added W minimization example

This commit is contained in:
Steve Plimpton 2019-10-03 17:02:04 -06:00
parent 319df973d9
commit 5c92e5aa01
5 changed files with 1841 additions and 0 deletions

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# small W unit cell for use with NWChem
variable mode index file
if "${mode} == file" then &
"message client md file tmp.couple" &
elif "${mode} == zmq" &
"message client md zmq localhost:5555" &
variable x index 1
variable y index 1
variable z index 1
units metal
atom_style atomic
atom_modify sort 0 0.0 map yes
read_data data.W
mass 1 183.85
group one id 2
displace_atoms one move 0.1 0.2 0.3
replicate $x $y $z
velocity all create 300.0 87287 loop geom
neighbor 0.3 bin
neigh_modify delay 0 every 10 check no
fix 1 all nve
fix 2 all client/md
fix_modify 2 energy yes
dump 1 all custom 1 dump.W.min id type x y z
thermo 1
minimize 1.0e-6 1.0e-6 10 50

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LAMMPS (19 Sep 2019)
# small W unit cell for use with NWChem
variable mode index file
if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555"
message client md file tmp.couple
variable x index 1
variable y index 1
variable z index 1
units metal
atom_style atomic
atom_modify sort 0 0.0 map yes
read_data data.W
orthogonal box = (0 0 0) to (3.16 3.16 3.16)
1 by 1 by 1 MPI processor grid
reading atoms ...
2 atoms
read_data CPU = 0.0014801 secs
mass 1 183.85
replicate $x $y $z
replicate 1 $y $z
replicate 1 1 $z
replicate 1 1 1
orthogonal box = (0 0 0) to (3.16 3.16 3.16)
1 by 1 by 1 MPI processor grid
2 atoms
replicate CPU = 0.000123978 secs
velocity all create 300.0 87287 loop geom
neighbor 0.3 bin
neigh_modify delay 0 every 10 check no
fix 1 all nve
fix 2 all client/md
fix_modify 2 energy yes
thermo 1
run 3
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:166)
Per MPI rank memory allocation (min/avg/max) = 1.801 | 1.801 | 1.801 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 0 0 -549.75686 36815830
1 298.93216 0 0 -549.75686 36815825
2 295.76254 0 0 -549.75687 36814830
3 290.55935 0 0 -549.75687 36811865
Loop time of 2.60414 on 1 procs for 3 steps with 2 atoms
Performance: 0.100 ns/day, 241.124 hours/ns, 1.152 timesteps/s
0.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.00
Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00
Modify | 2.604 | 2.604 | 2.604 | 0.0 | 99.99
Other | | 9.06e-06 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7 ave 7 max 7 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds not checked
Total wall time: 0:00:05

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LAMMPS (19 Sep 2019)
# small W unit cell for use with NWChem
variable mode index file
if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555"
message client md file tmp.couple
variable x index 1
variable y index 1
variable z index 1
units metal
atom_style atomic
atom_modify sort 0 0.0 map yes
read_data data.W
orthogonal box = (0 0 0) to (3.16 3.16 3.16)
1 by 1 by 1 MPI processor grid
reading atoms ...
2 atoms
read_data CPU = 0.00183487 secs
mass 1 183.85
group one id 2
1 atoms in group one
displace_atoms one move 0.1 0.2 0.3
replicate $x $y $z
replicate 1 $y $z
replicate 1 1 $z
replicate 1 1 1
orthogonal box = (0 0 0) to (3.16 3.16 3.16)
1 by 1 by 1 MPI processor grid
2 atoms
replicate CPU = 0.000159979 secs
velocity all create 300.0 87287 loop geom
neighbor 0.3 bin
neigh_modify delay 0 every 10 check no
fix 1 all nve
fix 2 all client/md
fix_modify 2 energy yes
dump 1 all custom 1 tmp.dump id type x y z
thermo 1
minimize 1.0e-6 1.0e-6 10 50
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:174)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:166)
Per MPI rank memory allocation (min/avg/max) = 4.676 | 4.676 | 4.676 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 0 0 -547.52142 28510277
1 300 0 0 -549.43104 35614471
2 300 0 0 -549.75661 36815830
3 300 0 0 -549.75662 36815830
Loop time of 7.71121 on 1 procs for 3 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-547.560202518 -549.795386038 -549.795398827
Force two-norm initial, final = 16.0041 0.00108353
Force max component initial, final = 9.57978 0.000719909
Final line search alpha, max atom move = 1 0.000719909
Iterations, force evaluations = 3 5
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00
Comm | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00
Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00
Modify | 7.7109 | 7.7109 | 7.7109 | 0.0 |100.00
Other | | 0.0001729 | | | 0.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 1
Dangerous builds not checked
Total wall time: 0:00:19

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argument 1 = nwchem_lammps.nw
============================== echo of input deck ==============================
echo
#**** Enter the geometry using fractional coordinates ****
geometry units angstrom noautosym
system crystal
lat_a 3.16d0
lat_b 3.16d0
lat_c 3.16d0
end
W 0.999335 0.99967 0.998875
W 0.500665 0.50033 0.501125
end
nwpw
vectors input nwchem_lammps.movecs
end
#***** setup the nwpw gamma point code ****
nwpw
simulation_cell
ngrid 16 16 16
end
ewald_ncut 8
mulliken
lcao #old default
end
nwpw
tolerances 1.0d-9 1.0d-9
end
task pspw stress
================================================================================
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 = singsing
program = /home/sjplimp/tools/nwchem-6.8.1-release/bin/LINUX64/nwchem
date = Thu Oct 3 16:57:17 2019
compiled = Wed_Oct_02_09:25:27_2019
source = /home/sjplimp/tools/nwchem-6.8.1-release
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = nwchem_lammps.nw
prefix = nwchem_lammps.
