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=76187
bylaska@archive.emsl.pnl.gov:chemdb2/46/16/nwchemarrows.out-926896-2022-9-22-5:38:0
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 169472 ########################
#
# NWChemJobId: 632b9ba7c112ed37c6ae9cbd
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Sep 21 16:17:39 2022
# - adding tag osmiles:[Pd+]:osmiles to input deck.
#
# - pubchem_synonyms = ['7440-05-3', 'Palladium', 'Pd', 'Palladium on carbon', 'Palladium Black', 'paladio', 'palladium/carbon', 'Palladium powder', 'palladium charcoal', 'Palladium on barium sulfate', 'Palladium on calcium carbonate', 'Palladium on alum
#
# - queue_number = 169472
# - mformula = Pd1
# - name = [Pd+]
# - smiles = [Pd+]
# - csmiles = [Pd+]
# - InChI = InChI=1S/Pd/q+1
# - InChIKey = SIRLLPSYKDODIG-UHFFFAOYSA-N
# - pubchem_cid = 23938
# - pubchem_smiles = [Pd]
# - pubchem_iupac = palladium
# - pubchem_synonym0 = 7440-05-3
# - 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 = 4
# - 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
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
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# +
# Pd
#
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#
#
title "swnc: ovb theory=pspw xc=pbe formula=Pd1 charge=1 mult=4"
#machinejob:Shirky
#vtag= osmiles:[Pd+]:osmiles
echo
start pspw-pbe-169472
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Pd 0.94370 -0.07805 -0.02719
end
nwpw
cutoff 50.0
mult 4
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-169472.emovecs
orbital 1 lumo-alpha.cube
orbital 123456789 lumo-beta.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 169472 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = arrow3
program = /home/bylaska/bin/nwchem
date = Thu Sep 22 05:00:17 2022
compiled = Thu_Oct_18_13:52:39_2018
source = /home/bylaska/nwchem-releases/nwchem-new
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe-169472.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=Pd1 charge=1 mult=4
--------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pd 46.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
Pd 0.00000000 0.00000000 0.00000000
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=Pd1 charge=1 mult=4
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pd 46.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 0.0000000000
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 Sep 22 05:00:19 2022 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for Pd
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Pd.vpp
random planewave guess, initial psi:pspw-pbe-169472.movecs
- spin, nalpha, nbeta: 2 6 3
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
Warning - Gram-Schmidt being performed on psi: 9.0000000000000000 6.2126822540724795 8.9999999999999929 2.7873177459275205
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: Pd valence charge: 10.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
aperiodic cutoff radius : 1.000
semicore corrections included : 1.000 (radius) 9.478 (charge)
cutoff = 2.420 3.186 2.245
total charge: 1.000
atomic composition:
Pd : 1
number of electrons: spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 1090 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 450 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Sep 22 05:00:25 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.3386143948E+02 -0.45087E+00 0.15458E+01
- 10 steepest descent iterations performed
20 -0.3531499359E+02 -0.18062E-01 0.12049E+00
- 10 steepest descent iterations performed
30 -0.3545706780E+02 -0.20258E-02 0.25562E-01
40 -0.3546332568E+02 -0.24577E-03 0.73880E-03
50 -0.3546465535E+02 -0.11292E-03 0.13539E-02
60 -0.3546497061E+02 -0.46676E-05 0.21021E-03
70 -0.3546499255E+02 -0.15782E-05 0.12178E-04
80 -0.3546502176E+02 -0.23247E-05 0.15590E-03
- 10 steepest descent iterations performed
90 -0.3546503083E+02 -0.26557E-06 0.14048E-05
100 -0.3546503583E+02 -0.41087E-06 0.17553E-04
- 10 steepest descent iterations performed
110 -0.3546503608E+02 -0.99605E-07 0.13124E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 22 05:00:40 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 3.00000 (real space)
total energy : -0.3546503608E+02 ( -0.35465E+02/ion)
total orbital energy: -0.5753312027E+01 ( -0.63926E+00/electron)
hartree energy : 0.2318177787E+02 ( 0.25758E+01/electron)
exc-corr energy : -0.1365260229E+02 ( -0.15170E+01/electron)
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
kinetic (planewave) : 0.2333228731E+02 ( 0.25925E+01/electron)
V_local (planewave) : -0.4131861344E+02 ( -0.45910E+01/electron)
V_nl (planewave) : -0.2700788552E+02 ( -0.30009E+01/electron)
V_Coul (planewave) : 0.4636355573E+02 ( 0.51515E+01/electron)
V_xc. (planewave) : -0.7122656103E+01 ( -0.79141E+00/electron)
Virial Coefficient : -0.1246581570E+01
orbital energies:
-0.4940655E+00 ( -13.444eV)
-0.6631573E+00 ( -18.046eV)
-0.6639109E+00 ( -18.066eV)
-0.6649458E+00 ( -18.094eV) -0.6193221E+00 ( -16.853eV)
-0.7007391E+00 ( -19.068eV) -0.6221015E+00 ( -16.928eV)
-0.7013914E+00 ( -19.086eV) -0.6236784E+00 ( -16.971eV)
