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=81127
bylaska@archive.emsl.pnl.gov:chemdb2/32/1/nwchemarrows-2025-5-13-20-4-189827.out-835971-2025-5-14-5:38:57
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189827/nwchemarrows-2025-5-13-20-4-189827.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189827
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189827
######################### START NWCHEM INPUT DECK - NWJOB 189827 ########################
#
# NWChemJobId: 682297995ce1fd87a5bed762
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon May 12 17:51:19 2025
# - adding tag osmiles:N#N:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 189827
# - mformula = N2
# - name = [N][N]
# - smiles = N#N
# - csmiles = N#N
# - InChI = InChI=1S/N2/c1-2
# - InChIKey = IJGRMHOSHXDMSA-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = lda
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = lda
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# ________________________
#
#
#
# N ________________________ N
#
#
#
#
# ________________________
#
#
#
#
#
title "swnc: ovb theory=pspw xc=lda formula=N2 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:N#N:osmiles
echo
start pspw-lda-189827
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
N -0.545663 0.000000 0.000000
N 0.545663 0.000000 0.000000
end
nwpw
cutoff 50.0
mult 1
xc vosko
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
fcc 38.0
end
end
driver; default; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-lda-189827.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 189827 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-2
program = /opt/nwchem/bin/nwchem
date = Wed May 14 11:26:37 2025
compiled = Sun_Nov_10_03:49:04_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1272-g9efeb923bd
ga revision = v5.8.2-185-g339b4f1e
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-189827/nwchemarrows-2025-5-13-20-4-189827.nw
prefix = pspw-lda-189827.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.db
status = startup
nproc = 120
time left = -1s
Memory information
------------------
heap = 96847638 doubles = 738.9 Mbytes
stack = 96847639 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036788 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189827
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189827
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=lda formula=N2 charge=0 mult=1
-------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -0.54566300 0.00000000 0.00000000
2 N 7.0000 0.54566300 0.00000000 0.00000000
Atomic Mass
-----------
N 14.003070
Effective nuclear repulsion energy (a.u.) 23.7597978981
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.09133
XYZ format geometry
-------------------
2
geometry
N -0.54566300 0.00000000 0.00000000
N 0.54566300 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 N | 2.06231 | 1.09133
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=lda formula=N2 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -0.54566300 0.00000000 0.00000000
2 N 7.0000 0.54566300 0.00000000 0.00000000
Atomic Mass
-----------
N 14.003070
Effective nuclear repulsion energy (a.u.) 23.7597978981
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 Wed May 14 11:26:38 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
library name resolved from: environment
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for N
Generated formatted_filename: /anfhome/eric.bylaska/Work/SNWC/arrows-189827/N.vpp
random planewave guess, initial psi:pspw-lda-189827.movecs
- spin, nalpha, nbeta: 1 5 0
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
- exact norm=0.500000E+01 norm=0.354767E+01 corrected norm=0.500000E+01 (error=0.145233E+01)
number of processors used: 120
processor grid : 30 x 4
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 2 per task) down= 5 ( 2 per task) (Fourier space)
number of orbitals : spin up= 5 ( 2 per task) down= 5 ( 2 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 1163 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 480 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:26:41 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1807199711E+02 -0.26383E+00 0.21501E+01
- 10 steepest descent iterations performed
20 -0.1912800332E+02 -0.99570E-01 0.91275E-01
- 10 steepest descent iterations performed
30 -0.1934835511E+02 -0.23876E-03 0.87149E-02
40 -0.1934868770E+02 -0.49179E-06 0.12122E-04
50 -0.1934868818E+02 -0.69131E-07 0.37713E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:26:42 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1934868818E+02 ( -0.96743E+01/ion)
total orbital energy: -0.5617571474E+01 ( -0.11235E+01/electron)
hartree energy : 0.2730994933E+02 ( 0.54620E+01/electron)
exc-corr energy : -0.4705527328E+01 ( -0.94111E+00/electron)
ion-ion energy : 0.1212234587E+02 ( 0.60612E+01/ion)
kinetic (planewave) : 0.1197059057E+02 ( 0.23941E+01/electron)
V_local (planewave) : -0.6706316566E+02 ( -0.13413E+02/electron)
V_nl (planewave) : 0.1017119047E+01 ( 0.20342E+00/electron)
V_Coul (planewave) : 0.5461989865E+02 ( 0.10924E+02/electron)
V_xc. (planewave) : -0.6162014083E+01 ( -0.12324E+01/electron)
Virial Coefficient : -0.1469281064E+01
orbital energies:
-0.3595786E+00 ( -9.785eV)
-0.4218387E+00 ( -11.479eV)
-0.4247732E+00 ( -11.559eV)
-0.5242321E+00 ( -14.265eV)
-0.1078363E+01 ( -29.344eV)
Total PSPW energy : -0.1934868818E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, 0.0000, -0.0000 )
spin down ( -0.0000, 0.0000, -0.0000 )
total ( -0.0000, 0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0001, -0.0001, 0.0000 ) au
|mu| = 0.0001 au, 0.0003 Debye
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.246429E+01
main loop : 0.169994E+01
epilogue : 0.565396E-01
total : 0.422077E+01
cputime/step: 0.129767E-01 ( 131 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.442681E+01 0.337924E-01 100.0 %
i/o time : 0.217902E+01 0.166337E-01 49.2 %