data base = ./nwchem_lammps.db
status = restart
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
Previous task information
-------------------------
Theory = pspw
Operation = stress
Status = unknown
Qmmm = F
Ignore = F
Geometries in the database
--------------------------
Name Natoms Last Modified
-------------------------------- ------ ------------------------
1 geometry 2 Thu Oct 3 16:57:16 2019
The geometry named "geometry" is the default for restart
Basis sets in the database
--------------------------
There are no basis sets in the database
NWChem Input Module
-------------------
!!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!!
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 W 74.0000 3.15789860 3.15895720 3.15644500
2 W 74.0000 1.58210140 1.58104280 1.58355500
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.160 0.000 0.000 >
a2=< 0.000 3.160 0.000 >
a3=< 0.000 0.000 3.160 >
a= 3.160 b= 3.160 c= 3.160
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 31.6
reciprocal lattice vectors in a.u.
b1=< 1.052 0.000 -0.000 >
b2=< -0.000 1.052 -0.000 >
b3=< 0.000 0.000 1.052 >
Atomic Mass
-----------
W 183.951000
XYZ format geometry
-------------------
2
geometry
W 3.15789860 3.15895720 3.15644500
W 1.58210140 1.58104280 1.58355500
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 W | 1 W | 5.15689 | 2.72891
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
>>>> PSPW Parallel Module - stress <<<<
****************************************************
* *
* 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 Oct 3 16:57:17 2019 <<<
================ input data ========================
input psi filename:./nwchem_lammps.movecs
initializing pspw_APC data structure
------------------------------------
nga, ngs: 3 6
Gc : 2.5000000000000000
APC gamma: 1 0.59999999999999998
APC gamma: 2 0.90000000000000002
APC gamma: 3 1.3500000000000001
number of processors used: 1
processor grid : 1 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: W valence charge: 6.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
semicore corrections included : 1.800 (radius) 4.538 (charge)
cutoff = 2.389 3.185 2.244
total charge: 0.000
atomic composition:
W : 2
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 5.972 0.000 0.000 >
a2=< 0.000 5.972 0.000 >
a3=< 0.000 0.000 5.972 >
reciprocal: b1=< 1.052 0.000 -0.000 >
b2=< -0.000 1.052 -0.000 >
b3=< 0.000 0.000 1.052 >
lattice: a= 5.972 b= 5.972 c= 5.972
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 212.9
density cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task)
wavefnc cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task)
Ewald summation: cut radius= 1.90 and 8
Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-08 (energy) 0.100E-08 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Thu Oct 3 16:57:17 2019 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2020457267E+02 -0.12753E-06 0.54770E-09
20 -0.2020457281E+02 -0.96520E-09 0.65680E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Oct 3 16:57:18 2019 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2020457281E+02 ( -0.10102E+02/ion)
total orbital energy: 0.5093546150E+01 ( 0.84892E+00/electron)
hartree energy : 0.2903382088E+00 ( 0.48390E-01/electron)
exc-corr energy : -0.9445078100E+01 ( -0.15742E+01/electron)
ion-ion energy : -0.2193939674E+02 ( -0.10970E+02/ion)
kinetic (planewave) : 0.1441586264E+02 ( 0.24026E+01/electron)
V_local (planewave) : 0.1156111351E+02 ( 0.19269E+01/electron)
V_nl (planewave) : -0.1508741234E+02 ( -0.25146E+01/electron)
V_Coul (planewave) : 0.5806764176E+00 ( 0.96779E-01/electron)
V_xc. (planewave) : -0.6376694082E+01 ( -0.10628E+01/electron)
Virial Coefficient : -0.6466707350E+00
orbital energies:
0.5414291E+00 ( 14.733eV)
0.5414285E+00 ( 14.733eV)
0.5414070E+00 ( 14.733eV)
0.3596871E+00 ( 9.788eV)
0.3596781E+00 ( 9.787eV)
0.2031433E+00 ( 5.528eV)
Total PSPW energy : -0.2020457281E+02