Total PSPW energy : -0.3546503608E+02
=== Spin Contamination ===
= 3.7500000000000000
= 3.7502129448097636
== Center of Charge ==
spin up ( 0.0000, -0.0000, 0.0000 )
spin down ( 0.0000, -0.0000, 0.0000 )
total ( 0.0000, -0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0002, 0.0002, -0.0001 ) au
|mu| = 0.0003 au, 0.0008 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
== Timing ==
cputime in seconds
prologue : 0.586632E+01
main loop : 0.144764E+02
epilogue : 0.125122E+00
total : 0.204678E+02
cputime/step: 0.517014E-01 ( 280 evalulations, 101 linesearches)
Time spent doing total step percent
total time : 0.204993E+02 0.732117E-01 100.0 %
i/o time : 0.439474E+01 0.156955E-01 21.4 %
FFTs : 0.699218E+01 0.249721E-01 34.1 %
dot products : 0.309102E+00 0.110394E-02 1.5 %
geodesic : 0.617493E+00 0.220533E-02 3.0 %
ffm_dgemm : 0.818544E-01 0.292337E-03 0.4 %
fmf_dgemm : 0.308147E+00 0.110052E-02 1.5 %
mmm_dgemm : 0.978493E-02 0.349462E-04 0.0 %
m_diagonalize : 0.126841E-01 0.453002E-04 0.1 %
exchange correlation : 0.654824E+01 0.233866E-01 31.9 %
local pseudopotentials : 0.240517E-02 0.858988E-05 0.0 %
non-local pseudopotentials : 0.165375E+00 0.590624E-03 0.8 %
structure factors : 0.338332E-02 0.120833E-04 0.0 %
phase factors : 0.109663E-04 0.391652E-07 0.0 %
masking and packing : 0.119118E+01 0.425421E-02 5.8 %
queue fft : 0.351907E+01 0.125681E-01 17.2 %
queue fft (serial) : 0.882692E+00 0.315247E-02 4.3 %
queue fft (message passing): 0.259662E+01 0.927364E-02 12.7 %
non-local psp FFM : 0.100630E+00 0.359395E-03 0.5 %
non-local psp FMF : 0.437918E-01 0.156399E-03 0.2 %
non-local psp FFM A : 0.887303E-02 0.316894E-04 0.0 %
non-local psp FFM B : 0.240121E-01 0.857575E-04 0.1 %
>>> JOB COMPLETED AT Thu Sep 22 05:00:40 2022 <<<
****************************************************
* *
* 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 Sep 22 05:00:40 2022 <<<
================ input data ========================
pseudopotential is not correctly formatted:Pd.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Pd.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-169472.movecs
new_filename: pspw-pbe-169472.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: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: Pd valence charge: 10.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
aperiodic cutoff radius : 1.000
semicore corrections included : 1.000 (radius) 9.479 (charge)
cutoff = 2.420 3.186 2.245
total charge: 1.000
atomic composition:
Pd : 1
number of electrons: spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 3180 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 1280 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Sep 22 05:01:02 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3612184489E+02 -0.28537E-04 0.33140E-01
20 -0.3612190538E+02 -0.76285E-06 0.16098E-05
30 -0.3612190939E+02 -0.50601E-06 0.19745E-05
40 -0.3612191265E+02 -0.69860E-07 0.42603E-05
50 -0.3612191270E+02 -0.49543E-07 0.13055E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 22 05:01:15 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 3.00000 (real space)
total energy : -0.3612191270E+02 ( -0.36122E+02/ion)
total orbital energy: -0.5955561824E+01 ( -0.66173E+00/electron)
hartree energy : 0.2361082909E+02 ( 0.26234E+01/electron)
exc-corr energy : -0.1379395600E+02 ( -0.15327E+01/electron)
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
kinetic (planewave) : 0.2416230110E+02 ( 0.26847E+01/electron)
V_local (planewave) : -0.4133668233E+02 ( -0.45930E+01/electron)
V_nl (planewave) : -0.2876440456E+02 ( -0.31960E+01/electron)
V_Coul (planewave) : 0.4722165819E+02 ( 0.52469E+01/electron)
V_xc. (planewave) : -0.7238434217E+01 ( -0.80427E+00/electron)
Virial Coefficient : -0.1246481566E+01
orbital energies:
-0.4818234E+00 ( -13.111eV)
-0.6904490E+00 ( -18.788eV)
-0.6907592E+00 ( -18.797eV)
-0.6908170E+00 ( -18.798eV) -0.6483034E+00 ( -17.641eV)
-0.7280066E+00 ( -19.810eV) -0.6485408E+00 ( -17.648eV)
-0.7282630E+00 ( -19.817eV) -0.6485994E+00 ( -17.649eV)
Total PSPW energy : -0.3612191270E+02
=== Spin Contamination ===
= 3.7500000000000000
= 3.7501121594914455
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0001 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
== Timing ==
cputime in seconds
prologue : 0.217489E+02
main loop : 0.136462E+02
epilogue : 0.278910E+00
total : 0.356741E+02
cputime/step: 0.146734E+00 ( 93 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.357077E+02 0.383954E+00 100.0 %
i/o time : 0.742218E+01 0.798084E-01 20.8 %
FFTs : 0.697798E+01 0.750321E-01 19.5 %
dot products : 0.330877E+00 0.355782E-02 0.9 %
geodesic : 0.571863E+00 0.614907E-02 1.6 %
ffm_dgemm : 0.101202E+00 0.108820E-02 0.3 %
fmf_dgemm : 0.332843E+00 0.357896E-02 0.9 %
mmm_dgemm : 0.341630E-02 0.367344E-04 0.0 %
m_diagonalize : 0.536989E-02 0.577407E-04 0.0 %
exchange correlation : 0.608386E+01 0.654178E-01 17.0 %
local pseudopotentials : 0.656676E-02 0.706104E-04 0.0 %
non-local pseudopotentials : 0.136412E+00 0.146679E-02 0.4 %
structure factors : 0.371884E-02 0.399876E-04 0.0 %
phase factors : 0.786781E-05 0.846001E-07 0.0 %
