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=66806
bylaska@archive.emsl.pnl.gov:chemdb2/58/38/tifany-134468.out00-615696-2021-11-20-22:53:19
argument 1 = /people/bylaska/Work/SNWC/tifany-134468-perm/tifany-134468.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-134468-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-134468-perm
######################### START NWCHEM INPUT DECK - NWJOB 678842 ########################
#
# queue_nwchem_JobId: 619979b8bacdf05d2cf33a92
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-134468.nw
#nwchem_output tifany-134468.out00
#nwchem_done tifany-134468.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-134468-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 134468 ########################
#
# NWChemJobId: 619966ff1db58207bf6f72df
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 20 13:22:02 2021
# - adding tag osmiles:[K]:osmiles to input deck.
#
# - pubchem_synonyms = ['7440-09-7', 'K', 'Potassium', 'Kalium', 'MFCD00133776', 'Potassium, metal', 'Potassium, 98%, chunks, in mineral oil', 'monopotassium', 'potasio', 'mono-potassium', 'potassium atom', 'Potassium cubes', 'Potassium metal', 'Potassiu
#
# - queue_number = 134468
# - mformula = K1
# - name = [K]
# - smiles = [K]
# - csmiles = [K]
# - InChI = InChI=1S/K
# - InChIKey = ZLMJMSJWJFRBEC-UHFFFAOYSA-N
# - pubchem_cid = 5462222
# - pubchem_smiles = [K]
# - pubchem_iupac = potassium
# - pubchem_synonym0 = 7440-09-7
# - theory = pspw
# - pspw4 = False
# - paw = False
# - xc = blyp
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = False
# - property_paw = False
# - xc_property = blyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = 0
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - 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
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
# K
#
#
#
#
#
title "swnc: ovb theory=pspw xc=blyp formula=K1 charge=0 mult=2"
#
#vtag= osmiles:[K]:osmiles
echo
start pspw-blyp-134468
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
K 0.000000 0.000000 0.000000
end
nwpw
cutoff 50.0
mult 2
xc blyp
lmbfgs
end
nwpw
simulation_cell
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-blyp-134468.emovecs
orbital 1 lumo-alpha.cube
orbital 123456789 lumo-beta.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 134468 ########################
# queue_name: nwchem :queue_name
# label:tifany-134468.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-134468 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-134468:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 678842 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node447.local
program = /scratch/nwchem
date = Sat Nov 20 17:26:31 2021
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-134468-perm/tifany-134468.nw
prefix = pspw-blyp-134468.
data base = /people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 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 = /people/bylaska/Work/SNWC/tifany-134468-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-134468-perm
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=blyp formula=K1 charge=0 mult=2
--------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 K 19.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
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
K 0.00000000 0.00000000 0.00000000
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=blyp formula=K1 charge=0 mult=2
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using 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 K 19.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
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 Sat Nov 20 17:26:32 2021 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/people/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for K
Generated formatted_filename:
/people/bylaska/Work/SNWC/tifany-134468-perm/K.vpp
random planewave guess, initial psi:
pspw-blyp-134468.movecs
- spin, nalpha, nbeta: 2 1
0
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
- exact norm=0.100000E+01 norm=0.809569E+00 corrected norm=0.100000E+01 (error=0.190431E+00)
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = BLYP (White and Bird) parameterization
elements involved in the cluster:
1: K valence charge: 1.0000 lmax= 1
comment : Parameterized on March 19,2009 TM psp
pseudpotential type : 0
highest angular component : 1
local potential used : 0
number of non-local projections: 3
semicore corrections included : 2.000 (radius) 4.379 (charge)
cutoff = 4.200 4.050
total charge: 0.000
atomic composition:
K : 1
number of electrons: spin up= 1 ( 1 per task) down= 0 ( 0 per task) (Fourier space)
number of orbitals : spin up= 1 ( 1 per task) down= 0 ( 0 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 726 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 300 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 17:26:34 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1722730230E+01 -0.47739E-02 0.73020E-03
- 10 steepest descent iterations performed
20 -0.1727528711E+01 -0.31874E-04 0.41026E-05
30 -0.1727698048E+01 -0.71049E-05 0.23153E-06
40 -0.1727720964E+01 -0.24440E-06 0.12647E-06
50 -0.1727721303E+01 -0.72478E-07 0.29715E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 17:26:35 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 1.00000 down= 0.00000 (real space)
total energy : -0.1727721303E+01 ( -0.17277E+01/ion)