=== Spin Contamination ===
<Sexact^2> = 0.0000000000000000
<S^2> = 0.0000000000000000
== Center of Charge ==
spin up ( -0.0030, -0.0015, -0.0050 )
spin down ( -0.0030, -0.0015, -0.0050 )
total ( -0.0030, -0.0015, -0.0050 )
ionic ( -1.4929, -1.4929, -1.4929 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -17.8792, -17.8970, -17.8547 ) au
|mu| = 30.9638 au, 78.6976 Debye
Translation force removed: ( -0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 W ( 0.002737 0.001358 0.004631 )
2 W ( -0.002737 -0.001358 -0.004631 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.784689E-02
|F|/nion = 0.392344E-02
max|Fatom|= 0.554859E-02 ( 0.285eV/Angstrom)
======================
= Stress calculation =
======================
============= total gradient ==============
S = ( 0.12512 0.00000 0.00000 )
( 0.00000 0.12512 0.00001 )
( 0.00000 0.00001 0.12511 )
===================================================
|S| = 0.21671E+00
pressure = 0.125E+00 au
= 0.368E+02 Mbar
= 0.368E+04 GPa
= 0.363E+08 atm
dE/da = 0.12512
dE/db = 0.12512
dE/dc = 0.12511
dE/dalpha = -0.00003
dE/dbeta = -0.00002
dE/dgamma = -0.00001
*************************************************************
** **
** PSPW Mulliken analysis **
** **
** Population analysis algorithm devloped by Ryoichi Kawai **
** **
** Thu Oct 3 16:57 **
** **
*************************************************************
== XYZ OUTPUT ==
2
W -0.002101 -0.001043 -0.003555
W -1.577898 -1.578956 -1.576444
== Atomic Orbital Expansion ==
W nodamping
=====================================================
| POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS |
=====================================================
== Using pseudoatomic orbital expansion ==
------------------------------------------------------------------------------
*** ORBITAL= 1*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54143E+00 ( 14.733eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 0.00000
px pz py
1 W 1 0.00000 -0.00018 -0.00011 0.00005
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.49999 0.00003 -0.68532 0.00001 0.10591 0.13824
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00001 -0.00003 -0.00187 -0.00238 -0.00028 0.00001 0.00000 -0.00017
s
2 W 0 0.00000 0.00000
px pz py
2 W 1 0.00000 0.00018 0.00011 -0.00005
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.49999 0.00003 -0.68532 0.00001 0.10591 0.13824
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00001 -0.00003 0.00187 0.00238 0.00028 -0.00001 -0.00000 0.00017
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 1.0000 0.0000
------------------------------------------------------------------------------
*** ORBITAL= 2*** SPIN=BOTH SUM= 0.12472E+01 E= 0.54143E+00 ( 14.733eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 0.00000
px pz py
1 W 1 0.00000 0.00002 -0.00005 -0.00011
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.49998 -0.00001 -0.02322 0.00001 -0.61187 0.35363
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00002 -0.00001 0.00071 -0.00049 -0.00015 -0.00283 0.00006 0.00266
s
2 W 0 0.00000 0.00000
px pz py
2 W 1 0.00000 -0.00002 0.00005 0.00011
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.49998 -0.00001 -0.02322 0.00001 -0.61187 0.35363
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00002 -0.00001 -0.00071 0.00049 0.00015 0.00283 -0.00006 -0.00266
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 1.0000 0.0000
------------------------------------------------------------------------------
*** ORBITAL= 3*** SPIN=BOTH SUM= 0.12472E+01 E= 0.54141E+00 ( 14.733eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 -0.00000
px pz py
1 W 1 0.00000 0.00010 0.00006 0.00020
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.49999 0.00000 0.17259 0.00000 0.33820 0.59651
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00001 0.00000 0.00001 -0.00015 0.00015 -0.00033 -0.00325 -0.00033
s
2 W 0 0.00000 -0.00000