masking and packing : 0.675730E+00 0.726592E-02 1.9 %
queue fft : 0.283915E+01 0.305285E-01 8.0 %
queue fft (serial) : 0.886675E+00 0.953414E-02 2.5 %
queue fft (message passing): 0.191386E+01 0.205791E-01 5.4 %
non-local psp FFM : 0.819731E-01 0.881432E-03 0.2 %
non-local psp FMF : 0.436196E-01 0.469028E-03 0.1 %
non-local psp FFM A : 0.119864E-01 0.128886E-03 0.0 %
non-local psp FFM B : 0.219181E-01 0.235678E-03 0.1 %
>>> JOB COMPLETED AT Thu Sep 22 05:01:16 2022 <<<
****************************************************
* *
* 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 Sep 22 05:01:16 2022 <<<
================ input data ========================
pseudopotential is not correctly formatted:Pd.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Pd.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-169472.movecs
new_filename: pspw-pbe-169472.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: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: Pd valence charge: 10.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
aperiodic cutoff radius : 1.000
semicore corrections included : 1.000 (radius) 9.480 (charge)
cutoff = 2.420 3.186 2.245
total charge: 1.000
atomic composition:
Pd : 1
number of electrons: spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 6010 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 2346 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Sep 22 05:01:45 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3611944537E+02 -0.19709E-05 0.61806E-05
20 -0.3611944996E+02 -0.92765E-07 0.76029E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 22 05:01:57 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 3.00000 (real space)
total energy : -0.3611944996E+02 ( -0.36119E+02/ion)
total orbital energy: -0.5938978671E+01 ( -0.65989E+00/electron)
hartree energy : 0.2362575188E+02 ( 0.26251E+01/electron)
exc-corr energy : -0.1379323654E+02 ( -0.15326E+01/electron)
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
kinetic (planewave) : 0.2416026684E+02 ( 0.26845E+01/electron)
V_local (planewave) : -0.4135445769E+02 ( -0.45949E+01/electron)
V_nl (planewave) : -0.2875777445E+02 ( -0.31953E+01/electron)
V_Coul (planewave) : 0.4725150376E+02 ( 0.52502E+01/electron)
V_xc. (planewave) : -0.7238517132E+01 ( -0.80428E+00/electron)
Virial Coefficient : -0.1245815939E+01
orbital energies:
-0.4795034E+00 ( -13.048eV)
-0.6888765E+00 ( -18.745eV)
-0.6889478E+00 ( -18.747eV)
-0.6889809E+00 ( -18.748eV) -0.6465519E+00 ( -17.594eV)
-0.7263672E+00 ( -19.766eV) -0.6466589E+00 ( -17.597eV)
-0.7263969E+00 ( -19.766eV) -0.6466952E+00 ( -17.598eV)
Total PSPW energy : -0.3611944996E+02
=== Spin Contamination ===
= 3.7500000000000000
= 3.7501122496919694
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
== Timing ==
cputime in seconds
prologue : 0.297781E+02
main loop : 0.113037E+02
epilogue : 0.467486E+00
total : 0.415493E+02
cputime/step: 0.262877E+00 ( 43 evalulations, 19 linesearches)
Time spent doing total step percent
total time : 0.415821E+02 0.967026E+00 100.0 %
i/o time : 0.139885E+02 0.325314E+00 33.6 %
FFTs : 0.588070E+01 0.136761E+00 14.1 %
dot products : 0.112136E+00 0.260780E-02 0.3 %
geodesic : 0.363966E+00 0.846432E-02 0.9 %
ffm_dgemm : 0.321050E-01 0.746628E-03 0.1 %
fmf_dgemm : 0.288036E+00 0.669851E-02 0.7 %
mmm_dgemm : 0.175548E-02 0.408250E-04 0.0 %
m_diagonalize : 0.250792E-02 0.583236E-04 0.0 %
exchange correlation : 0.492390E+01 0.114509E+00 11.8 %
local pseudopotentials : 0.125821E-01 0.292606E-03 0.0 %
non-local pseudopotentials : 0.105515E+00 0.245383E-02 0.3 %
structure factors : 0.383091E-02 0.890909E-04 0.0 %
phase factors : 0.810623E-05 0.188517E-06 0.0 %
masking and packing : 0.507428E+00 0.118006E-01 1.2 %
queue fft : 0.226913E+01 0.527704E-01 5.5 %
queue fft (serial) : 0.802996E+00 0.186743E-01 1.9 %
queue fft (message passing): 0.142544E+01 0.331497E-01 3.4 %
non-local psp FFM : 0.608018E-01 0.141399E-02 0.1 %
non-local psp FMF : 0.360162E-01 0.837587E-03 0.1 %
non-local psp FFM A : 0.115182E-01 0.267865E-03 0.0 %
non-local psp FFM B : 0.190444E-01 0.442893E-03 0.0 %
>>> JOB COMPLETED AT Thu Sep 22 05:01:57 2022 <<<
****************************************************
* *
* 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 Sep 22 05:01:57 2022 <<<
================ input data ========================
pseudopotential is not correctly formatted:Pd.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Pd.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-169472.movecs
new_filename: pspw-pbe-169472.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: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: Pd valence charge: 10.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
aperiodic cutoff radius : 1.000
semicore corrections included : 1.000 (radius) 9.480 (charge)
cutoff = 2.420 3.186 2.245
total charge: 1.000
atomic composition:
Pd : 1
number of electrons: spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Sep 22 05:02:34 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3612004484E+02 -0.25294E-06 0.44087E-05