total orbital energy: -0.8607059460E-01 ( -0.86071E-01/electron)
hartree energy : 0.3505403214E-01 ( 0.35054E-01/electron)
exc-corr energy : -0.1684667358E+01 ( -0.16847E+01/electron)
ion-ion energy : -0.6032713255E-01 ( -0.60327E-01/ion)
kinetic (planewave) : 0.4858035196E-01 ( 0.48580E-01/electron)
V_local (planewave) : -0.6636119698E-01 ( -0.66361E-01/electron)
V_nl (planewave) : 0.9122245080E-11 ( 0.91222E-11/electron)
V_Coul (planewave) : 0.7010806428E-01 ( 0.70108E-01/electron)
V_xc. (planewave) : -0.1383978139E+00 ( -0.13840E+00/electron)
Virial Coefficient : -0.2771716160E+01
orbital energies:
-0.8607059E-01 ( -2.342eV)
Total PSPW energy : -0.1727721303E+01
=== Spin Contamination ===
= 0.750000000000000
= 0.750000000000000
== Center of Charge ==
spin up ( 0.0001, -0.0003, 0.0002 )
total ( 0.0001, -0.0003, 0.0002 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0001, 0.0003, -0.0002 ) au
|mu| = 0.0003 au, 0.0008 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
== Timing ==
cputime in seconds
prologue : 0.130488E+01
main loop : 0.139553E+01
epilogue : 0.566559E-01
total : 0.275706E+01
cputime/step: 0.115333E-01 ( 121 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.293006E+01 0.242153E-01 100.0 %
i/o time : 0.119344E+01 0.986317E-02 40.7 %
FFTs : 0.776240E+00 0.641521E-02 26.5 %
dot products : 0.374261E-01 0.309307E-03 1.3 %
geodesic : 0.387124E-01 0.319937E-03 1.3 %
ffm_dgemm : 0.694168E-02 0.573692E-04 0.2 %
fmf_dgemm : 0.227197E-02 0.187766E-04 0.1 %
mmm_dgemm : 0.471539E-03 0.389702E-05 0.0 %
m_diagonalize : 0.666818E-03 0.551089E-05 0.0 %
exchange correlation : 0.971686E+00 0.803046E-02 33.2 %
local pseudopotentials : 0.538826E-04 0.445311E-06 0.0 %
non-local pseudopotentials : 0.166998E-01 0.138015E-03 0.6 %
hartree potentials : 0.401354E-02 0.331697E-04 0.1 %
ion-ion interaction : 0.524759E-03 0.433685E-05 0.0 %
structure factors : 0.357024E-03 0.295061E-05 0.0 %
phase factors : 0.596046E-05 0.492600E-07 0.0 %
masking and packing : 0.245788E-01 0.203130E-03 0.8 %
queue fft : 0.770042E-01 0.636399E-03 2.6 %
queue fft (serial) : 0.105337E-01 0.870550E-04 0.4 %
queue fft (message passing): 0.659076E-01 0.544691E-03 2.2 %
non-local psp FFM : 0.138038E-01 0.114081E-03 0.5 %
non-local psp FMF : 0.524044E-03 0.433094E-05 0.0 %
non-local psp FFM A : 0.563986E-03 0.466104E-05 0.0 %
non-local psp FFM B : 0.248434E-03 0.205317E-05 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 17:26:35 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 17:26:35 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:
K.vpp
Generated formatted_filename:
/people/bylaska/Work/SNWC/tifany-134468-perm/K.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-blyp-134468.movecs
new_filename: pspw-blyp-134468.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = BLYP (White and Bird) parameterization
elements involved in the cluster:
1: K valence charge: 1.0000 lmax= 1
comment : Parameterized on March 19,2009 TM psp
pseudpotential type : 0
highest angular component : 1
local potential used : 0
number of non-local projections: 3
semicore corrections included : 2.000 (radius) 4.380 (charge)
cutoff = 4.200 4.050
total charge: 0.000
atomic composition:
K : 1
number of electrons: spin up= 1 ( 1 per task) down= 0 ( 0 per task) (Fourier space)
number of orbitals : spin up= 1 ( 1 per task) down= 0 ( 0 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 2120 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 853 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 17:26:37 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1728298469E+01 -0.47316E-06 0.83533E-08
20 -0.1728300605E+01 -0.11058E-06 0.10847E-07
30 -0.1728300700E+01 -0.95128E-07 0.12208E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 17:26:38 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 1.00000 down= 0.00000 (real space)
total energy : -0.1728300700E+01 ( -0.17283E+01/ion)
total orbital energy: -0.8584975580E-01 ( -0.85850E-01/electron)
hartree energy : 0.3538144091E-01 ( 0.35381E-01/electron)
exc-corr energy : -0.1685684179E+01 ( -0.16857E+01/electron)
ion-ion energy : -0.6032713255E-01 ( -0.60327E-01/ion)
kinetic (planewave) : 0.4909102154E-01 ( 0.49091E-01/electron)
V_local (planewave) : -0.6676185153E-01 ( -0.66762E-01/electron)
V_nl (planewave) : 0.2725917373E-11 ( 0.27259E-11/electron)
V_Coul (planewave) : 0.7076288181E-01 ( 0.70763E-01/electron)
V_xc. (planewave) : -0.1389418076E+00 ( -0.13894E+00/electron)
Virial Coefficient : -0.2748787316E+01
orbital energies:
-0.8584976E-01 ( -2.336eV)
Total PSPW energy : -0.1728300700E+01
=== Spin Contamination ===
= 0.750000000000000
= 0.750000000000000
== Center of Charge ==
spin up ( 0.0000, -0.0001, 0.0001 )
total ( 0.0000, -0.0001, 0.0001 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, 0.0001, -0.0001 ) au
|mu| = 0.0001 au, 0.0003 Debye
output psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
== Timing ==
cputime in seconds
prologue : 0.185140E+01
main loop : 0.102046E+01
epilogue : 0.135017E+00
total : 0.300688E+01
cputime/step: 0.212596E-01 ( 48 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.318092E+01 0.662691E-01 100.0 %
i/o time : 0.998330E+00 0.207985E-01 31.4 %
FFTs : 0.525932E+00 0.109569E-01 16.5 %
dot products : 0.223313E-01 0.465235E-03 0.7 %
geodesic : 0.207860E-01 0.433042E-03 0.7 %
ffm_dgemm : 0.284153E-02 0.591985E-04 0.1 %
fmf_dgemm : 0.292724E-02 0.609842E-04 0.1 %
mmm_dgemm : 0.258684E-03 0.538925E-05 0.0 %