px pz py
2 W 1 0.00000 -0.00010 -0.00006 -0.00020
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.49999 0.00000 0.17259 0.00000 0.33820 0.59651
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00001 0.00000 -0.00001 0.00015 -0.00015 0.00033 0.00325 0.00033
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 1.0000 0.0000
------------------------------------------------------------------------------
*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14577E+01 E= 0.35969E+00 ( 9.788eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 -0.00000
px pz py
1 W 1 0.00002 0.00162 -0.00440 0.00049
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.48998 -0.09896 0.00001 0.69296 0.00001 -0.00001
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00999 -0.09993 0.00031 -0.00131 -0.00234 -0.00064 0.00000 0.00022
s
2 W 0 0.00000 0.00000
px pz py
2 W 1 0.00002 0.00162 -0.00440 0.00049
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.48998 0.09896 -0.00001 -0.69296 -0.00001 0.00001
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00999 0.09993 0.00031 -0.00131 -0.00234 -0.00064 0.00000 0.00022
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 0.9800 0.0200
------------------------------------------------------------------------------
*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14616E+01 E= 0.35968E+00 ( 9.787eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 0.00000
px pz py
1 W 1 0.00001 0.00206 0.00063 -0.00121
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.48871 -0.69206 -0.00002 -0.09883 0.00001 0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.01129 -0.10621 0.00214 0.00009 0.00033 0.00014 0.00000 0.00063
s
2 W 0 0.00000 -0.00000
px pz py
2 W 1 0.00001 0.00206 0.00063 -0.00121
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.48871 0.69206 0.00002 0.09883 -0.00001 -0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.01129 0.10621 0.00214 0.00009 0.00033 0.00014 0.00000 0.00063
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 0.9774 0.0226
------------------------------------------------------------------------------
*** ORBITAL= 6*** SPIN=BOTH SUM= 0.19540E+01 E= 0.20314E+00 ( 5.528eV)
NO ATOM L POPULATION
s
1 W 0 0.49974 -0.70692
px pz py
1 W 1 0.00000 0.00028 0.00047 0.00014
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00026 0.01609 -0.00000 -0.00007 0.00021 -0.00003 0.00000 -0.00004
s
2 W 0 0.49974 -0.70692
px pz py
2 W 1 0.00000 -0.00028 -0.00047 -0.00014
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00026 0.01609 0.00000 0.00007 -0.00021 0.00003 -0.00000 0.00004
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.9995 0.0000 0.0000 0.0005
========================================
| POPULATION ANALYSIS ON EACH ATOM |
========================================
NO ATOM SPIN TOTAL s p d f
1 W UP 3.00000 0.49974 0.00003 2.47866 0.02157
1 W DOWN 3.00000 0.49974 0.00003 2.47866 0.02157
2 W UP 3.00000 0.49974 0.00003 2.47866 0.02157
2 W DOWN 3.00000 0.49974 0.00003 2.47866 0.02157
=== TOTAL ANGULAR MOMENTUM POPULATION ===
SPIN s p d f
UP 16.66% 0.00% 82.62% 0.72%
UP 16.66% 0.00% 82.62% 0.72%
TOTAL 16.66% 0.00% 82.62% 0.72%
*************************************************************
** **
** PSPW Atomic Point Charge (APC) Analysis **
** **
** Point charge analysis based on paper by P.E. Blochl **
** (J. Chem. Phys. vol 103, page 7422, 1995) **
** **
*************************************************************
pspw_APC data structure
-----------------------
nga, ngs: 3 6
Gc : 2.5000000000000000
APC gamma: 1 0.59999999999999998
APC gamma: 2 0.90000000000000002
APC gamma: 3 1.3500000000000001
charge analysis on each atom
----------------------------
no atom Qelc Qion Qtotal
-- ---- ------- ------- -------
1 W -6.000 6.000 -0.000
2 W -6.000 6.000 -0.000
Total Q -12.000 12.000 -0.000
gaussian coefficients of model density
--------------------------------------
no atom g=0.000 g=0.600 g=0.900 g=1.350