20 -0.3612004544E+02 -0.87622E-07 0.50960E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 22 05:02:45 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 3.00000 (real space)
total energy : -0.3612004544E+02 ( -0.36120E+02/ion)
total orbital energy: -0.5936651687E+01 ( -0.65963E+00/electron)
hartree energy : 0.2362841296E+02 ( 0.26254E+01/electron)
exc-corr energy : -0.1379398980E+02 ( -0.15327E+01/electron)
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
kinetic (planewave) : 0.2416082478E+02 ( 0.26845E+01/electron)
V_local (planewave) : -0.4135734969E+02 ( -0.45953E+01/electron)
V_nl (planewave) : -0.2875794369E+02 ( -0.31953E+01/electron)
V_Coul (planewave) : 0.4725682593E+02 ( 0.52508E+01/electron)
V_xc. (planewave) : -0.7239009014E+01 ( -0.80433E+00/electron)
Virial Coefficient : -0.1245713950E+01
orbital energies:
-0.4791998E+00 ( -13.040eV)
-0.6886821E+00 ( -18.740eV)
-0.6887055E+00 ( -18.741eV)
-0.6887366E+00 ( -18.742eV) -0.6462865E+00 ( -17.586eV)
-0.7261513E+00 ( -19.760eV) -0.6463474E+00 ( -17.588eV)
-0.7261588E+00 ( -19.760eV) -0.6463837E+00 ( -17.589eV)
Total PSPW energy : -0.3612004544E+02
=== Spin Contamination ===
= 3.7500000000000000
= 3.7501092854457023
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 Pd ( -0.000000 0.000000 0.000000 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.529396E-22
|F|/nion = 0.529396E-22
max|Fatom|= 0.529396E-22 ( 0.000eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
== Timing ==
cputime in seconds
prologue : 0.370748E+02
main loop : 0.111305E+02
epilogue : 0.612736E+00
total : 0.488180E+02
cputime/step: 0.327368E+00 ( 34 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.488509E+02 0.143679E+01 100.0 %
i/o time : 0.192803E+02 0.567068E+00 39.5 %
FFTs : 0.538287E+01 0.158320E+00 11.0 %
dot products : 0.140221E+00 0.412414E-02 0.3 %
geodesic : 0.398492E+00 0.117204E-01 0.8 %
ffm_dgemm : 0.373488E-01 0.109849E-02 0.1 %
fmf_dgemm : 0.327383E+00 0.962890E-02 0.7 %
mmm_dgemm : 0.167131E-02 0.491563E-04 0.0 %
m_diagonalize : 0.185847E-02 0.546608E-04 0.0 %
exchange correlation : 0.446261E+01 0.131253E+00 9.1 %
local pseudopotentials : 0.414948E-01 0.122044E-02 0.1 %
non-local pseudopotentials : 0.142695E+00 0.419692E-02 0.3 %
structure factors : 0.132580E-01 0.389941E-03 0.0 %
phase factors : 0.100126E-04 0.294488E-06 0.0 %
masking and packing : 0.553210E+00 0.162709E-01 1.1 %
queue fft : 0.208750E+01 0.613971E-01 4.3 %
queue fft (serial) : 0.841556E+00 0.247516E-01 1.7 %
queue fft (message passing): 0.118999E+01 0.349996E-01 2.4 %
non-local psp FFM : 0.776890E-01 0.228497E-02 0.2 %
non-local psp FMF : 0.467026E-01 0.137361E-02 0.1 %
non-local psp FFM A : 0.158758E-01 0.466935E-03 0.0 %
non-local psp FFM B : 0.292285E-01 0.859660E-03 0.1 %
>>> JOB COMPLETED AT Thu Sep 22 05:02:46 2022 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -36.12004544 0.0D+00 0.00000 0.00000 0.00000 0.00000 149.8
ok ok ok ok
Warning ... line search gradient +ve 1.0000000000000000 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 Sep 22 05:02:46 2022 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: Pd valence charge: 10.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
aperiodic cutoff radius : 1.000
semicore corrections included : 1.000 (radius) 9.480 (charge)
cutoff = 2.420 3.186 2.245
total charge: 1.000
atomic composition:
Pd : 1
number of electrons: spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Sep 22 05:03:04 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3612004547E+02 -0.35277E-07 0.56173E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 22 05:03:06 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 3.00000 (real space)
total energy : -0.3612004547E+02 ( -0.36120E+02/ion)
total orbital energy: -0.5936650117E+01 ( -0.65963E+00/electron)
hartree energy : 0.2362841455E+02 ( 0.26254E+01/electron)
exc-corr energy : -0.1379399011E+02 ( -0.15327E+01/electron)
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
kinetic (planewave) : 0.2416082904E+02 ( 0.26845E+01/electron)
V_local (planewave) : -0.4135735112E+02 ( -0.45953E+01/electron)
V_nl (planewave) : -0.2875794784E+02 ( -0.31953E+01/electron)
V_Coul (planewave) : 0.4725682911E+02 ( 0.52508E+01/electron)
V_xc. (planewave) : -0.7239009308E+01 ( -0.80433E+00/electron)
Virial Coefficient : -0.1245713841E+01
orbital energies:
-0.4791998E+00 ( -13.040eV)
-0.6886820E+00 ( -18.740eV)
-0.6887053E+00 ( -18.741eV)
-0.6887365E+00 ( -18.742eV) -0.6462864E+00 ( -17.586eV)
-0.7261508E+00 ( -19.760eV) -0.6463472E+00 ( -17.588eV)
-0.7261588E+00 ( -19.760eV) -0.6463835E+00 ( -17.589eV)
Total PSPW energy : -0.3612004547E+02
=== Spin Contamination ===
= 3.7500000000000000
= 3.7501093266603873
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
== Timing ==
cputime in seconds
prologue : 0.182084E+02
main loop : 0.167297E+01
epilogue : 0.619208E+00
total : 0.205005E+02
cputime/step: 0.334594E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.205321E+02 0.410642E+01 100.0 %
i/o time : 0.104743E+01 0.209487E+00 5.1 %
FFTs : 0.842702E+00 0.168540E+00 4.1 %
dot products : 0.135202E-01 0.270404E-02 0.1 %
geodesic : 0.275173E-01 0.550346E-02 0.1 %
ffm_dgemm : 0.278473E-02 0.556946E-03 0.0 %