FFTs : 0.478688E+00 0.365410E-02 10.8 %
dot products : 0.142107E+00 0.108479E-02 3.2 %
geodesic : 0.285749E+00 0.218129E-02 6.5 %
ffm_dgemm : 0.106714E+00 0.814610E-03 2.4 %
fmf_dgemm : 0.316179E+00 0.241358E-02 7.1 %
mmm_dgemm : 0.339967E-02 0.259517E-04 0.1 %
m_diagonalize : 0.433690E-01 0.331061E-03 1.0 %
exchange correlation : 0.239099E-01 0.182518E-03 0.5 %
local pseudopotentials : 0.263871E-03 0.201428E-05 0.0 %
non-local pseudopotentials : 0.317543E-01 0.242399E-03 0.7 %
structure factors : 0.849178E-03 0.648227E-05 0.0 %
phase factors : 0.634400E-05 0.484275E-07 0.0 %
masking and packing : 0.414745E-01 0.316599E-03 0.9 %
queue fft : 0.330910E+00 0.252603E-02 7.5 %
queue fft (serial) : 0.228807E-01 0.174662E-03 0.5 %
queue fft (message passing): 0.306859E+00 0.234243E-02 6.9 %
non-local psp FFM : 0.282673E-01 0.215781E-03 0.6 %
non-local psp FMF : 0.907858E-03 0.693021E-05 0.0 %
non-local psp FFM A : 0.583217E-03 0.445204E-05 0.0 %
non-local psp FFM B : 0.145791E-02 0.111291E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:26:43 2025 <<<
****************************************************
* *
* 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 Wed May 14 11:26:43 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /anfhome/eric.bylaska/Work/SNWC/arrows-189827/N.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-lda-189827.movecs
new_filename: pspw-lda-189827.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 1696 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 682 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:26:49 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1985057570E+02 -0.10243E-03 0.37320E-01
20 -0.1985073062E+02 -0.68647E-06 0.16482E-05
30 -0.1985073165E+02 -0.69424E-07 0.19531E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:26:51 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1985073165E+02 ( -0.99254E+01/ion)
total orbital energy: -0.5594414758E+01 ( -0.11189E+01/electron)
hartree energy : 0.2786656268E+02 ( 0.55733E+01/electron)
exc-corr energy : -0.4803720234E+01 ( -0.96074E+00/electron)
ion-ion energy : 0.1212234587E+02 ( 0.60612E+01/ion)
kinetic (planewave) : 0.1345968605E+02 ( 0.26919E+01/electron)
V_local (planewave) : -0.6870543355E+02 ( -0.13741E+02/electron)
V_nl (planewave) : 0.2098275382E+00 ( 0.41966E-01/electron)
V_Coul (planewave) : 0.5573312537E+02 ( 0.11147E+02/electron)
V_xc. (planewave) : -0.6291620160E+01 ( -0.12583E+01/electron)
Virial Coefficient : -0.1415642292E+01
orbital energies:
-0.3833046E+00 ( -10.430eV)
-0.4377933E+00 ( -11.913eV)
-0.4381613E+00 ( -11.923eV)
-0.4926826E+00 ( -13.407eV)
-0.1045266E+01 ( -28.443eV)
Total PSPW energy : -0.1985073165E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.652019E+01
main loop : 0.163660E+01
epilogue : 0.747379E-01
total : 0.823153E+01
cputime/step: 0.292250E-01 ( 56 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.828699E+01 0.147982E+00 100.0 %
i/o time : 0.742172E+00 0.132531E-01 9.0 %
FFTs : 0.432425E+00 0.772188E-02 5.2 %
dot products : 0.112322E+00 0.200576E-02 1.4 %
geodesic : 0.217558E+00 0.388496E-02 2.6 %
ffm_dgemm : 0.106716E+00 0.190564E-02 1.3 %
fmf_dgemm : 0.242205E+00 0.432509E-02 2.9 %
mmm_dgemm : 0.169318E-02 0.302353E-04 0.0 %
m_diagonalize : 0.144902E-02 0.258754E-04 0.0 %
exchange correlation : 0.148517E-01 0.265209E-03 0.2 %
local pseudopotentials : 0.248160E-03 0.443143E-05 0.0 %
non-local pseudopotentials : 0.198340E-01 0.354179E-03 0.2 %
structure factors : 0.548375E-03 0.979241E-05 0.0 %
phase factors : 0.797700E-05 0.142446E-06 0.0 %
masking and packing : 0.346997E+00 0.619637E-02 4.2 %
queue fft : 0.529112E+00 0.944843E-02 6.4 %
queue fft (serial) : 0.218435E-01 0.390062E-03 0.3 %
queue fft (message passing): 0.505940E+00 0.903464E-02 6.1 %
non-local psp FFM : 0.177441E-01 0.316860E-03 0.2 %
non-local psp FMF : 0.706226E-03 0.126112E-04 0.0 %
non-local psp FFM A : 0.485418E-03 0.866818E-05 0.0 %
non-local psp FFM B : 0.126305E-02 0.225545E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:26:51 2025 <<<
****************************************************
* *
* 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 Wed May 14 11:26:51 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /anfhome/eric.bylaska/Work/SNWC/arrows-189827/N.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-lda-189827.movecs
new_filename: pspw-lda-189827.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 3205 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 1251 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:26:59 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1986057093E+02 -0.21312E-06 0.65231E-04
20 -0.1986057127E+02 -0.78580E-07 0.19710E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:27:05 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1986057127E+02 ( -0.99303E+01/ion)
total orbital energy: -0.5593252251E+01 ( -0.11187E+01/electron)
hartree energy : 0.2787800037E+02 ( 0.55756E+01/electron)
exc-corr energy : -0.4805083306E+01 ( -0.96102E+00/electron)
ion-ion energy : 0.1212234587E+02 ( 0.60612E+01/ion)
kinetic (planewave) : 0.1349576756E+02 ( 0.26992E+01/electron)
V_local (planewave) : -0.6873772921E+02 ( -0.13748E+02/electron)
V_nl (planewave) : 0.1861274380E+00 ( 0.37225E-01/electron)
V_Coul (planewave) : 0.5575600075E+02 ( 0.11151E+02/electron)
V_xc. (planewave) : -0.6293418792E+01 ( -0.12587E+01/electron)
Virial Coefficient : -0.1414444916E+01
orbital energies:
-0.3834812E+00 ( -10.435eV)
-0.4382411E+00 ( -11.925eV)
-0.4382610E+00 ( -11.926eV)
-0.4921152E+00 ( -13.391eV)
-0.1044528E+01 ( -28.423eV)
Total PSPW energy : -0.1986057127E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.762061E+01
main loop : 0.608022E+01
epilogue : 0.134649E+00
total : 0.138355E+02
cputime/step: 0.196136E+00 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.138916E+02 0.448117E+00 100.0 %
i/o time : 0.876095E+00 0.282611E-01 6.3 %