m_diagonalize : 0.340684E-03 0.709759E-05 0.0 %
exchange correlation : 0.781100E+00 0.162729E-01 24.6 %
local pseudopotentials : 0.710487E-04 0.148018E-05 0.0 %
non-local pseudopotentials : 0.140424E-01 0.292550E-03 0.4 %
hartree potentials : 0.293756E-02 0.611991E-04 0.1 %
ion-ion interaction : 0.399113E-03 0.831485E-05 0.0 %
structure factors : 0.454860E-03 0.947624E-05 0.0 %
phase factors : 0.381370E-05 0.794520E-07 0.0 %
masking and packing : 0.160631E-01 0.334647E-03 0.5 %
queue fft : 0.485408E-01 0.101127E-02 1.5 %
queue fft (serial) : 0.116677E-01 0.243078E-03 0.4 %
queue fft (message passing): 0.363359E-01 0.756997E-03 1.1 %
non-local psp FFM : 0.121024E-01 0.252133E-03 0.4 %
non-local psp FMF : 0.544310E-03 0.113398E-04 0.0 %
non-local psp FFM A : 0.994158E-03 0.207116E-04 0.0 %
non-local psp FFM B : 0.261550E-03 0.544896E-05 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 17:26:38 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 17:26:39 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:
K.vpp
Generated formatted_filename:
/people/bylaska/Work/SNWC/tifany-134468-perm/K.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-blyp-134468.movecs
new_filename: pspw-blyp-134468.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = BLYP (White and Bird) parameterization
elements involved in the cluster:
1: K valence charge: 1.0000 lmax= 1
comment : Parameterized on March 19,2009 TM psp
pseudpotential type : 0
highest angular component : 1
local potential used : 0
number of non-local projections: 3
semicore corrections included : 2.000 (radius) 4.380 (charge)
cutoff = 4.200 4.050
total charge: 0.000
atomic composition:
K : 1
number of electrons: spin up= 1 ( 1 per task) down= 0 ( 0 per task) (Fourier space)
number of orbitals : spin up= 1 ( 1 per task) down= 0 ( 0 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 4007 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 1564 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 17:26:41 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1728680321E+01 -0.71873E-06 0.27709E-08
20 -0.1728685287E+01 -0.26014E-06 0.73447E-08
30 -0.1728686019E+01 -0.96599E-07 0.14915E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 17:26:43 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 1.00000 down= 0.00000 (real space)
total energy : -0.1728686019E+01 ( -0.17287E+01/ion)
total orbital energy: -0.8556907685E-01 ( -0.85569E-01/electron)
hartree energy : 0.3572440335E-01 ( 0.35724E-01/electron)
exc-corr energy : -0.1686500094E+01 ( -0.16865E+01/electron)
ion-ion energy : -0.6032713255E-01 ( -0.60327E-01/ion)
kinetic (planewave) : 0.4955189198E-01 ( 0.49552E-01/electron)
V_local (planewave) : -0.6713508791E-01 ( -0.67135E-01/electron)
V_nl (planewave) : 0.3871254632E-14 ( 0.38713E-14/electron)
V_Coul (planewave) : 0.7144880670E-01 ( 0.71449E-01/electron)
V_xc. (planewave) : -0.1394346876E+00 ( -0.13943E+00/electron)
Virial Coefficient : -0.2726857915E+01
orbital energies:
-0.8556908E-01 ( -2.328eV)
Total PSPW energy : -0.1728686019E+01
=== Spin Contamination ===
= 0.750000000000000
= 0.750000000000000
== Center of Charge ==
spin up ( 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:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
== Timing ==
cputime in seconds
prologue : 0.267862E+01
main loop : 0.220084E+01
epilogue : 0.139669E+00
total : 0.501913E+01
cputime/step: 0.393008E-01 ( 56 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.519650E+01 0.927947E-01 100.0 %
i/o time : 0.135644E+01 0.242221E-01 26.1 %
FFTs : 0.114822E+01 0.205039E-01 22.1 %
dot products : 0.298882E-01 0.533718E-03 0.6 %
geodesic : 0.278937E-01 0.498103E-03 0.5 %
ffm_dgemm : 0.354941E-02 0.633823E-04 0.1 %
fmf_dgemm : 0.633491E-02 0.113123E-03 0.1 %
mmm_dgemm : 0.354527E-03 0.633085E-05 0.0 %
m_diagonalize : 0.407673E-03 0.727987E-05 0.0 %
exchange correlation : 0.177888E+01 0.317658E-01 34.2 %
local pseudopotentials : 0.185013E-03 0.330380E-05 0.0 %
non-local pseudopotentials : 0.192850E-01 0.344374E-03 0.4 %
hartree potentials : 0.821495E-02 0.146696E-03 0.2 %
ion-ion interaction : 0.572920E-03 0.102307E-04 0.0 %
structure factors : 0.119968E-02 0.214229E-04 0.0 %
phase factors : 0.381470E-05 0.681196E-07 0.0 %
masking and packing : 0.252483E-01 0.450863E-03 0.5 %
queue fft : 0.999215E-01 0.178431E-02 1.9 %
queue fft (serial) : 0.262391E-01 0.468556E-03 0.5 %
queue fft (message passing): 0.724059E-01 0.129296E-02 1.4 %
non-local psp FFM : 0.158787E-01 0.283549E-03 0.3 %
non-local psp FMF : 0.113606E-02 0.202869E-04 0.0 %
non-local psp FFM A : 0.234599E-02 0.418927E-04 0.0 %
non-local psp FFM B : 0.412945E-03 0.737402E-05 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 17:26:44 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 17:26:44 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:
K.vpp
Generated formatted_filename:
/people/bylaska/Work/SNWC/tifany-134468-perm/K.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-blyp-134468.movecs
new_filename: pspw-blyp-134468.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = BLYP (White and Bird) parameterization
elements involved in the cluster:
1: K valence charge: 1.0000 lmax= 1
comment : Parameterized on March 19,2009 TM psp
pseudpotential type : 0
highest angular component : 1
local potential used : 0
number of non-local projections: 3
semicore corrections included : 2.000 (radius) 4.380 (charge)
cutoff = 4.200 4.050
total charge: 0.000