-- ---- ------- ------- ------- -------
1 W 6.000 -7.235 17.653 -16.419
2 W 6.000 -7.235 17.653 -16.419
=== Electric Field at Atoms ===
1 W Atomic Electric Field =( -0.00022 -0.00011 -0.00038 )
(ion) =( 0.00094 0.00047 0.00159 )
(electronic) =( -0.00116 -0.00058 -0.00197 )
2 W Atomic Electric Field =( 0.00022 0.00011 0.00038 )
(ion) =( -0.00094 -0.00047 -0.00159 )
(electronic) =( 0.00116 0.00058 0.00197 )
output psi filename:./nwchem_lammps.movecs
== Timing ==
cputime in seconds
prologue : 0.114428E+00
main loop : 0.475396E+00
epilogue : 0.316691E-01
total : 0.621493E+00
cputime/step: 0.559289E-02 ( 85 evalulations, 20 linesearches)
Time spent doing total step percent
total time : 0.623259E+00 0.733246E-02 100.0 %
i/o time : 0.103071E-01 0.121260E-03 1.7 %
FFTs : 0.348712E-01 0.410250E-03 5.6 %
dot products : 0.981057E-02 0.115418E-03 1.6 %
geodesic : 0.696999E-01 0.819999E-03 11.2 %
ffm_dgemm : 0.104145E-02 0.122523E-04 0.2 %
fmf_dgemm : 0.565297E-01 0.665055E-03 9.1 %
mmm_dgemm : 0.129490E-03 0.152342E-05 0.0 %
m_diagonalize : 0.701885E-03 0.825747E-05 0.1 %
exchange correlation : 0.764353E-01 0.899239E-03 12.3 %
local pseudopotentials : 0.439882E-03 0.517509E-05 0.1 %
non-local pseudopotentials : 0.271890E-01 0.319871E-03 4.4 %
hartree potentials : 0.202482E-02 0.238214E-04 0.3 %
ion-ion interaction : 0.104062E+00 0.122426E-02 16.7 %
structure factors : 0.152984E-01 0.179981E-03 2.5 %
phase factors : 0.107278E-04 0.126210E-06 0.0 %
masking and packing : 0.304392E-01 0.358108E-03 4.9 %
queue fft : 0.111536E+00 0.131219E-02 17.9 %
queue fft (serial) : 0.708244E-01 0.833228E-03 11.4 %
queue fft (message passing): 0.360800E-01 0.424470E-03 5.8 %
non-local psp FFM : 0.860008E-02 0.101177E-03 1.4 %
non-local psp FMF : 0.111482E-01 0.131155E-03 1.8 %
non-local psp FFM A : 0.214632E-02 0.252509E-04 0.3 %
non-local psp FFM B : 0.560879E-02 0.659858E-04 0.9 %
>>> JOB COMPLETED AT Thu Oct 3 16:57:18 2019 <<<
Task times cpu: 0.6s wall: 0.6s
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 294 17
current total bytes 0 0
maximum total bytes 4879496 351944
maximum total K-bytes 4880 352
maximum total M-bytes 5 1
NWChem Input Module
-------------------
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: 0.6s wall: 0.7s

View File

@ -0,0 +1,816 @@
argument 1 = nwchem_lammps.nw
============================== echo of input deck ==============================
echo
#**** Enter the geometry using fractional coordinates ****
geometry units angstrom noautosym
system crystal
lat_a 3.16d0
lat_b 3.16d0
lat_c 3.16d0
end
W 0.0158218 0.0316436 0.0474661
W 0.515824 0.531647 0.547471
end
nwpw
vectors input nwchem_lammps.movecs
end
#***** setup the nwpw gamma point code ****
nwpw
simulation_cell
ngrid 16 16 16
end
ewald_ncut 8
mulliken
lcao #old default
end
nwpw
tolerances 1.0d-9 1.0d-9
end
task pspw stress
================================================================================
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 = singsing
program = /home/sjplimp/tools/nwchem-6.8.1-release/bin/LINUX64/nwchem
date = Thu Oct 3 16:58:54 2019
compiled = Wed_Oct_02_09:25:27_2019
source = /home/sjplimp/tools/nwchem-6.8.1-release
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = nwchem_lammps.nw
prefix = nwchem_lammps.
data base = ./nwchem_lammps.db
status = restart
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
Previous task information
-------------------------
Theory = pspw
Operation = stress
Status = unknown
Qmmm = F
Ignore = F
Geometries in the database
--------------------------
Name Natoms Last Modified
-------------------------------- ------ ------------------------
1 geometry 2 Thu Oct 3 16:58:53 2019
The geometry named "geometry" is the default for restart
Basis sets in the database
--------------------------
There are no basis sets in the database
NWChem Input Module
-------------------
!!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!!