FFTs : 0.387692E+00 0.125062E-01 2.8 %
dot products : 0.303639E+00 0.979482E-02 2.2 %
geodesic : 0.214368E+00 0.691511E-02 1.5 %
ffm_dgemm : 0.569971E-01 0.183862E-02 0.4 %
fmf_dgemm : 0.201963E+00 0.651493E-02 1.5 %
mmm_dgemm : 0.100943E-02 0.325622E-04 0.0 %
m_diagonalize : 0.784484E-03 0.253059E-04 0.0 %
exchange correlation : 0.157073E-01 0.506686E-03 0.1 %
local pseudopotentials : 0.503958E-03 0.162567E-04 0.0 %
non-local pseudopotentials : 0.219773E-01 0.708945E-03 0.2 %
structure factors : 0.548300E-03 0.176871E-04 0.0 %
phase factors : 0.107220E-04 0.345871E-06 0.0 %
masking and packing : 0.752488E+00 0.242738E-01 5.4 %
queue fft : 0.476772E+01 0.153797E+00 34.3 %
queue fft (serial) : 0.242655E-01 0.782758E-03 0.2 %
queue fft (message passing): 0.474212E+01 0.152971E+00 34.1 %
non-local psp FFM : 0.201419E-01 0.649740E-03 0.1 %
non-local psp FMF : 0.750209E-03 0.242003E-04 0.0 %
non-local psp FFM A : 0.451906E-03 0.145776E-04 0.0 %
non-local psp FFM B : 0.123472E-02 0.398298E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:27:05 2025 <<<
****************************************************
* *
* 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 Wed May 14 11:27:05 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /anfhome/eric.bylaska/Work/SNWC/arrows-189827/N.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-lda-189827.movecs
new_filename: pspw-lda-189827.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:27:13 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987084499E+02 -0.13850E-06 0.13554E-03
20 -0.1987084515E+02 -0.59429E-07 0.39835E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:27:22 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987084515E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5594775433E+01 ( -0.11190E+01/electron)
hartree energy : 0.2788757111E+02 ( 0.55775E+01/electron)
exc-corr energy : -0.4807638092E+01 ( -0.96153E+00/electron)
ion-ion energy : 0.1212234587E+02 ( 0.60612E+01/ion)
kinetic (planewave) : 0.1352462703E+02 ( 0.27049E+01/electron)
V_local (planewave) : -0.6876665244E+02 ( -0.13753E+02/electron)
V_nl (planewave) : 0.1689013754E+00 ( 0.33780E-01/electron)
V_Coul (planewave) : 0.5577514222E+02 ( 0.11155E+02/electron)
V_xc. (planewave) : -0.6296793618E+01 ( -0.12594E+01/electron)
Virial Coefficient : -0.1413673177E+01
orbital energies:
-0.3838407E+00 ( -10.445eV)
-0.4387402E+00 ( -11.939eV)
-0.4387470E+00 ( -11.939eV)
-0.4918129E+00 ( -13.383eV)
-0.1044247E+01 ( -28.416eV)
Total PSPW energy : -0.1987084515E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 N ( 0.009770 0.000112 0.000112 )
2 N ( -0.009770 -0.000112 -0.000112 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.138180E-01
|F|/nion = 0.690902E-02
max|Fatom|= 0.977083E-02 ( 0.502eV/Angstrom)
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.855003E+01
main loop : 0.842059E+01
epilogue : 0.158623E+00
total : 0.171292E+02
cputime/step: 0.280686E+00 ( 30 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.171845E+02 0.572818E+00 100.0 %
i/o time : 0.984184E+00 0.328061E-01 5.7 %
FFTs : 0.597654E+00 0.199218E-01 3.5 %
dot products : 0.447398E+00 0.149133E-01 2.6 %
geodesic : 0.209443E+00 0.698144E-02 1.2 %
ffm_dgemm : 0.902486E-01 0.300829E-02 0.5 %
fmf_dgemm : 0.247598E+00 0.825327E-02 1.4 %
mmm_dgemm : 0.103099E-02 0.343664E-04 0.0 %
m_diagonalize : 0.726386E-03 0.242129E-04 0.0 %
exchange correlation : 0.211202E-01 0.704007E-03 0.1 %
local pseudopotentials : 0.187503E-02 0.625010E-04 0.0 %
non-local pseudopotentials : 0.333978E-01 0.111326E-02 0.2 %
structure factors : 0.809781E-03 0.269927E-04 0.0 %
phase factors : 0.855700E-05 0.285233E-06 0.0 %
masking and packing : 0.826775E+00 0.275592E-01 4.8 %
queue fft : 0.653535E+01 0.217845E+00 38.0 %
queue fft (serial) : 0.317252E-01 0.105751E-02 0.2 %
queue fft (message passing): 0.650190E+01 0.216730E+00 37.8 %
non-local psp FFM : 0.302264E-01 0.100755E-02 0.2 %
non-local psp FMF : 0.103569E-02 0.345231E-04 0.0 %
non-local psp FFM A : 0.822262E-03 0.274087E-04 0.0 %
non-local psp FFM B : 0.174810E-02 0.582700E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:27:22 2025 <<<
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -19.87084515 0.0D+00 0.00977 0.00977 0.00000 0.00000 45.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.09133 0.00977
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed May 14 11:27:22 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:27:31 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987081773E+02 -0.27140E-05 0.25622E-03
20 -0.1987082278E+02 -0.82830E-07 0.57122E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:27:32 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987082278E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5609304251E+01 ( -0.11219E+01/electron)
hartree energy : 0.2796420085E+02 ( 0.55928E+01/electron)
exc-corr energy : -0.4817102730E+01 ( -0.96342E+00/electron)
ion-ion energy : 0.1221049692E+02 ( 0.61052E+01/ion)
kinetic (planewave) : 0.1357250452E+02 ( 0.27145E+01/electron)
V_local (planewave) : -0.6895982777E+02 ( -0.13792E+02/electron)
V_nl (planewave) : 0.1589054292E+00 ( 0.31781E-01/electron)
V_Coul (planewave) : 0.5592840169E+02 ( 0.11186E+02/electron)
V_xc. (planewave) : -0.6309288130E+01 ( -0.12619E+01/electron)
Virial Coefficient : -0.1413284390E+01
orbital energies:
-0.3841810E+00 ( -10.454eV)
-0.4411014E+00 ( -12.003eV)
-0.4411083E+00 ( -12.003eV)
-0.4897852E+00 ( -13.328eV)
-0.1048476E+01 ( -28.531eV)
Total PSPW energy : -0.1987082278E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.820227E+01
main loop : 0.151100E+01
epilogue : 0.143917E+00
total : 0.985718E+01
cputime/step: 0.351395E-01 ( 43 evalulations, 19 linesearches)
Time spent doing total step percent
total time : 0.991383E+01 0.230554E+00 100.0 %
i/o time : 0.764134E+00 0.177706E-01 7.7 %
FFTs : 0.795910E+00 0.185095E-01 8.0 %
dot products : 0.643390E-01 0.149625E-02 0.6 %