atomic composition:
K : 1
number of electrons: spin up= 1 ( 1 per task) down= 0 ( 0 per task) (Fourier space)
number of orbitals : spin up= 1 ( 1 per task) down= 0 ( 0 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 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 17:26:47 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1728623962E+01 -0.95085E-07 0.33314E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 17:26:48 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 1.00000 down= 0.00000 (real space)
total energy : -0.1728623962E+01 ( -0.17286E+01/ion)
total orbital energy: -0.8557690027E-01 ( -0.85577E-01/electron)
hartree energy : 0.3573280359E-01 ( 0.35733E-01/electron)
exc-corr energy : -0.1686459041E+01 ( -0.16865E+01/electron)
ion-ion energy : -0.6032713255E-01 ( -0.60327E-01/ion)
kinetic (planewave) : 0.4956799669E-01 ( 0.49568E-01/electron)
V_local (planewave) : -0.6713858877E-01 ( -0.67139E-01/electron)
V_nl (planewave) : 0.6303582932E-14 ( 0.63036E-14/electron)
V_Coul (planewave) : 0.7146560718E-01 ( 0.71466E-01/electron)
V_xc. (planewave) : -0.1394719154E+00 ( -0.13947E+00/electron)
Virial Coefficient : -0.2726454688E+01
orbital energies:
-0.8557690E-01 ( -2.329eV)
Total PSPW energy : -0.1728623962E+01
=== Spin Contamination ===
= 0.750000000000000
= 0.750000000000000
== Center of Charge ==
spin up ( 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 K ( 0.000000 0.000000 0.000000 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.000000E+00
|F|/nion = 0.000000E+00
max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom)
output psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
== Timing ==
cputime in seconds
prologue : 0.323732E+01
main loop : 0.879332E+00
epilogue : 0.155203E+00
total : 0.427186E+01
cputime/step: 0.517254E-01 ( 17 evalulations, 7 linesearches)
Time spent doing total step percent
total time : 0.444600E+01 0.261529E+00 100.0 %
i/o time : 0.160723E+01 0.945431E-01 36.2 %
FFTs : 0.408471E+00 0.240277E-01 9.2 %
dot products : 0.107467E-01 0.632160E-03 0.2 %
geodesic : 0.873970E-02 0.514100E-03 0.2 %
ffm_dgemm : 0.104644E-02 0.615551E-04 0.0 %
fmf_dgemm : 0.263681E-02 0.155106E-03 0.1 %
mmm_dgemm : 0.104186E-03 0.612858E-05 0.0 %
m_diagonalize : 0.127069E-03 0.747465E-05 0.0 %
exchange correlation : 0.670734E+00 0.394550E-01 15.1 %
local pseudopotentials : 0.664949E-03 0.391147E-04 0.0 %
non-local pseudopotentials : 0.909305E-02 0.534885E-03 0.2 %
hartree potentials : 0.229836E-02 0.135197E-03 0.1 %
ion-ion interaction : 0.617981E-03 0.363518E-04 0.0 %
structure factors : 0.390170E-02 0.229512E-03 0.1 %
phase factors : 0.572205E-05 0.336591E-06 0.0 %
masking and packing : 0.140287E-01 0.825215E-03 0.3 %
queue fft : 0.374584E-01 0.220344E-02 0.8 %
queue fft (serial) : 0.103911E-01 0.611244E-03 0.2 %
queue fft (message passing): 0.265795E-01 0.156350E-02 0.6 %
non-local psp FFM : 0.721837E-02 0.424610E-03 0.2 %
non-local psp FMF : 0.535727E-03 0.315133E-04 0.0 %
non-local psp FFM A : 0.117396E-02 0.690564E-04 0.0 %
non-local psp FFM B : 0.198132E-03 0.116548E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 17:26:48 2021 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1.72862396 0.0D+00 0.00000 0.00000 0.00000 0.00000 17.6
ok ok ok ok
Warning ... line search gradient +ve 1.00000000000000
0.000000000000000E+000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 17:26:48 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = BLYP (White and Bird) parameterization
elements involved in the cluster:
1: K valence charge: 1.0000 lmax= 1
comment : Parameterized on March 19,2009 TM psp
pseudpotential type : 0
highest angular component : 1
local potential used : 0
number of non-local projections: 3
semicore corrections included : 2.000 (radius) 4.380 (charge)
cutoff = 4.200 4.050
total charge: 0.000
atomic composition:
K : 1
number of electrons: spin up= 1 ( 1 per task) down= 0 ( 0 per task) (Fourier space)
number of orbitals : spin up= 1 ( 1 per task) down= 0 ( 0 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 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 17:26:50 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1728624005E+01 -0.43261E-07 0.51228E-12
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 17:26:51 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 1.00000 down= 0.00000 (real space)
total energy : -0.1728624005E+01 ( -0.17286E+01/ion)
total orbital energy: -0.8557669225E-01 ( -0.85577E-01/electron)
hartree energy : 0.3573300136E-01 ( 0.35733E-01/electron)
exc-corr energy : -0.1686459659E+01 ( -0.16865E+01/electron)
ion-ion energy : -0.6032713255E-01 ( -0.60327E-01/ion)
kinetic (planewave) : 0.4956795780E-01 ( 0.49568E-01/electron)
V_local (planewave) : -0.6713817225E-01 ( -0.67138E-01/electron)
V_nl (planewave) : 0.6295123779E-14 ( 0.62951E-14/electron)
V_Coul (planewave) : 0.7146600271E-01 ( 0.71466E-01/electron)
V_xc. (planewave) : -0.1394724805E+00 ( -0.13947E+00/electron)
Virial Coefficient : -0.2726451846E+01
orbital energies:
-0.8557669E-01 ( -2.329eV)
Total PSPW energy : -0.1728624005E+01
=== Spin Contamination ===
= 0.750000000000000
= 0.750000000000000
== Center of Charge ==
spin up ( 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:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
== Timing ==
cputime in seconds
prologue : 0.206824E+01
main loop : 0.293714E+00
epilogue : 0.153249E+00
total : 0.251520E+01