fmf_dgemm : 0.246127E-01 0.492253E-02 0.1 %
mmm_dgemm : 0.127792E-03 0.255585E-04 0.0 %
m_diagonalize : 0.241039E-03 0.482078E-04 0.0 %
exchange correlation : 0.653232E+00 0.130646E+00 3.2 %
local pseudopotentials : 0.182452E-01 0.364904E-02 0.1 %
non-local pseudopotentials : 0.184553E-01 0.369105E-02 0.1 %
structure factors : 0.116658E-02 0.233316E-03 0.0 %
phase factors : 0.905991E-05 0.181198E-05 0.0 %
masking and packing : 0.101986E+00 0.203971E-01 0.5 %
queue fft : 0.307488E+00 0.614975E-01 1.5 %
queue fft (serial) : 0.122568E+00 0.245135E-01 0.6 %
queue fft (message passing): 0.176958E+00 0.353916E-01 0.9 %
non-local psp FFM : 0.957489E-02 0.191498E-02 0.0 %
non-local psp FMF : 0.690508E-02 0.138102E-02 0.0 %
non-local psp FFM A : 0.235843E-02 0.471687E-03 0.0 %
non-local psp FFM B : 0.355577E-02 0.711155E-03 0.0 %
>>> JOB COMPLETED AT Thu Sep 22 05:03:07 2022 <<<
Line search:
step=-1.00 grad= 0.0D+00 hess=-3.5D-08 energy= -36.120045 mode=accept
new step=-1.00 predicted energy= -36.120045
--------
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 Pd 46.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 0.0000000000
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 Sep 22 05:03:07 2022 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: Pd valence charge: 10.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
aperiodic cutoff radius : 1.000
semicore corrections included : 1.000 (radius) 9.480 (charge)
cutoff = 2.420 3.186 2.245
total charge: 1.000
atomic composition:
Pd : 1
number of electrons: spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Sep 22 05:03:25 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3612004549E+02 -0.17343E-07 0.26297E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 22 05:03:27 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 3.00000 (real space)
total energy : -0.3612004549E+02 ( -0.36120E+02/ion)
total orbital energy: -0.5936648427E+01 ( -0.65963E+00/electron)
hartree energy : 0.2362841623E+02 ( 0.26254E+01/electron)
exc-corr energy : -0.1379399043E+02 ( -0.15327E+01/electron)
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
kinetic (planewave) : 0.2416083351E+02 ( 0.26845E+01/electron)
V_local (planewave) : -0.4135735262E+02 ( -0.45953E+01/electron)
V_nl (planewave) : -0.2875795218E+02 ( -0.31953E+01/electron)
V_Coul (planewave) : 0.4725683247E+02 ( 0.52508E+01/electron)
V_xc. (planewave) : -0.7239009598E+01 ( -0.80433E+00/electron)
Virial Coefficient : -0.1245713726E+01
orbital energies:
-0.4791998E+00 ( -13.040eV)
-0.6886818E+00 ( -18.740eV)
-0.6887050E+00 ( -18.741eV)
-0.6887362E+00 ( -18.742eV) -0.6462862E+00 ( -17.586eV)
-0.7261506E+00 ( -19.760eV) -0.6463470E+00 ( -17.588eV)
-0.7261587E+00 ( -19.760eV) -0.6463832E+00 ( -17.589eV)
Total PSPW energy : -0.3612004549E+02
=== Spin Contamination ===
= 3.7500000000000000
= 3.7501093663778753
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 Pd ( 0.000000 0.000000 0.000000 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.211758E-21
|F|/nion = 0.211758E-21
max|Fatom|= 0.211758E-21 ( 0.000eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
== Timing ==
cputime in seconds
prologue : 0.184755E+02
main loop : 0.177439E+01
epilogue : 0.618033E+00
total : 0.208679E+02
cputime/step: 0.354878E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.209010E+02 0.418020E+01 100.0 %
i/o time : 0.104915E+01 0.209829E+00 5.0 %
FFTs : 0.854647E+00 0.170929E+00 4.1 %
dot products : 0.240717E-01 0.481435E-02 0.1 %
geodesic : 0.272596E-01 0.545192E-02 0.1 %
ffm_dgemm : 0.261808E-02 0.523615E-03 0.0 %
fmf_dgemm : 0.242741E-01 0.485482E-02 0.1 %
mmm_dgemm : 0.117064E-03 0.234127E-04 0.0 %
m_diagonalize : 0.254154E-03 0.508308E-04 0.0 %
exchange correlation : 0.655132E+00 0.131026E+00 3.1 %
local pseudopotentials : 0.421102E-01 0.842204E-02 0.2 %
non-local pseudopotentials : 0.250309E-01 0.500617E-02 0.1 %
structure factors : 0.952029E-02 0.190406E-02 0.0 %
phase factors : 0.905991E-05 0.181198E-05 0.0 %
masking and packing : 0.112176E+00 0.224351E-01 0.5 %
queue fft : 0.309181E+00 0.618363E-01 1.5 %
queue fft (serial) : 0.123841E+00 0.247683E-01 0.6 %
queue fft (message passing): 0.177159E+00 0.354318E-01 0.8 %
non-local psp FFM : 0.971413E-02 0.194283E-02 0.0 %
non-local psp FMF : 0.697088E-02 0.139418E-02 0.0 %
non-local psp FFM A : 0.198293E-02 0.396585E-03 0.0 %
non-local psp FFM B : 0.343919E-02 0.687838E-03 0.0 %
>>> JOB COMPLETED AT Thu Sep 22 05:03:28 2022 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -36.12004549 -5.3D-08 0.00000 0.00000 0.00000 0.00000 191.3
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -36.12004549 -5.3D-08 0.00000 0.00000 0.00000 0.00000 191.3
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pd 46.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Task times cpu: 186.3s wall: 190.8s
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 Sep 22 05:03:28 2022 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: Pd valence charge: 10.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
aperiodic cutoff radius : 1.000
semicore corrections included : 1.000 (radius) 9.480 (charge)