geodesic : 0.194199E+00 0.451626E-02 2.0 %
ffm_dgemm : 0.380603E-01 0.885124E-03 0.4 %
fmf_dgemm : 0.156516E+00 0.363992E-02 1.6 %
mmm_dgemm : 0.154066E-02 0.358293E-04 0.0 %
m_diagonalize : 0.111956E-02 0.260363E-04 0.0 %
exchange correlation : 0.302881E-01 0.704374E-03 0.3 %
local pseudopotentials : 0.570851E-03 0.132756E-04 0.0 %
non-local pseudopotentials : 0.469311E-01 0.109142E-02 0.5 %
structure factors : 0.112266E-02 0.261083E-04 0.0 %
phase factors : 0.100700E-04 0.234186E-06 0.0 %
masking and packing : 0.651553E-01 0.151524E-02 0.7 %
queue fft : 0.278170E+00 0.646907E-02 2.8 %
queue fft (serial) : 0.457936E-01 0.106497E-02 0.5 %
queue fft (message passing): 0.230000E+00 0.534884E-02 2.3 %
non-local psp FFM : 0.435421E-01 0.101261E-02 0.4 %
non-local psp FMF : 0.146682E-02 0.341120E-04 0.0 %
non-local psp FFM A : 0.104182E-02 0.242285E-04 0.0 %
non-local psp FFM B : 0.248137E-02 0.577062E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:27:32 2025 <<<
Line search:
step= 1.00 grad=-1.5D-04 hess= 1.7D-04 energy= -19.870823 mode=bracket
new step= 0.43 predicted energy= -19.870877
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -0.54395591 0.00000000 0.00000000
2 N 7.0000 0.54395591 0.00000000 0.00000000
Atomic Mass
-----------
N 14.003070
Effective nuclear repulsion energy (a.u.) 23.8343627962
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 Wed May 14 11:27:33 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:27:41 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987087563E+02 -0.83002E-06 0.82364E-04
20 -0.1987087689E+02 -0.88245E-07 0.14985E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:27:42 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987087689E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5600571082E+01 ( -0.11201E+01/electron)
hartree energy : 0.2792117891E+02 ( 0.55842E+01/electron)
exc-corr energy : -0.4811789832E+01 ( -0.96236E+00/electron)
ion-ion energy : 0.1216038918E+02 ( 0.60802E+01/ion)
kinetic (planewave) : 0.1354572328E+02 ( 0.27091E+01/electron)
V_local (planewave) : -0.6885063480E+02 ( -0.13770E+02/electron)
V_nl (planewave) : 0.1642563665E+00 ( 0.32851E-01/electron)
V_Coul (planewave) : 0.5584235783E+02 ( 0.11168E+02/electron)
V_xc. (planewave) : -0.6302273755E+01 ( -0.12605E+01/electron)
Virial Coefficient : -0.1413456776E+01
orbital energies:
-0.3839492E+00 ( -10.448eV)
-0.4397090E+00 ( -11.965eV)
-0.4397159E+00 ( -11.965eV)
-0.4909006E+00 ( -13.358eV)
-0.1046011E+01 ( -28.464eV)
Total PSPW energy : -0.1987087689E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 N ( 0.000124 0.000017 0.000017 )
2 N ( -0.000124 -0.000017 -0.000017 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.178553E-03
|F|/nion = 0.892764E-04
max|Fatom|= 0.126256E-03 ( 0.006eV/Angstrom)
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.805384E+01
main loop : 0.122859E+01
epilogue : 0.140185E+00
total : 0.942261E+01
cputime/step: 0.351025E-01 ( 35 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.947937E+01 0.270839E+00 100.0 %
i/o time : 0.649171E+00 0.185477E-01 6.8 %
FFTs : 0.641968E+00 0.183420E-01 6.8 %
dot products : 0.508008E-01 0.145145E-02 0.5 %
geodesic : 0.153579E+00 0.438798E-02 1.6 %
ffm_dgemm : 0.299821E-01 0.856632E-03 0.3 %
fmf_dgemm : 0.123578E+00 0.353081E-02 1.3 %
mmm_dgemm : 0.125094E-02 0.357412E-04 0.0 %
m_diagonalize : 0.864615E-03 0.247033E-04 0.0 %
exchange correlation : 0.247288E-01 0.706537E-03 0.3 %
local pseudopotentials : 0.179348E-02 0.512423E-04 0.0 %
non-local pseudopotentials : 0.359110E-01 0.102603E-02 0.4 %
structure factors : 0.941402E-03 0.268972E-04 0.0 %
phase factors : 0.107920E-04 0.308343E-06 0.0 %
masking and packing : 0.520375E-01 0.148679E-02 0.5 %
queue fft : 0.226987E+00 0.648535E-02 2.4 %
queue fft (serial) : 0.375884E-01 0.107396E-02 0.4 %
queue fft (message passing): 0.187470E+00 0.535629E-02 2.0 %
non-local psp FFM : 0.323423E-01 0.924066E-03 0.3 %
non-local psp FMF : 0.120039E-02 0.342969E-04 0.0 %
non-local psp FFM A : 0.107905E-02 0.308300E-04 0.0 %
non-local psp FFM B : 0.203432E-02 0.581235E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:27:42 2025 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -19.87087689 -3.2D-05 0.00012 0.00012 0.00186 0.00323 65.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.08791 0.00012
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed May 14 11:27:42 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:27:50 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987087690E+02 -0.61974E-07 0.69420E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:27:50 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987087690E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5601013345E+01 ( -0.11202E+01/electron)
hartree energy : 0.2792122864E+02 ( 0.55842E+01/electron)
exc-corr energy : -0.4811794628E+01 ( -0.96236E+00/electron)
ion-ion energy : 0.1216087962E+02 ( 0.60804E+01/ion)
kinetic (planewave) : 0.1354574201E+02 ( 0.27091E+01/electron)
V_local (planewave) : -0.6885113467E+02 ( -0.13770E+02/electron)
V_nl (planewave) : 0.1642021239E+00 ( 0.32840E-01/electron)
V_Coul (planewave) : 0.5584245729E+02 ( 0.11168E+02/electron)
V_xc. (planewave) : -0.6302280102E+01 ( -0.12605E+01/electron)
Virial Coefficient : -0.1413488854E+01
orbital energies:
-0.3839694E+00 ( -10.448eV)
-0.4397619E+00 ( -11.967eV)
-0.4397688E+00 ( -11.967eV)
-0.4909011E+00 ( -13.358eV)
-0.1046105E+01 ( -28.466eV)
Total PSPW energy : -0.1987087690E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.784804E+01
main loop : 0.195478E+00
epilogue : 0.137867E+00
total : 0.818138E+01
cputime/step: 0.390955E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.823734E+01 0.164747E+01 100.0 %
i/o time : 0.478657E+00 0.957315E-01 5.8 %
FFTs : 0.994845E-01 0.198969E-01 1.2 %
dot products : 0.800143E-02 0.160029E-02 0.1 %
geodesic : 0.977821E-02 0.195564E-02 0.1 %
ffm_dgemm : 0.204340E-02 0.408680E-03 0.0 %