cputime/step: 0.587428E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.269375E+01 0.538749E+00 100.0 %
i/o time : 0.640526E+00 0.128105E+00 23.8 %
FFTs : 0.121523E+00 0.243045E-01 4.5 %
dot products : 0.221419E-02 0.442838E-03 0.1 %
geodesic : 0.135684E-02 0.271368E-03 0.1 %
ffm_dgemm : 0.219348E-03 0.438696E-04 0.0 %
fmf_dgemm : 0.416979E-03 0.833958E-04 0.0 %
mmm_dgemm : 0.152588E-04 0.305176E-05 0.0 %
m_diagonalize : 0.329018E-04 0.658035E-05 0.0 %
exchange correlation : 0.198163E+00 0.396327E-01 7.4 %
local pseudopotentials : 0.239849E-03 0.479698E-04 0.0 %
non-local pseudopotentials : 0.225425E-02 0.450850E-03 0.1 %
hartree potentials : 0.689268E-03 0.137854E-03 0.0 %
ion-ion interaction : 0.206947E-03 0.413895E-04 0.0 %
structure factors : 0.346897E-03 0.693794E-04 0.0 %
phase factors : 0.500679E-05 0.100136E-05 0.0 %
masking and packing : 0.502774E-02 0.100555E-02 0.2 %
queue fft : 0.171921E-01 0.343843E-02 0.6 %
queue fft (serial) : 0.306556E-02 0.613113E-03 0.1 %
queue fft (message passing): 0.139827E-01 0.279655E-02 0.5 %
non-local psp FFM : 0.180817E-02 0.361634E-03 0.1 %
non-local psp FMF : 0.154972E-03 0.309944E-04 0.0 %
non-local psp FFM A : 0.403162E-03 0.806324E-04 0.0 %
non-local psp FFM B : 0.598441E-04 0.119688E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 17:26:51 2021 <<<
Line search:
step=-1.00 grad= 0.0D+00 hess=-4.3D-08 energy= -1.728624 mode=accept
new step=-1.00 predicted energy= -1.728624
--------
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 K 19.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
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 Sat Nov 20 17:26:51 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = BLYP (White and Bird) parameterization
elements involved in the cluster:
1: K valence charge: 1.0000 lmax= 1
comment : Parameterized on March 19,2009 TM psp
pseudpotential type : 0
highest angular component : 1
local potential used : 0
number of non-local projections: 3
semicore corrections included : 2.000 (radius) 4.380 (charge)
cutoff = 4.200 4.050
total charge: 0.000
atomic composition:
K : 1
number of electrons: spin up= 1 ( 1 per task) down= 0 ( 0 per task) (Fourier space)
number of orbitals : spin up= 1 ( 1 per task) down= 0 ( 0 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 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 17:26:53 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1728624027E+01 -0.22182E-07 0.31939E-12
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 17:26:54 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 1.00000 down= 0.00000 (real space)
total energy : -0.1728624027E+01 ( -0.17286E+01/ion)
total orbital energy: -0.8557654145E-01 ( -0.85577E-01/electron)
hartree energy : 0.3573319660E-01 ( 0.35733E-01/electron)
exc-corr energy : -0.1686460281E+01 ( -0.16865E+01/electron)
ion-ion energy : -0.6032713255E-01 ( -0.60327E-01/ion)
kinetic (planewave) : 0.4956797428E-01 ( 0.49568E-01/electron)
V_local (planewave) : -0.6713778477E-01 ( -0.67138E-01/electron)
V_nl (planewave) : 0.6296123730E-14 ( 0.62961E-14/electron)
V_Coul (planewave) : 0.7146639319E-01 ( 0.71466E-01/electron)
V_xc. (planewave) : -0.1394731242E+00 ( -0.13947E+00/electron)
Virial Coefficient : -0.2726448230E+01
orbital energies:
-0.8557654E-01 ( -2.329eV)
Total PSPW energy : -0.1728624027E+01
=== Spin Contamination ===
= 0.750000000000000
= 0.750000000000000
== Center of Charge ==
spin up ( 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 K ( 0.000000 0.000000 0.000000 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.000000E+00
|F|/nion = 0.000000E+00
max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom)
output psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
== Timing ==
cputime in seconds
prologue : 0.205210E+01
main loop : 0.304757E+00
epilogue : 0.151444E+00
total : 0.250830E+01
cputime/step: 0.609514E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.268249E+01 0.536498E+00 100.0 %
i/o time : 0.619677E+00 0.123935E+00 23.1 %
FFTs : 0.126113E+00 0.252226E-01 4.7 %
dot products : 0.325154E-02 0.650308E-03 0.1 %
geodesic : 0.140858E-02 0.281715E-03 0.1 %
ffm_dgemm : 0.272992E-03 0.545985E-04 0.0 %
fmf_dgemm : 0.433430E-03 0.866860E-04 0.0 %
mmm_dgemm : 0.176430E-04 0.352859E-05 0.0 %
m_diagonalize : 0.340919E-04 0.681837E-05 0.0 %
exchange correlation : 0.198379E+00 0.396759E-01 7.4 %
local pseudopotentials : 0.766039E-03 0.153208E-03 0.0 %
non-local pseudopotentials : 0.256491E-02 0.512981E-03 0.1 %
hartree potentials : 0.673056E-03 0.134611E-03 0.0 %
ion-ion interaction : 0.673056E-03 0.134611E-03 0.0 %
structure factors : 0.340342E-02 0.680684E-03 0.1 %
phase factors : 0.595946E-05 0.119189E-05 0.0 %
masking and packing : 0.582285E-02 0.116457E-02 0.2 %
queue fft : 0.116615E-01 0.233231E-02 0.4 %
queue fft (serial) : 0.306246E-02 0.612493E-03 0.1 %
queue fft (message passing): 0.844404E-02 0.168881E-02 0.3 %
non-local psp FFM : 0.177098E-02 0.354196E-03 0.1 %
non-local psp FMF : 0.161886E-03 0.323772E-04 0.0 %
non-local psp FFM A : 0.262018E-03 0.524036E-04 0.0 %
non-local psp FFM B : 0.519763E-04 0.103953E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 17:26:54 2021 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1.72862403 -6.5D-08 0.00000 0.00000 0.00000 0.00000 23.3
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1.72862403 -6.5D-08 0.00000 0.00000 0.00000 0.00000 23.3
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 K 19.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
