
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 Thu Jan 19 17:14:33 2023 <<<
============ PSPW DPLOT input data =================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.movecs
number of processors used: 8
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 14 spin down= 13 ( 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
writing orbital 1 to filename: homo-alpha.cube
writing orbital 15 to filename: homo-beta.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 20.219315000000279
>>> JOB COMPLETED AT Thu Jan 19 17:14:53 2023 <<<
Task times cpu: 20.2s wall: 20.2s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Thu Jan 19 17:14:53 2023 <<<
============ PSPW DPLOT input data =================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170566.emovecs
number of processors used: 8
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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
writing orbital 1 to filename: lumo-alpha.cube
writing orbital 9 to filename: lumo-beta.cube
-----------------
cputime in seconds
total : 20.052727999999661
>>> JOB COMPLETED AT Thu Jan 19 17:15:13 2023 <<<
Task times cpu: 20.1s wall: 20.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
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 309 25
current total bytes 0 0
maximum total bytes 196375280 37767976
maximum total K-bytes 196376 37768
maximum total M-bytes 197 38
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, 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. Cauet, 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. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, 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,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
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, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, 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: 4159.7s wall: 4159.7s
# MYMACHINENAME: Eric Bylaska - bylaskamac :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.