fmf_dgemm : 0.893912E-02 0.178782E-02 0.1 %
mmm_dgemm : 0.106658E-03 0.213316E-04 0.0 %
m_diagonalize : 0.122026E-03 0.244052E-04 0.0 %
exchange correlation : 0.354839E-02 0.709677E-03 0.0 %
local pseudopotentials : 0.570755E-03 0.114151E-03 0.0 %
non-local pseudopotentials : 0.628789E-02 0.125758E-02 0.1 %
structure factors : 0.167153E-03 0.334306E-04 0.0 %
phase factors : 0.940900E-05 0.188180E-05 0.0 %
masking and packing : 0.717451E-02 0.143490E-02 0.1 %
queue fft : 0.327750E-01 0.655500E-02 0.4 %
queue fft (serial) : 0.528574E-02 0.105715E-02 0.1 %
queue fft (message passing): 0.272119E-01 0.544239E-02 0.3 %
non-local psp FFM : 0.587782E-02 0.117556E-02 0.1 %
non-local psp FMF : 0.171291E-03 0.342582E-04 0.0 %
non-local psp FFM A : 0.116095E-03 0.232190E-04 0.0 %
non-local psp FFM B : 0.284430E-03 0.568860E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:27:50 2025 <<<
Line search:
step= 1.00 grad=-1.0D-08 hess= 5.0D-09 energy= -19.870877 mode=accept
new step= 1.00 predicted energy= -19.870877
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -0.54393398 0.00000000 0.00000000
2 N 7.0000 0.54393398 0.00000000 0.00000000
Atomic Mass
-----------
N 14.003070
Effective nuclear repulsion energy (a.u.) 23.8353240529
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 Wed May 14 11:27:51 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:27:59 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987087693E+02 -0.29831E-07 0.11885E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:27:59 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987087693E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5600984828E+01 ( -0.11202E+01/electron)
hartree energy : 0.2792125815E+02 ( 0.55843E+01/electron)
exc-corr energy : -0.4811797581E+01 ( -0.96236E+00/electron)
ion-ion energy : 0.1216087962E+02 ( 0.60804E+01/ion)
kinetic (planewave) : 0.1354575056E+02 ( 0.27092E+01/electron)
V_local (planewave) : -0.6885117818E+02 ( -0.13770E+02/electron)
V_nl (planewave) : 0.1642105080E+00 ( 0.32842E-01/electron)
V_Coul (planewave) : 0.5584251629E+02 ( 0.11169E+02/electron)
V_xc. (planewave) : -0.6302284011E+01 ( -0.12605E+01/electron)
Virial Coefficient : -0.1413486488E+01
orbital energies:
-0.3839687E+00 ( -10.448eV)
-0.4397586E+00 ( -11.967eV)
-0.4397656E+00 ( -11.967eV)
-0.4909013E+00 ( -13.358eV)
-0.1046098E+01 ( -28.466eV)
Total PSPW energy : -0.1987087693E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 N ( -0.000874 0.000017 0.000017 )
2 N ( 0.000874 -0.000017 -0.000017 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.123692E-02
|F|/nion = 0.618458E-03
max|Fatom|= 0.874632E-03 ( 0.045eV/Angstrom)
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.795525E+01
main loop : 0.205518E+00
epilogue : 0.138805E+00
total : 0.829958E+01
cputime/step: 0.411037E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.835489E+01 0.167098E+01 100.0 %
i/o time : 0.533488E+00 0.106698E+00 6.4 %
FFTs : 0.992726E-01 0.198545E-01 1.2 %
dot products : 0.792168E-02 0.158434E-02 0.1 %
geodesic : 0.948952E-02 0.189790E-02 0.1 %
ffm_dgemm : 0.197454E-02 0.394907E-03 0.0 %
fmf_dgemm : 0.888396E-02 0.177679E-02 0.1 %
mmm_dgemm : 0.898750E-04 0.179750E-04 0.0 %
m_diagonalize : 0.121398E-03 0.242796E-04 0.0 %
exchange correlation : 0.353309E-02 0.706618E-03 0.0 %
local pseudopotentials : 0.186626E-02 0.373251E-03 0.0 %
non-local pseudopotentials : 0.585366E-02 0.117073E-02 0.1 %
structure factors : 0.214027E-03 0.428054E-04 0.0 %
phase factors : 0.937700E-05 0.187540E-05 0.0 %
masking and packing : 0.798688E-02 0.159738E-02 0.1 %
queue fft : 0.330569E-01 0.661138E-02 0.4 %
queue fft (serial) : 0.533304E-02 0.106661E-02 0.1 %
queue fft (message passing): 0.274401E-01 0.548802E-02 0.3 %
non-local psp FFM : 0.464957E-02 0.929913E-03 0.1 %
non-local psp FMF : 0.178241E-03 0.356482E-04 0.0 %
non-local psp FFM A : 0.167388E-03 0.334776E-04 0.0 %
non-local psp FFM B : 0.298793E-03 0.597586E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:27:59 2025 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -19.87087693 -3.5D-08 0.00087 0.00087 0.00002 0.00004 82.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.08787 -0.00087
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed May 14 11:27:59 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:28:07 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987087696E+02 -0.17057E-07 0.98916E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:28:07 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987087696E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5600570778E+01 ( -0.11201E+01/electron)
hartree energy : 0.2792124206E+02 ( 0.55842E+01/electron)
exc-corr energy : -0.4811795616E+01 ( -0.96236E+00/electron)
ion-ion energy : 0.1216045008E+02 ( 0.60802E+01/ion)
kinetic (planewave) : 0.1354573361E+02 ( 0.27091E+01/electron)
V_local (planewave) : -0.6885077916E+02 ( -0.13770E+02/electron)
V_nl (planewave) : 0.1642720749E+00 ( 0.32854E-01/electron)
V_Coul (planewave) : 0.5584248411E+02 ( 0.11168E+02/electron)
V_xc. (planewave) : -0.6302281420E+01 ( -0.12605E+01/electron)
Virial Coefficient : -0.1413456439E+01
orbital energies:
-0.3839508E+00 ( -10.448eV)
-0.4397092E+00 ( -11.965eV)
-0.4397161E+00 ( -11.965eV)
-0.4909017E+00 ( -13.358eV)
-0.1046008E+01 ( -28.464eV)
Total PSPW energy : -0.1987087696E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.790784E+01
main loop : 0.192953E+00
epilogue : 0.137776E+00
total : 0.823856E+01
cputime/step: 0.385906E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.829404E+01 0.165881E+01 100.0 %
i/o time : 0.471138E+00 0.942276E-01 5.7 %
FFTs : 0.993373E-01 0.198675E-01 1.2 %
dot products : 0.694951E-02 0.138990E-02 0.1 %
geodesic : 0.978172E-02 0.195634E-02 0.1 %
ffm_dgemm : 0.204903E-02 0.409806E-03 0.0 %
fmf_dgemm : 0.872928E-02 0.174586E-02 0.1 %
mmm_dgemm : 0.100093E-03 0.200186E-04 0.0 %
m_diagonalize : 0.149038E-03 0.298076E-04 0.0 %