K 38.963710
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: 19.2s wall: 22.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 17:26:54 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = BLYP (White and Bird) parameterization
elements involved in the cluster:
1: K valence charge: 1.0000 lmax= 1
comment : Parameterized on March 19,2009 TM psp
pseudpotential type : 0
highest angular component : 1
local potential used : 0
number of non-local projections: 3
semicore corrections included : 2.000 (radius) 4.380 (charge)
cutoff = 4.200 4.050
total charge: 0.000
atomic composition:
K : 1
number of electrons: spin up= 1 ( 1 per task) down= 0 ( 0 per task) (Fourier space)
number of orbitals : spin up= 1 ( 1 per task) down= 0 ( 0 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 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 17:26:56 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1728624044E+01 -0.16990E-07 0.25853E-12
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 17:26:57 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 1.00000 down= 0.00000 (real space)
total energy : -0.1728624044E+01 ( -0.17286E+01/ion)
total orbital energy: -0.8557634107E-01 ( -0.85576E-01/electron)
hartree energy : 0.3573338878E-01 ( 0.35733E-01/electron)
exc-corr energy : -0.1686460884E+01 ( -0.16865E+01/electron)
ion-ion energy : -0.6032713255E-01 ( -0.60327E-01/ion)
kinetic (planewave) : 0.4956800462E-01 ( 0.49568E-01/electron)
V_local (planewave) : -0.6713742141E-01 ( -0.67137E-01/electron)
V_nl (planewave) : 0.6304288203E-14 ( 0.63043E-14/electron)
V_Coul (planewave) : 0.7146677756E-01 ( 0.71467E-01/electron)
V_xc. (planewave) : -0.1394737018E+00 ( -0.13947E+00/electron)
Virial Coefficient : -0.2726443131E+01
orbital energies:
-0.8557634E-01 ( -2.329eV)
Total PSPW energy : -0.1728624044E+01
=== Spin Contamination ===
= 0.750000000000000
= 0.750000000000000
== Center of Charge ==
spin up ( 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:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
== Timing ==
cputime in seconds
prologue : 0.212305E+01
main loop : 0.287418E+00
epilogue : 0.147833E+00
total : 0.255830E+01
cputime/step: 0.574836E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.273490E+01 0.546980E+00 100.0 %
i/o time : 0.678616E+00 0.135723E+00 24.8 %
FFTs : 0.122646E+00 0.245291E-01 4.5 %
dot products : 0.282765E-02 0.565530E-03 0.1 %
geodesic : 0.128341E-02 0.256681E-03 0.0 %
ffm_dgemm : 0.146154E-03 0.292307E-04 0.0 %
fmf_dgemm : 0.421509E-03 0.843018E-04 0.0 %
mmm_dgemm : 0.164509E-04 0.329018E-05 0.0 %
m_diagonalize : 0.331392E-04 0.662784E-05 0.0 %
exchange correlation : 0.198174E+00 0.396348E-01 7.2 %
local pseudopotentials : 0.226021E-03 0.452042E-04 0.0 %
non-local pseudopotentials : 0.285792E-02 0.571585E-03 0.1 %
hartree potentials : 0.649929E-03 0.129986E-03 0.0 %
ion-ion interaction : 0.286818E-03 0.573635E-04 0.0 %
structure factors : 0.327582E-03 0.655164E-04 0.0 %
phase factors : 0.596046E-05 0.119209E-05 0.0 %
masking and packing : 0.509997E-02 0.101999E-02 0.2 %
queue fft : 0.109460E-01 0.218921E-02 0.4 %
queue fft (serial) : 0.303146E-02 0.606293E-03 0.1 %
queue fft (message passing): 0.774452E-02 0.154890E-02 0.3 %
non-local psp FFM : 0.240994E-02 0.481988E-03 0.1 %
non-local psp FMF : 0.154972E-03 0.309944E-04 0.0 %
non-local psp FFM A : 0.321861E-03 0.643722E-04 0.0 %
non-local psp FFM B : 0.631809E-04 0.126362E-04 0.0 %
>>> JOB COMPLETED AT Sat Nov 20 17:26:57 2021 <<<
Saving state for pspw with suffix hess
/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 26.5 date: Sat Nov 20 17:26:57 2021
Total PSPW energy : -0.1728623440E+01
== Timing ==
cputime in seconds
prologue : 0.215370E+01
main loop : 0.303612E+00
epilogue : 0.186660E+00
total : 0.264398E+01
cputime/step: 0.607224E-01 ( 5 evalulations, 1 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 17:27:00 2021 <<<
atom: 1 xyz: 1(-) wall time: 29.7 date: Sat Nov 20 17:27:00 2021
Total PSPW energy : -0.1728623440E+01
== Timing ==
cputime in seconds
prologue : 0.207223E+01
main loop : 0.303257E+00
epilogue : 0.153378E+00
total : 0.252886E+01
cputime/step: 0.606514E-01 ( 5 evalulations, 1 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 17:27:03 2021 <<<
atom: 1 xyz: 2(+) wall time: 32.6 date: Sat Nov 20 17:27:03 2021
Total PSPW energy : -0.1728623439E+01
== Timing ==
cputime in seconds
prologue : 0.207633E+01
main loop : 0.302775E+00
epilogue : 0.173944E+00
total : 0.255305E+01
cputime/step: 0.605550E-01 ( 5 evalulations, 1 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 17:27:06 2021 <<<
atom: 1 xyz: 2(-) wall time: 35.5 date: Sat Nov 20 17:27:06 2021
Total PSPW energy : -0.1728623440E+01
== Timing ==
cputime in seconds
prologue : 0.206925E+01
main loop : 0.304133E+00
epilogue : 0.151936E+00
total : 0.252532E+01
cputime/step: 0.608266E-01 ( 5 evalulations, 1 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 17:27:09 2021 <<<
atom: 1 xyz: 3(+) wall time: 38.5 date: Sat Nov 20 17:27:09 2021
Total PSPW energy : -0.1728623440E+01
== Timing ==
cputime in seconds
prologue : 0.208196E+01
main loop : 0.304353E+00
epilogue : 0.152865E+00
total : 0.253918E+01
cputime/step: 0.608706E-01 ( 5 evalulations, 1 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 17:27:12 2021 <<<
atom: 1 xyz: 3(-) wall time: 41.4 date: Sat Nov 20 17:27:12 2021
Total PSPW energy : -0.1728623439E+01
== Timing ==