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 W 74.0000 0.04999689 0.09999378 0.14999288
2 W 74.0000 1.63000384 1.68000452 1.73000836
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 3.160 0.000 0.000 >
a2=< 0.000 3.160 0.000 >
a3=< 0.000 0.000 3.160 >
a= 3.160 b= 3.160 c= 3.160
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 31.6
reciprocal lattice vectors in a.u.
b1=< 1.052 0.000 -0.000 >
b2=< -0.000 1.052 -0.000 >
b3=< 0.000 0.000 1.052 >
Atomic Mass
-----------
W 183.951000
XYZ format geometry
-------------------
2
geometry
W 0.04999689 0.09999378 0.14999288
W 1.63000384 1.68000452 1.73000836
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 W | 1 W | 5.17154 | 2.73666
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
>>>> PSPW Parallel Module - stress <<<<
****************************************************
* *
* 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 Oct 3 16:58:54 2019 <<<
================ input data ========================
input psi filename:./nwchem_lammps.movecs
initializing pspw_APC data structure
------------------------------------
nga, ngs: 3 6
Gc : 2.5000000000000000
APC gamma: 1 0.59999999999999998
APC gamma: 2 0.90000000000000002
APC gamma: 3 1.3500000000000001
number of processors used: 1
processor grid : 1 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: W valence charge: 6.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
semicore corrections included : 1.800 (radius) 4.538 (charge)
cutoff = 2.389 3.185 2.244
total charge: 0.000
atomic composition:
W : 2
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 5.972 0.000 0.000 >
a2=< 0.000 5.972 0.000 >
a3=< 0.000 0.000 5.972 >
reciprocal: b1=< 1.052 0.000 -0.000 >
b2=< -0.000 1.052 -0.000 >
b3=< 0.000 0.000 1.052 >
lattice: a= 5.972 b= 5.972 c= 5.972
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 212.9
density cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task)
wavefnc cutoff= 35.427 fft= 16x 16x 16( 1052 waves 1052 per task)
Ewald summation: cut radius= 1.90 and 8
Madelung Wigner-Seitz= 1.76011888 (alpha= 2.83729748 rs= 3.70444413)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-08 (energy) 0.100E-08 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Thu Oct 3 16:58:54 2019 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2020460841E+02 -0.37164E-09 0.13892E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Oct 3 16:58:54 2019 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2020460841E+02 ( -0.10102E+02/ion)
total orbital energy: 0.5093526999E+01 ( 0.84892E+00/electron)
hartree energy : 0.2902689593E+00 ( 0.48378E-01/electron)
exc-corr energy : -0.9445045626E+01 ( -0.15742E+01/electron)
ion-ion energy : -0.2193948849E+02 ( -0.10970E+02/ion)
kinetic (planewave) : 0.1441573280E+02 ( 0.24026E+01/electron)
V_local (planewave) : 0.1156119613E+02 ( 0.19269E+01/electron)
V_nl (planewave) : -0.1508727219E+02 ( -0.25145E+01/electron)
V_Coul (planewave) : 0.5805379185E+00 ( 0.96756E-01/electron)
V_xc. (planewave) : -0.6376667662E+01 ( -0.10628E+01/electron)
Virial Coefficient : -0.6466688811E+00
orbital energies:
0.5414223E+00 ( 14.733eV)
0.5414201E+00 ( 14.733eV)
0.5414174E+00 ( 14.733eV)
0.3596809E+00 ( 9.787eV)
0.3596804E+00 ( 9.787eV)
0.2031424E+00 ( 5.528eV)
Total PSPW energy : -0.2020460841E+02
=== Spin Contamination ===
<Sexact^2> = 0.0000000000000000
<S^2> = 0.0000000000000000
== Center of Charge ==
spin up ( 0.0106, 0.0203, 0.0283 )
spin down ( 0.0106, 0.0203, 0.0283 )
total ( 0.0106, 0.0203, 0.0283 )
ionic ( -1.3984, -1.3039, -1.2094 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -16.9083, -15.8910, -14.8528 ) au
|mu| = 27.5503 au, 70.0218 Debye
Translation force removed: ( -0.00002 0.00000 0.00002)
============= Ion Gradients =================
Ion Forces:
1 W ( -0.000001 0.000005 0.000014 )
2 W ( 0.000001 -0.000005 -0.000014 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.216488E-04
|F|/nion = 0.108244E-04
max|Fatom|= 0.153080E-04 ( 0.001eV/Angstrom)
======================
= Stress calculation =
======================
============= total gradient ==============
S = ( 0.12513 0.00001 -0.00003 )
( 0.00001 0.12513 -0.00001 )
( -0.00003 -0.00001 0.12513 )
===================================================
|S| = 0.21673E+00