cutoff = 2.420 3.186 2.245
total charge: 1.000
atomic composition:
Pd : 1
number of electrons: spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Sep 22 05:03:46 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3612004550E+02 -0.12971E-07 0.17439E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 22 05:03:47 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 3.00000 (real space)
total energy : -0.3612004550E+02 ( -0.36120E+02/ion)
total orbital energy: -0.5936647289E+01 ( -0.65963E+00/electron)
hartree energy : 0.2362841738E+02 ( 0.26254E+01/electron)
exc-corr energy : -0.1379399052E+02 ( -0.15327E+01/electron)
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
kinetic (planewave) : 0.2416083566E+02 ( 0.26845E+01/electron)
V_local (planewave) : -0.4135735419E+02 ( -0.45953E+01/electron)
V_nl (planewave) : -0.2875795384E+02 ( -0.31953E+01/electron)
V_Coul (planewave) : 0.4725683477E+02 ( 0.52508E+01/electron)
V_xc. (planewave) : -0.7239009689E+01 ( -0.80433E+00/electron)
Virial Coefficient : -0.1245713657E+01
orbital energies:
-0.4791997E+00 ( -13.040eV)
-0.6886817E+00 ( -18.740eV)
-0.6887049E+00 ( -18.741eV)
-0.6887361E+00 ( -18.742eV) -0.6462861E+00 ( -17.586eV)
-0.7261504E+00 ( -19.760eV) -0.6463468E+00 ( -17.588eV)
-0.7261586E+00 ( -19.760eV) -0.6463830E+00 ( -17.589eV)
Total PSPW energy : -0.3612004550E+02
=== Spin Contamination ===
= 3.7500000000000000
= 3.7501094023062822
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
== Timing ==
cputime in seconds
prologue : 0.179159E+02
main loop : 0.167254E+01
epilogue : 0.618945E+00
total : 0.202074E+02
cputime/step: 0.334509E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.202403E+02 0.404806E+01 100.0 %
i/o time : 0.104592E+01 0.209183E+00 5.2 %
FFTs : 0.828578E+00 0.165716E+00 4.1 %
dot products : 0.146903E-01 0.293807E-02 0.1 %
geodesic : 0.271907E-01 0.543814E-02 0.1 %
ffm_dgemm : 0.282073E-02 0.564147E-03 0.0 %
fmf_dgemm : 0.244446E-01 0.488891E-02 0.1 %
mmm_dgemm : 0.120640E-03 0.241280E-04 0.0 %
m_diagonalize : 0.247001E-03 0.494001E-04 0.0 %
exchange correlation : 0.652071E+00 0.130414E+00 3.2 %
local pseudopotentials : 0.168698E-01 0.337396E-02 0.1 %
non-local pseudopotentials : 0.192699E-01 0.385399E-02 0.1 %
structure factors : 0.120830E-02 0.241661E-03 0.0 %
phase factors : 0.905991E-05 0.181198E-05 0.0 %
masking and packing : 0.102701E+00 0.205401E-01 0.5 %
queue fft : 0.307754E+00 0.615509E-01 1.5 %
queue fft (serial) : 0.124122E+00 0.248244E-01 0.6 %
queue fft (message passing): 0.175630E+00 0.351260E-01 0.9 %
non-local psp FFM : 0.104921E-01 0.209842E-02 0.1 %
non-local psp FMF : 0.698161E-02 0.139632E-02 0.0 %
non-local psp FFM A : 0.232768E-02 0.465536E-03 0.0 %
non-local psp FFM B : 0.336981E-02 0.673962E-03 0.0 %
>>> JOB COMPLETED AT Thu Sep 22 05:03:48 2022 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 211.8 date: Thu Sep 22 05:03:48 2022
Total PSPW energy : -0.3612004558E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.3612004558E+02
== Timing ==
cputime in seconds
prologue : 0.179178E+02
main loop : 0.165326E+02
epilogue : 0.611654E+00
total : 0.350621E+02
cputime/step: 0.344430E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Sep 22 05:04:25 2022 <<<
atom: 1 xyz: 1(-) wall time: 250.0 date: Thu Sep 22 05:04:26 2022
Total PSPW energy : -0.3612004558E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.3612004558E+02
== Timing ==
cputime in seconds
prologue : 0.179184E+02
main loop : 0.166039E+02
epilogue : 0.617189E+00
total : 0.351395E+02
cputime/step: 0.345915E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Sep 22 05:05:03 2022 <<<
atom: 1 xyz: 2(+) wall time: 287.1 date: Thu Sep 22 05:05:03 2022
Total PSPW energy : -0.3612004568E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.3612004568E+02
== Timing ==
cputime in seconds
prologue : 0.179223E+02
main loop : 0.158156E+02
epilogue : 0.621941E+00
total : 0.343598E+02
cputime/step: 0.329491E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Sep 22 05:05:39 2022 <<<
atom: 1 xyz: 2(-) wall time: 323.2 date: Thu Sep 22 05:05:40 2022
Total PSPW energy : -0.3612004568E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.3612004568E+02
== Timing ==
cputime in seconds
prologue : 0.179223E+02
main loop : 0.157747E+02
epilogue : 0.619685E+00
total : 0.343167E+02
cputime/step: 0.328640E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Sep 22 05:06:16 2022 <<<
atom: 1 xyz: 3(+) wall time: 359.6 date: Thu Sep 22 05:06:16 2022
Total PSPW energy : -0.3612004560E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.3612004560E+02
== Timing ==
cputime in seconds
prologue : 0.179188E+02
main loop : 0.163229E+02
epilogue : 0.613223E+00
total : 0.348550E+02
cputime/step: 0.340061E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Sep 22 05:06:53 2022 <<<
atom: 1 xyz: 3(-) wall time: 396.8 date: Thu Sep 22 05:06:53 2022
Total PSPW energy : -0.3612004561E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.3612004561E+02
== Timing ==
cputime in seconds
prologue : 0.179099E+02
main loop : 0.158114E+02
epilogue : 0.611002E+00
total : 0.343323E+02