cputime in seconds
prologue : 0.207234E+01
main loop : 0.303504E+00
epilogue : 0.173039E+00
total : 0.254888E+01
cputime/step: 0.607008E-01 ( 5 evalulations, 1 linesearches)
>>> JOB COMPLETED AT Sat Nov 20 17:27:15 2021 <<<
finite difference hessian delta = 1.000000000000000E-002
1 2 3
1 0.0125 0.0005 0.0005
2 0.0005 0.0125 0.0005
3 0.0005 0.0005 0.0125
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.9966 [ 4.7871]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 0.9966 [ 4.7871]
d_dipole_y/ = -0.0000 [ -0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.9966 [ 4.7871]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.fd_ddipole
Deleting state for pspw with suffix hess
/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.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
--------------------------------------------------------------------------
K 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 3.8963710D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 3.21980D-01
2 1.21637D-02 3.21982D-01
3 1.21638D-02 1.21638D-02 3.21981D-01
-------------------------------------------------
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 = 36.892 cal/mol-K
- Translational = 36.892 cal/mol-K (mol. weight = 38.9637)
- 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: 18.5s wall: 21.2s
NWChem Input Module
-------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 17:27:15 2021 <<<
================ input data ========================
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
number of processors used: 48
processor grid : 48 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = BLYP (White and Bird) parameterization
elements involved in the cluster:
1: K valence charge: 1.0000 lmax= 1
comment : Parameterized on March 19,2009 TM psp
pseudpotential type : 0
highest angular component : 1
local potential used : 0
number of non-local projections: 3
semicore corrections included : 2.000 (radius) 4.380 (charge)
cutoff = 4.200 4.050
total charge: 0.000
atomic composition:
K : 1
number of electrons: spin up= 1 ( 1 per task) down= 0 ( 0 per task) (Fourier space)
number of orbitals : spin up= 1 ( 1 per task) down= 0 ( 0 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 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Sat Nov 20 17:27:17 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1728624059E+01 -0.14337E-07 0.22463E-12
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 20 17:27:18 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 1.00000 down= 0.00000 (real space)
total energy : -0.1728624059E+01 ( -0.17286E+01/ion)
total orbital energy: -0.8557616031E-01 ( -0.85576E-01/electron)
hartree energy : 0.3573357919E-01 ( 0.35734E-01/electron)
exc-corr energy : -0.1686461478E+01 ( -0.16865E+01/electron)
ion-ion energy : -0.6032713255E-01 ( -0.60327E-01/ion)
kinetic (planewave) : 0.4956805104E-01 ( 0.49568E-01/electron)
V_local (planewave) : -0.6713707855E-01 ( -0.67137E-01/electron)
V_nl (planewave) : 0.6319528091E-14 ( 0.63195E-14/electron)
V_Coul (planewave) : 0.7146715839E-01 ( 0.71467E-01/electron)
V_xc. (planewave) : -0.1394742912E+00 ( -0.13947E+00/electron)
Virial Coefficient : -0.2726437867E+01
orbital energies:
-0.8557616E-01 ( -2.329eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:
pspw-blyp-134468.emovecs
- spin, nalpha, nbeta: 2 8
8
input epsi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.emovecs
orbital 1 current e=-0.242E-01 (error=0.181E-05) iterations 121( 83 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.243E-01 (error=0.925E-07) iterations 75( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.241E-01 (error=0.121E-04) iterations 121( 74 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.243E-01 (error=0.966E-07) iterations 99( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.244E-01 (error=0.957E-06) iterations 121( 81 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.244E-01 (error=0.998E-07) iterations 74( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.170E-01 (error=0.164E-06) iterations 121( 59 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.170E-01 (error=0.716E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.732E-02 (error=0.446E-05) iterations 121( 94 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.723E-02 (error=0.961E-07) iterations 63( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.735E-02 (error=0.238E-05) iterations 121( 98 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.723E-02 (error=0.965E-07) iterations 86( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.162E-01 (error=0.126E-04) iterations 121( 117 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.105E-01 (error=0.890E-04) iterations 121( 47 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.723E-02 (error=0.814E-07) iterations 92( 25 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.165E-01 (error=0.828E-05) iterations 121( 107 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.162E-01 (error=0.118E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.161E-01 (error=0.354E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.160E-01 (error=0.266E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.160E-01 (error=0.457E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 9 current e=-0.710E-01 (error=0.920E-07) iterations 111( 75 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e=-0.719E-03 (error=0.491E-05) iterations 121( 72 