exchange correlation : 0.354028E-02 0.708057E-03 0.0 %
local pseudopotentials : 0.509296E-03 0.101859E-03 0.0 %
non-local pseudopotentials : 0.513567E-02 0.102713E-02 0.1 %
structure factors : 0.161893E-03 0.323786E-04 0.0 %
phase factors : 0.101800E-04 0.203600E-05 0.0 %
masking and packing : 0.842474E-02 0.168495E-02 0.1 %
queue fft : 0.325523E-01 0.651047E-02 0.4 %
queue fft (serial) : 0.551979E-02 0.110396E-02 0.1 %
queue fft (message passing): 0.267047E-01 0.534094E-02 0.3 %
non-local psp FFM : 0.472544E-02 0.945088E-03 0.1 %
non-local psp FMF : 0.181892E-03 0.363784E-04 0.0 %
non-local psp FFM A : 0.101847E-03 0.203694E-04 0.0 %
non-local psp FFM B : 0.281445E-03 0.562890E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:28:07 2025 <<<
Line search:
step= 1.00 grad=-6.3D-08 hess= 3.4D-08 energy= -19.870877 mode=accept
new step= 1.00 predicted energy= -19.870877
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -0.54395319 0.00000000 0.00000000
2 N 7.0000 0.54395319 0.00000000 0.00000000
Atomic Mass
-----------
N 14.003070
Effective nuclear repulsion energy (a.u.) 23.8344821486
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 Wed May 14 11:28:08 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:28:15 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987087697E+02 -0.11498E-07 0.23402E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:28:16 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987087697E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5600582858E+01 ( -0.11201E+01/electron)
hartree energy : 0.2792122948E+02 ( 0.55842E+01/electron)
exc-corr energy : -0.4811794024E+01 ( -0.96236E+00/electron)
ion-ion energy : 0.1216045008E+02 ( 0.60802E+01/ion)
kinetic (planewave) : 0.1354572081E+02 ( 0.27091E+01/electron)
V_local (planewave) : -0.6885075901E+02 ( -0.13770E+02/electron)
V_nl (planewave) : 0.1642756989E+00 ( 0.32855E-01/electron)
V_Coul (planewave) : 0.5584245897E+02 ( 0.11168E+02/electron)
V_xc. (planewave) : -0.6302279323E+01 ( -0.12605E+01/electron)
Virial Coefficient : -0.1413457721E+01
orbital energies:
-0.3839515E+00 ( -10.448eV)
-0.4397104E+00 ( -11.965eV)
-0.4397173E+00 ( -11.965eV)
-0.4909021E+00 ( -13.358eV)
-0.1046010E+01 ( -28.464eV)
Total PSPW energy : -0.1987087697E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 N ( 0.000313 0.000016 0.000016 )
2 N ( -0.000313 -0.000016 -0.000016 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.443400E-03
|F|/nion = 0.221700E-03
max|Fatom|= 0.313531E-03 ( 0.016eV/Angstrom)
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.792722E+01
main loop : 0.203962E+00
epilogue : 0.139686E+00
total : 0.827087E+01
cputime/step: 0.407924E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.832786E+01 0.166557E+01 100.0 %
i/o time : 0.483593E+00 0.967186E-01 5.8 %
FFTs : 0.100204E+00 0.200409E-01 1.2 %
dot products : 0.888438E-02 0.177688E-02 0.1 %
geodesic : 0.948651E-02 0.189730E-02 0.1 %
ffm_dgemm : 0.199078E-02 0.398156E-03 0.0 %
fmf_dgemm : 0.839530E-02 0.167906E-02 0.1 %
mmm_dgemm : 0.882910E-04 0.176582E-04 0.0 %
m_diagonalize : 0.137279E-03 0.274558E-04 0.0 %
exchange correlation : 0.355037E-02 0.710075E-03 0.0 %
local pseudopotentials : 0.177908E-02 0.355815E-03 0.0 %
non-local pseudopotentials : 0.611068E-02 0.122214E-02 0.1 %
structure factors : 0.172938E-03 0.345876E-04 0.0 %
phase factors : 0.996000E-05 0.199200E-05 0.0 %
masking and packing : 0.840890E-02 0.168178E-02 0.1 %
queue fft : 0.323184E-01 0.646368E-02 0.4 %
queue fft (serial) : 0.532257E-02 0.106451E-02 0.1 %
queue fft (message passing): 0.267059E-01 0.534118E-02 0.3 %
non-local psp FFM : 0.492973E-02 0.985946E-03 0.1 %
non-local psp FMF : 0.171835E-03 0.343670E-04 0.0 %
non-local psp FFM A : 0.130505E-03 0.261010E-04 0.0 %
non-local psp FFM B : 0.286940E-03 0.573880E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:28:16 2025 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -19.87087697 -4.1D-08 0.00031 0.00031 0.00002 0.00004 99.5
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.08791 0.00031
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed May 14 11:28:16 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:28:24 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987087698E+02 -0.86104E-08 0.32316E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:28:24 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987087698E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5600695944E+01 ( -0.11201E+01/electron)
hartree energy : 0.2792122947E+02 ( 0.55842E+01/electron)
exc-corr energy : -0.4811793731E+01 ( -0.96236E+00/electron)
ion-ion energy : 0.1216056323E+02 ( 0.60803E+01/ion)
kinetic (planewave) : 0.1354571545E+02 ( 0.27091E+01/electron)
V_local (planewave) : -0.6885085674E+02 ( -0.13770E+02/electron)
V_nl (planewave) : 0.1642653373E+00 ( 0.32853E-01/electron)
V_Coul (planewave) : 0.5584245895E+02 ( 0.11168E+02/electron)
V_xc. (planewave) : -0.6302278943E+01 ( -0.12605E+01/electron)
Virial Coefficient : -0.1413466233E+01
orbital energies:
-0.3839567E+00 ( -10.448eV)
-0.4397237E+00 ( -11.966eV)
-0.4397306E+00 ( -11.966eV)
-0.4909024E+00 ( -13.358eV)
-0.1046034E+01 ( -28.464eV)
Total PSPW energy : -0.1987087698E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.808573E+01
main loop : 0.192392E+00
epilogue : 0.139721E+00
total : 0.841784E+01
cputime/step: 0.384783E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.847357E+01 0.169471E+01 100.0 %
i/o time : 0.620347E+00 0.124069E+00 7.3 %
FFTs : 0.994034E-01 0.198807E-01 1.2 %
dot products : 0.719115E-02 0.143823E-02 0.1 %
geodesic : 0.979656E-02 0.195931E-02 0.1 %
ffm_dgemm : 0.201480E-02 0.402959E-03 0.0 %
fmf_dgemm : 0.868187E-02 0.173637E-02 0.1 %
mmm_dgemm : 0.893560E-04 0.178712E-04 0.0 %
m_diagonalize : 0.115224E-03 0.230448E-04 0.0 %
exchange correlation : 0.354473E-02 0.708946E-03 0.0 %
local pseudopotentials : 0.593669E-03 0.118734E-03 0.0 %
non-local pseudopotentials : 0.538631E-02 0.107726E-02 0.1 %