cputime/step: 0.329404E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Sep 22 05:07:30 2022 <<<
finite difference hessian delta = 1.00000000000000002E-002
1 2 3
1 0.0011 -0.0036 -0.0043
2 -0.0036 -0.0004 -0.0024
3 -0.0043 -0.0024 0.0002
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.2133 [ 1.0247]
d_dipole_x/ = -0.0019 [ -0.0091]
d_dipole_x/ = -0.0033 [ -0.0161]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0018 [ -0.0086]
d_dipole_y/ = 0.2143 [ 1.0295]
d_dipole_y/ = -0.0020 [ -0.0096]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0031 [ -0.0147]
d_dipole_z/ = -0.0022 [ -0.0104]
d_dipole_z/ = 0.2143 [ 1.0295]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.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
--------------------------------------------------------------------------
Pd 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.0590320D+02
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 9.98467D-03
2 -3.37761D-02 -3.84087D-03
3 -4.04772D-02 -2.23154D-02 2.19280D-03
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.000 0.000 0.000
2 0.000 || 0.000 0.000 0.000
3 0.000 || 0.000 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000000 0.000 0.000 NaN
2 0.000 || 0.000000 0.000 0.000 NaN
3 0.000 || 0.000000 0.000 0.000 NaN
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 39.871 cal/mol-K
- Translational = 39.871 cal/mol-K (mol. weight = 105.9032)
- Rotational = 0.000 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 2.979 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 0.000 cal/mol-K
- Vibrational = 0.000 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3
P.Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.000 0.000 0.000
2 0.000 || 0.000 0.000 0.000
3 0.000 || 0.000 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000000 0.000 0.000 NaN
2 0.000 || 0.000000 0.000 0.000 NaN
3 0.000 || 0.000000 0.000 0.000 NaN
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 227.7s wall: 245.3s
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 Sep 22 05:07:33 2022 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: Pd valence charge: 10.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
aperiodic cutoff radius : 1.000
semicore corrections included : 1.000 (radius) 9.480 (charge)
cutoff = 2.420 3.186 2.245
total charge: 1.000
atomic composition:
Pd : 1
number of electrons: spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 3 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Sep 22 05:07:51 2022 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3612004551E+02 -0.10710E-07 0.14009E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 22 05:07:53 2022 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 3.00000 (real space)
total energy : -0.3612004551E+02 ( -0.36120E+02/ion)
total orbital energy: -0.5936646375E+01 ( -0.65963E+00/electron)
hartree energy : 0.2362841834E+02 ( 0.26254E+01/electron)
exc-corr energy : -0.1379399056E+02 ( -0.15327E+01/electron)
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
kinetic (planewave) : 0.2416083662E+02 ( 0.26845E+01/electron)
V_local (planewave) : -0.4135735585E+02 ( -0.45953E+01/electron)
V_nl (planewave) : -0.2875795407E+02 ( -0.31953E+01/electron)
V_Coul (planewave) : 0.4725683668E+02 ( 0.52508E+01/electron)
V_xc. (planewave) : -0.7239009755E+01 ( -0.80433E+00/electron)
Virial Coefficient : -0.1245713610E+01
orbital energies:
-0.4791997E+00 ( -13.040eV)
-0.6886816E+00 ( -18.740eV)
-0.6887048E+00 ( -18.741eV)
-0.6887359E+00 ( -18.742eV) -0.6462860E+00 ( -17.586eV)
-0.7261502E+00 ( -19.760eV) -0.6463467E+00 ( -17.588eV)
-0.7261586E+00 ( -19.760eV) -0.6463828E+00 ( -17.589eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-169472.emovecs
- spin, nalpha, nbeta: 2 8 8
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.emovecs
orbital 1 current e=-0.130E+00 (error=0.178E-02) iterations 121( 109 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.280E+00 (error=0.906E-07) iterations 58( 32 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.280E+00 (error=0.652E-07) iterations 102( 88 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.280E+00 (error=0.702E-07) iterations 59( 41 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.130E+00 (error=0.981E-07) iterations 112( 66 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.827E-01 (error=0.350E-03) iterations 121( 61 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.932E-01 (error=0.545E-05) iterations 121( 45 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.934E-01 (error=0.549E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.937E-01 (error=0.316E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.938E-01 (error=0.151E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.932E-01 (error=0.322E-05) iterations 121( 53 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.933E-01 (error=0.227E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.933E-01 (error=0.952E-07) iterations 9( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e=-0.765E-01 (error=0.289E-05) iterations 121( 42 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e=-0.917E-01 (error=0.512E-05) iterations 121( 69 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e=-0.928E-01 (error=0.372E-05) iterations 121( 22 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e=-0.929E-01 (error=0.979E-07) iterations 60( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e=-0.916E-01 (error=0.234E-06) iterations 121( 55 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e=-0.916E-01 (error=0.885E-07) iterations 4( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 9 current e=-0.425E+00 (error=0.867E-07) iterations 83( 42 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e=-0.614E+00 (error=0.899E-07) iterations 63( 50 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e=-0.429E+00 (error=0.150E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e=-0.614E+00 (error=0.860E-07) iterations 34( 19 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e=-0.234E+00 (error=0.600E-07) iterations 106( 92 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e=-0.234E+00 (error=0.821E-07) iterations 53( 33 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e=-0.234E+00 (error=0.399E-06) iterations 121( 107 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e=-0.234E+00 (error=0.976E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e=-0.895E-01 (error=0.797E-03) iterations 121( 83 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e=-0.106E+00 (error=0.884E-07) iterations 66( 12 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e=-0.697E-01 (error=0.572E-05) iterations 121( 53 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e=-0.699E-01 (error=0.376E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e=-0.699E-01 (error=0.984E-07) iterations 12( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
-0.9164240E-01 ( -2.494eV) -0.6992139E-01 ( -1.903eV)
-0.9287621E-01 ( -2.527eV) -0.1056371E+00 ( -2.875eV)
-0.9326882E-01 ( -2.538eV) -0.2340018E+00 ( -6.368eV)
-0.9381307E-01 ( -2.553eV) -0.2341231E+00 ( -6.371eV)
-0.1299440E+00 ( -3.536eV) -0.2341971E+00 ( -6.373eV)
-0.2796701E+00 ( -7.610eV) -0.4246705E+00 ( -11.556eV)
-0.2797343E+00 ( -7.612eV) -0.6143421E+00 ( -16.717eV)
-0.2800654E+00 ( -7.621eV) -0.6143514E+00 ( -16.717eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.emovecs
Total PSPW energy : -0.3612004551E+02
=== Spin Contamination ===
= 3.7500000000000000
= 3.7501094371281116
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
== Timing ==
cputime in seconds
prologue : 0.180756E+02
main loop : 0.781107E+02
epilogue : 0.614391E+00
total : 0.968007E+02
cputime/step: 0.156221E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.968337E+02 0.193667E+02 100.0 %
i/o time : 0.378023E+01 0.756047E+00 3.9 %
FFTs : 0.428081E+02 0.856163E+01 44.2 %
dot products : 0.760992E+01 0.152198E+01 7.9 %
geodesic : 0.269105E-01 0.538211E-02 0.0 %
ffm_dgemm : 0.339508E-02 0.679017E-03 0.0 %
fmf_dgemm : 0.243473E-01 0.486946E-02 0.0 %
mmm_dgemm : 0.119925E-03 0.239849E-04 0.0 %
m_diagonalize : 0.242949E-03 0.485897E-04 0.0 %
exchange correlation : 0.786695E+00 0.157339E+00 0.8 %
local pseudopotentials : 0.169570E-01 0.339141E-02 0.0 %
non-local pseudopotentials : 0.839718E+01 0.167944E+01 8.7 %
structure factors : 0.576028E+00 0.115206E+00 0.6 %
phase factors : 0.905891E-05 0.181178E-05 0.0 %
masking and packing : 0.900188E+01 0.180038E+01 9.3 %
queue fft : 0.304509E+00 0.609018E-01 0.3 %
queue fft (serial) : 0.122730E+00 0.245461E-01 0.1 %
queue fft (message passing): 0.173755E+00 0.347510E-01 0.2 %
non-local psp FFM : 0.485167E+01 0.970334E+00 5.0 %
non-local psp FMF : 0.222315E+01 0.444631E+00 2.3 %
non-local psp FFM A : 0.244162E+01 0.488325E+00 2.5 %
non-local psp FFM B : 0.639263E+00 0.127853E+00 0.7 %
>>> JOB COMPLETED AT Thu Sep 22 05:09:10 2022 <<<
Task times cpu: 91.7s wall: 96.9s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Thu Sep 22 05:09:10 2022 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.movecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 6 spin down= 3 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: homo-alpha.cube
writing orbital 7 to filename: homo-beta.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 29.283073902130127
>>> JOB COMPLETED AT Thu Sep 22 05:09:39 2022 <<<
Task times cpu: 29.1s wall: 29.3s
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 Sep 22 05:09:39 2022 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-169472.emovecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 8 spin down= 8 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: lumo-alpha.cube
writing orbital 9 to filename: lumo-beta.cube
-----------------
cputime in seconds
total : 25.391003131866455
>>> JOB COMPLETED AT Thu Sep 22 05:10:04 2022 <<<
Task times cpu: 25.2s wall: 25.4s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 305 25
current total bytes 0 0
maximum total bytes 46313912 8161272
maximum total K-bytes 46314 8162
maximum total M-bytes 47 9
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, 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: 560.5s wall: 588.2s
# MYMACHINENAME: Eric Bylaska - arrow3.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.