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e=-0.944E-03 (error=0.100E-06) iterations 101( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e=-0.944E-03 (error=0.446E-05) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e=-0.130E-02 (error=0.947E-07) iterations 103( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.111E-02 (error=0.149E-04) iterations 121( 110 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e=-0.943E-03 (error=0.949E-07) iterations 114( 36 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.306E-02 (error=0.361E-06) iterations 121( 77 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.306E-02 (error=0.904E-07) iterations 17( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.323E-01 (error=0.110E-04) iterations 121( 116 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.319E-01 (error=0.107E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.319E-01 (error=0.569E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.399E-01 (error=0.221E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.328E-01 (error=0.376E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.319E-01 (error=0.418E-06) iterations 121( 12 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.319E-01 (error=0.949E-07) iterations 26( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.378E-01 (error=0.262E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.324E-01 (error=0.240E-04) iterations 121( 103 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.318E-01 (error=0.945E-07) iterations 100( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.1597812E-01 ( 0.435eV) 0.3186575E-01 ( 0.867eV)
0.7230338E-02 ( 0.197eV) 0.3186382E-01 ( 0.867eV)
0.7228454E-02 ( 0.197eV) 0.3184813E-01 ( 0.867eV)
0.7226445E-02 ( 0.197eV) 0.3055760E-02 ( 0.083eV)
-0.1701736E-01 ( -0.463eV) -0.9433414E-03 ( -0.026eV)
-0.2432572E-01 ( -0.662eV) -0.9436809E-03 ( -0.026eV)
-0.2432597E-01 ( -0.662eV) -0.1303243E-02 ( -0.035eV)
-0.2438996E-01 ( -0.664eV) -0.7095852E-01 ( -1.931eV)
output epsi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.emovecs
Total PSPW energy : -0.1728624059E+01
=== Spin Contamination ===
= 0.750000000000000
= 0.750000000000000
== Center of Charge ==
spin up ( 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:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
== Timing ==
cputime in seconds
prologue : 0.210690E+01
main loop : 0.262441E+02
epilogue : 0.147715E+00
total : 0.284987E+02
cputime/step: 0.524882E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.286762E+02 0.573524E+01 100.0 %
i/o time : 0.240824E+01 0.481648E+00 8.4 %
FFTs : 0.158583E+02 0.317166E+01 55.3 %
dot products : 0.336169E+01 0.672337E+00 11.7 %
geodesic : 0.128341E-02 0.256681E-03 0.0 %
ffm_dgemm : 0.134948E-03 0.269896E-04 0.0 %
fmf_dgemm : 0.102828E-02 0.205656E-03 0.0 %
mmm_dgemm : 0.200272E-04 0.400543E-05 0.0 %
m_diagonalize : 0.139950E-03 0.279899E-04 0.0 %
exchange correlation : 0.234434E+00 0.468867E-01 0.8 %
local pseudopotentials : 0.236034E-03 0.472069E-04 0.0 %
non-local pseudopotentials : 0.253457E+01 0.506915E+00 8.8 %
hartree potentials : 0.746489E-03 0.149298E-03 0.0 %
ion-ion interaction : 0.210047E-03 0.420094E-04 0.0 %
structure factors : 0.172005E+00 0.344010E-01 0.6 %
phase factors : 0.500679E-05 0.100136E-05 0.0 %
masking and packing : 0.147361E+01 0.294721E+00 5.1 %
queue fft : 0.119615E-01 0.239229E-02 0.0 %
queue fft (serial) : 0.305388E-02 0.610776E-03 0.0 %
queue fft (message passing): 0.875493E-02 0.175099E-02 0.0 %
non-local psp FFM : 0.185852E+01 0.371704E+00 6.5 %
non-local psp FMF : 0.249276E+00 0.498552E-01 0.9 %
non-local psp FFM A : 0.231803E+00 0.463605E-01 0.8 %
non-local psp FFM B : 0.707067E-01 0.141413E-01 0.2 %
>>> JOB COMPLETED AT Sat Nov 20 17:27:44 2021 <<<
Task times cpu: 26.0s wall: 28.8s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 20 17:27:44 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.movecs
number of processors used: 48
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
number of electrons: spin up= 1 spin down= 0 ( 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 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
writing orbital 1 to filename: homo-alpha.cube
Bad orbital number 2 , changing to orbital number 1.
writing orbital 1 to filename: homo-beta.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 8.18224501609802
>>> JOB COMPLETED AT Sat Nov 20 17:27:52 2021 <<<
Task times cpu: 7.4s wall: 8.2s
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 Sat Nov 20 17:27:52 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/people/bylaska/Work/SNWC/tifany-134468-perm/pspw-blyp-134468.emovecs
number of processors used: 48
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
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 5892 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 2411 per task)
writing orbital 1 to filename: lumo-alpha.cube
writing orbital 9 to filename: lumo-beta.cube
-----------------
cputime in seconds
total : 6.02049684524536
>>> JOB COMPLETED AT Sat Nov 20 17:27:58 2021 <<<
Task times cpu: 5.5s wall: 6.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 275 25
current total bytes 0 0
maximum total bytes 25532000 8161304
maximum total K-bytes 25532 8162
maximum total M-bytes 26 9
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 76.6s wall: 89.5s
# MYMACHINENAME: Eric Bylaska - constance.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.