pressure = 0.125E+00 au
= 0.368E+02 Mbar
= 0.368E+04 GPa
= 0.363E+08 atm
dE/da = 0.12513
dE/db = 0.12513
dE/dc = 0.12513
dE/dalpha = 0.00006
dE/dbeta = 0.00020
dE/dgamma = -0.00008
*************************************************************
** **
** PSPW Mulliken analysis **
** **
** Population analysis algorithm devloped by Ryoichi Kawai **
** **
** Thu Oct 3 16:58 **
** **
*************************************************************
== XYZ OUTPUT ==
2
W 0.049997 0.099994 0.149993
W -1.529995 -1.479995 -1.429991
== Atomic Orbital Expansion ==
W nodamping
=====================================================
| POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS |
=====================================================
== Using pseudoatomic orbital expansion ==
------------------------------------------------------------------------------
*** ORBITAL= 1*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 0.00000
px pz py
1 W 1 0.00000 0.00000 0.00000 0.00000
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.50000 -0.00001 -0.03953 0.00002 0.50309 0.49532
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000
s
2 W 0 0.00000 0.00000
px pz py
2 W 1 0.00000 -0.00000 -0.00000 -0.00000
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.50000 -0.00001 -0.03953 0.00002 0.50309 0.49532
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 1.0000 0.0000
------------------------------------------------------------------------------
*** ORBITAL= 2*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 -0.00000
px pz py
1 W 1 0.00000 0.00000 0.00000 0.00000
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.50000 0.00004 0.62658 0.00003 -0.20360 0.25680
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000
s
2 W 0 0.00000 -0.00000
px pz py
2 W 1 0.00000 -0.00000 -0.00000 -0.00000
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.50000 0.00004 0.62658 0.00003 -0.20360 0.25680
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 1.0000 0.0000
------------------------------------------------------------------------------
*** ORBITAL= 3*** SPIN=BOTH SUM= 0.12471E+01 E= 0.54142E+00 ( 14.733eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 0.00001
px pz py
1 W 1 0.00000 0.00000 -0.00000 -0.00000
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.50000 -0.00001 -0.32532 -0.00000 -0.45327 0.43441
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
s
2 W 0 0.00000 0.00001
px pz py
2 W 1 0.00000 -0.00000 0.00000 0.00000
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.50000 -0.00001 -0.32532 -0.00000 -0.45327 0.43441
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 1.0000 0.0000
------------------------------------------------------------------------------
*** ORBITAL= 4*** SPIN=BOTH SUM= 0.14785E+01 E= 0.35968E+00 ( 9.787eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 -0.00000
px pz py
1 W 1 0.00000 -0.00000 0.00001 -0.00000
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.48310 0.33381 0.00000 -0.60965 0.00000 0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.01690 0.13001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
s
2 W 0 0.00000 0.00000
px pz py
2 W 1 0.00000 -0.00000 0.00001 -0.00000
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.48310 -0.33381 -0.00000 0.60965 -0.00000 -0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.01690 -0.13001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 0.9662 0.0338
------------------------------------------------------------------------------
*** ORBITAL= 5*** SPIN=BOTH SUM= 0.14407E+01 E= 0.35968E+00 ( 9.787eV)
NO ATOM L POPULATION
s
1 W 0 0.00000 -0.00000
px pz py
1 W 1 0.00000 -0.00000 -0.00000 0.00001
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.49580 0.61761 -0.00000 0.33817 0.00000 -0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00420 0.06484 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
s
2 W 0 0.00000 0.00000
px pz py
2 W 1 0.00000 -0.00000 -0.00000 0.00001
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.49580 -0.61761 0.00000 -0.33817 -0.00000 0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00420 -0.06484 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.0000 0.0000 0.9916 0.0084
------------------------------------------------------------------------------