structure factors : 0.174372E-03 0.348744E-04 0.0 %
phase factors : 0.938900E-05 0.187780E-05 0.0 %
masking and packing : 0.724364E-02 0.144873E-02 0.1 %
queue fft : 0.325500E-01 0.650999E-02 0.4 %
queue fft (serial) : 0.534614E-02 0.106923E-02 0.1 %
queue fft (message passing): 0.269297E-01 0.538594E-02 0.3 %
non-local psp FFM : 0.497978E-02 0.995957E-03 0.1 %
non-local psp FMF : 0.170904E-03 0.341808E-04 0.0 %
non-local psp FFM A : 0.105856E-03 0.211712E-04 0.0 %
non-local psp FFM B : 0.290759E-03 0.581518E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:28:24 2025 <<<
Line search:
step= 1.00 grad=-6.0D-09 hess=-5.0D-09 energy= -19.870877 mode=accept
new step= 1.00 predicted energy= -19.870877
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -0.54394813 0.00000000 0.00000000
2 N 7.0000 0.54394813 0.00000000 0.00000000
Atomic Mass
-----------
N 14.003070
Effective nuclear repulsion energy (a.u.) 23.8347039253
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 Wed May 14 11:28:25 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:28:33 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987087699E+02 -0.74211E-08 0.16246E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:28:33 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987087699E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5600696445E+01 ( -0.11201E+01/electron)
hartree energy : 0.2792122888E+02 ( 0.55842E+01/electron)
exc-corr energy : -0.4811793398E+01 ( -0.96236E+00/electron)
ion-ion energy : 0.1216056323E+02 ( 0.60803E+01/ion)
kinetic (planewave) : 0.1354570999E+02 ( 0.27091E+01/electron)
V_local (planewave) : -0.6885085566E+02 ( -0.13770E+02/electron)
V_nl (planewave) : 0.1642699823E+00 ( 0.32854E-01/electron)
V_Coul (planewave) : 0.5584245776E+02 ( 0.11168E+02/electron)
V_xc. (planewave) : -0.6302278511E+01 ( -0.12605E+01/electron)
Virial Coefficient : -0.1413466437E+01
orbital energies:
-0.3839570E+00 ( -10.448eV)
-0.4397237E+00 ( -11.966eV)
-0.4397306E+00 ( -11.966eV)
-0.4909028E+00 ( -13.358eV)
-0.1046034E+01 ( -28.464eV)
Total PSPW energy : -0.1987087699E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 N ( -0.000015 0.000016 0.000016 )
2 N ( 0.000015 -0.000016 -0.000016 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.380505E-04
|F|/nion = 0.190253E-04
max|Fatom|= 0.269058E-04 ( 0.001eV/Angstrom)
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.800788E+01
main loop : 0.204357E+00
epilogue : 0.138116E+00
total : 0.835035E+01
cputime/step: 0.408713E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.840604E+01 0.168121E+01 100.0 %
i/o time : 0.549568E+00 0.109914E+00 6.5 %
FFTs : 0.101239E+00 0.202479E-01 1.2 %
dot products : 0.822979E-02 0.164596E-02 0.1 %
geodesic : 0.986745E-02 0.197349E-02 0.1 %
ffm_dgemm : 0.211663E-02 0.423326E-03 0.0 %
fmf_dgemm : 0.855644E-02 0.171129E-02 0.1 %
mmm_dgemm : 0.927890E-04 0.185578E-04 0.0 %
m_diagonalize : 0.117707E-03 0.235414E-04 0.0 %
exchange correlation : 0.357805E-02 0.715611E-03 0.0 %
local pseudopotentials : 0.189196E-02 0.378393E-03 0.0 %
non-local pseudopotentials : 0.565650E-02 0.113130E-02 0.1 %
structure factors : 0.210195E-03 0.420390E-04 0.0 %
phase factors : 0.926800E-05 0.185360E-05 0.0 %
masking and packing : 0.969690E-02 0.193938E-02 0.1 %
queue fft : 0.331120E-01 0.662240E-02 0.4 %
queue fft (serial) : 0.535645E-02 0.107129E-02 0.1 %
queue fft (message passing): 0.275008E-01 0.550016E-02 0.3 %
non-local psp FFM : 0.443880E-02 0.887760E-03 0.1 %
non-local psp FMF : 0.176702E-03 0.353404E-04 0.0 %
non-local psp FFM A : 0.115353E-03 0.230706E-04 0.0 %
non-local psp FFM B : 0.283046E-03 0.566092E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:28:33 2025 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -19.87087699 -1.8D-08 0.00001 0.00001 0.00001 0.00001 116.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.08790 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -19.87087699 -1.8D-08 0.00001 0.00001 0.00001 0.00001 116.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.08790 -0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -0.54394813 0.00000000 0.00000000
2 N 7.0000 0.54394813 0.00000000 0.00000000
Atomic Mass
-----------
N 14.003070
Effective nuclear repulsion energy (a.u.) 23.8347039253
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.08790 -0.00343
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 N | 2.05583 | 1.08790
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 116.2s wall: 116.2s
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 Wed May 14 11:28:33 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:28:42 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987087699E+02 -0.65461E-08 0.14941E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:28:42 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987087699E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5600697407E+01 ( -0.11201E+01/electron)
hartree energy : 0.2792122781E+02 ( 0.55842E+01/electron)
exc-corr energy : -0.4811793034E+01 ( -0.96236E+00/electron)
ion-ion energy : 0.1216056323E+02 ( 0.60803E+01/ion)
kinetic (planewave) : 0.1354570470E+02 ( 0.27091E+01/electron)
V_local (planewave) : -0.6885085415E+02 ( -0.13770E+02/electron)
V_nl (planewave) : 0.1642744539E+00 ( 0.32855E-01/electron)
V_Coul (planewave) : 0.5584245563E+02 ( 0.11168E+02/electron)
V_xc. (planewave) : -0.6302278037E+01 ( -0.12605E+01/electron)
Virial Coefficient : -0.1413466669E+01
orbital energies:
-0.3839574E+00 ( -10.448eV)
-0.4397237E+00 ( -11.966eV)
-0.4397306E+00 ( -11.966eV)
-0.4909032E+00 ( -13.358eV)
-0.1046034E+01 ( -28.464eV)
Total PSPW energy : -0.1987087699E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.847315E+01
main loop : 0.194070E+00
epilogue : 0.138087E+00
total : 0.880531E+01
cputime/step: 0.388140E-01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.904011E+01 0.180802E+01 100.0 %
i/o time : 0.111104E+01 0.222208E+00 12.3 %