*** ORBITAL= 6*** SPIN=BOTH SUM= 0.19540E+01 E= 0.20314E+00 ( 5.528eV)
NO ATOM L POPULATION
s
1 W 0 0.49974 -0.70692
px pz py
1 W 1 0.00000 0.00000 -0.00000 0.00000
dx2-y2 dzx d3z2-1 dyz dxy
1 W 2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
1 W 3 0.00026 0.01609 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
s
2 W 0 0.49974 -0.70692
px pz py
2 W 1 0.00000 -0.00000 0.00000 -0.00000
dx2-y2 dzx d3z2-1 dyz dxy
2 W 2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
fx(x2-3y2) fz(5z2-1) fx(5z2-1) fz(5z2-3) fy(5z2-1) fxyz fy(3x2-y2)
2 W 3 0.00026 0.01609 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
=== DISTRIBUTION ===
1(W ) 0.5000 2(W ) 0.5000
== ANGULAR MOMENTUM POPULATIONS ===
s p d f
0.9995 0.0000 0.0000 0.0005
========================================
| POPULATION ANALYSIS ON EACH ATOM |
========================================
NO ATOM SPIN TOTAL s p d f
1 W UP 3.00000 0.49974 0.00000 2.47889 0.02137
1 W DOWN 3.00000 0.49974 0.00000 2.47889 0.02137
2 W UP 3.00000 0.49974 0.00000 2.47889 0.02137
2 W DOWN 3.00000 0.49974 0.00000 2.47889 0.02137
=== TOTAL ANGULAR MOMENTUM POPULATION ===
SPIN s p d f
UP 16.66% 0.00% 82.63% 0.71%
UP 16.66% 0.00% 82.63% 0.71%
TOTAL 16.66% 0.00% 82.63% 0.71%
*************************************************************
** **
** PSPW Atomic Point Charge (APC) Analysis **
** **
** Point charge analysis based on paper by P.E. Blochl **
** (J. Chem. Phys. vol 103, page 7422, 1995) **
** **
*************************************************************
pspw_APC data structure
-----------------------
nga, ngs: 3 6
Gc : 2.5000000000000000
APC gamma: 1 0.59999999999999998
APC gamma: 2 0.90000000000000002
APC gamma: 3 1.3500000000000001
charge analysis on each atom
----------------------------
no atom Qelc Qion Qtotal
-- ---- ------- ------- -------
1 W -6.000 6.000 -0.000
2 W -6.000 6.000 0.000
Total Q -12.000 12.000 -0.000
gaussian coefficients of model density
--------------------------------------
no atom g=0.000 g=0.600 g=0.900 g=1.350
-- ---- ------- ------- ------- -------
1 W 6.000 -7.235 17.654 -16.419
2 W 6.000 -7.234 17.651 -16.418
=== Electric Field at Atoms ===
1 W Atomic Electric Field =( -0.00002 0.00000 0.00001 )
(ion) =( 0.00000 0.00000 0.00000 )
(electronic) =( -0.00002 -0.00000 0.00001 )
2 W Atomic Electric Field =( -0.00002 0.00000 0.00002 )
(ion) =( -0.00000 -0.00000 -0.00000 )
(electronic) =( -0.00002 0.00000 0.00002 )
output psi filename:./nwchem_lammps.movecs
== Timing ==
cputime in seconds
prologue : 0.991130E-01
main loop : 0.101190E+00
epilogue : 0.203540E-01
total : 0.220657E+00
cputime/step: 0.252975E-01 ( 4 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.222262E+00 0.555655E-01 100.0 %
i/o time : 0.847340E-02 0.211835E-02 3.8 %
FFTs : 0.576015E-02 0.144004E-02 2.6 %
dot products : 0.157053E-02 0.392634E-03 0.7 %
geodesic : 0.203228E-02 0.508070E-03 0.9 %
ffm_dgemm : 0.641376E-04 0.160344E-04 0.0 %
fmf_dgemm : 0.202988E-02 0.507471E-03 0.9 %
mmm_dgemm : 0.286302E-05 0.715756E-06 0.0 %
m_diagonalize : 0.101088E-03 0.252721E-04 0.0 %
exchange correlation : 0.287819E-02 0.719547E-03 1.3 %
local pseudopotentials : 0.346661E-03 0.866652E-04 0.2 %
non-local pseudopotentials : 0.268912E-02 0.672280E-03 1.2 %
hartree potentials : 0.163791E-03 0.409476E-04 0.1 %
ion-ion interaction : 0.699389E-01 0.174847E-01 31.5 %
structure factors : 0.889608E-02 0.222402E-02 4.0 %
phase factors : 0.102510E-04 0.256275E-05 0.0 %
masking and packing : 0.839656E-02 0.209914E-02 3.8 %
queue fft : 0.418949E-02 0.104737E-02 1.9 %
queue fft (serial) : 0.264608E-02 0.661519E-03 1.2 %
queue fft (message passing): 0.136477E-02 0.341193E-03 0.6 %
non-local psp FFM : 0.391964E-03 0.979910E-04 0.2 %
non-local psp FMF : 0.407219E-03 0.101805E-03 0.2 %
non-local psp FFM A : 0.144235E-03 0.360588E-04 0.1 %
non-local psp FFM B : 0.216961E-03 0.542402E-04 0.1 %
>>> JOB COMPLETED AT Thu Oct 3 16:58:54 2019 <<<
Task times cpu: 0.2s wall: 0.2s
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 294 17
current total bytes 0 0
maximum total bytes 4879496 351944
maximum total K-bytes 4880 352
maximum total M-bytes 5 1
NWChem Input Module
-------------------
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: 0.2s wall: 0.3s