FFTs : 0.981057E-01 0.196211E-01 1.1 %
dot products : 0.697548E-02 0.139510E-02 0.1 %
geodesic : 0.975577E-02 0.195115E-02 0.1 %
ffm_dgemm : 0.203572E-02 0.407144E-03 0.0 %
fmf_dgemm : 0.940074E-02 0.188015E-02 0.1 %
mmm_dgemm : 0.850150E-04 0.170030E-04 0.0 %
m_diagonalize : 0.122749E-03 0.245498E-04 0.0 %
exchange correlation : 0.354704E-02 0.709408E-03 0.0 %
local pseudopotentials : 0.429034E-03 0.858068E-04 0.0 %
non-local pseudopotentials : 0.523938E-02 0.104788E-02 0.1 %
structure factors : 0.145483E-03 0.290966E-04 0.0 %
phase factors : 0.912800E-05 0.182560E-05 0.0 %
masking and packing : 0.849811E-02 0.169962E-02 0.1 %
queue fft : 0.330098E-01 0.660196E-02 0.4 %
queue fft (serial) : 0.527507E-02 0.105501E-02 0.1 %
queue fft (message passing): 0.274751E-01 0.549501E-02 0.3 %
non-local psp FFM : 0.481448E-02 0.962895E-03 0.1 %
non-local psp FMF : 0.175610E-03 0.351220E-04 0.0 %
non-local psp FFM A : 0.130102E-03 0.260204E-04 0.0 %
non-local psp FFM B : 0.285568E-03 0.571136E-04 0.0 %
>>> JOB COMPLETED AT Wed May 14 11:28:42 2025 <<<
Saving state for pspw with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 126.0 date: Wed May 14 11:28:42 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Fixed ion positions: 2
Total PSPW energy : -0.1987080024E+02
== Timing ==
cputime in seconds
prologue : 0.820891E+01
main loop : 0.170941E+01
epilogue : 0.138622E+00
total : 0.100569E+02
cputime/step: 0.348859E-01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:28:53 2025 <<<
atom: 1 xyz: 1(-) wall time: 136.3 date: Wed May 14 11:28:53 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Fixed ion positions: 2
Total PSPW energy : -0.1987080180E+02
== Timing ==
cputime in seconds
prologue : 0.810189E+01
main loop : 0.171009E+01
epilogue : 0.139317E+00
total : 0.995130E+01
cputime/step: 0.348999E-01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:29:03 2025 <<<
atom: 1 xyz: 2(+) wall time: 146.5 date: Wed May 14 11:29:03 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Fixed ion positions: 2
Total PSPW energy : -0.1987087691E+02
== Timing ==
cputime in seconds
prologue : 0.812020E+01
main loop : 0.183952E+01
epilogue : 0.138297E+00
total : 0.100980E+02
cputime/step: 0.347079E-01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:29:13 2025 <<<
atom: 1 xyz: 2(-) wall time: 156.8 date: Wed May 14 11:29:13 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Fixed ion positions: 2
Total PSPW energy : -0.1987087685E+02
== Timing ==
cputime in seconds
prologue : 0.803054E+01
main loop : 0.183905E+01
epilogue : 0.157760E+00
total : 0.100274E+02
cputime/step: 0.346991E-01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:29:23 2025 <<<
atom: 1 xyz: 3(+) wall time: 167.0 date: Wed May 14 11:29:23 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Fixed ion positions: 2
Total PSPW energy : -0.1987087691E+02
== Timing ==
cputime in seconds
prologue : 0.816454E+01
main loop : 0.185520E+01
epilogue : 0.149951E+00
total : 0.101697E+02
cputime/step: 0.350038E-01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:29:34 2025 <<<
atom: 1 xyz: 3(-) wall time: 177.3 date: Wed May 14 11:29:34 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Fixed ion positions: 2
Total PSPW energy : -0.1987087685E+02
== Timing ==
cputime in seconds
prologue : 0.794234E+01
main loop : 0.183561E+01
epilogue : 0.187668E+00
total : 0.996561E+01
cputime/step: 0.346341E-01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:29:44 2025 <<<
atom: 2 xyz: 1(+) wall time: 187.5 date: Wed May 14 11:29:44 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Total PSPW energy : -0.1987080180E+02
== Timing ==
cputime in seconds
prologue : 0.804381E+01
main loop : 0.169752E+01
epilogue : 0.162380E+00
total : 0.990371E+01
cputime/step: 0.346432E-01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:29:54 2025 <<<
atom: 2 xyz: 1(-) wall time: 197.6 date: Wed May 14 11:29:54 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Total PSPW energy : -0.1987080024E+02
== Timing ==
cputime in seconds
prologue : 0.808356E+01
main loop : 0.169327E+01
epilogue : 0.161204E+00
total : 0.993803E+01
cputime/step: 0.345565E-01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:30:04 2025 <<<
atom: 2 xyz: 2(+) wall time: 207.7 date: Wed May 14 11:30:04 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Total PSPW energy : -0.1987087685E+02
== Timing ==
cputime in seconds
prologue : 0.809252E+01
main loop : 0.183354E+01
epilogue : 0.183360E+00
total : 0.101094E+02
cputime/step: 0.345951E-01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:30:14 2025 <<<
atom: 2 xyz: 2(-) wall time: 218.0 date: Wed May 14 11:30:14 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Total PSPW energy : -0.1987087691E+02
== Timing ==
cputime in seconds
prologue : 0.817329E+01
main loop : 0.184166E+01
epilogue : 0.139899E+00
total : 0.101549E+02
cputime/step: 0.347483E-01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:30:25 2025 <<<
atom: 2 xyz: 3(+) wall time: 228.5 date: Wed May 14 11:30:25 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Total PSPW energy : -0.1987087685E+02
== Timing ==
cputime in seconds
prologue : 0.793988E+01
main loop : 0.184635E+01
epilogue : 0.142292E+00
total : 0.992853E+01
cputime/step: 0.348369E-01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:30:35 2025 <<<
atom: 2 xyz: 3(-) wall time: 238.6 date: Wed May 14 11:30:35 2025
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
Total PSPW energy : -0.1987087691E+02
== Timing ==
cputime in seconds
prologue : 0.812899E+01
main loop : 0.184417E+01
epilogue : 0.140719E+00
total : 0.101139E+02
cputime/step: 0.347956E-01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Wed May 14 11:30:45 2025 <<<
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6
1 1.5212 -0.0000 -0.0000 -1.5210 0.0000 0.0000
2 -0.0000 0.0041 -0.0000 0.0000 -0.0230 -0.0000
3 -0.0000 -0.0000 0.0041 0.0000 -0.0000 -0.0230
4 -1.5210 0.0000 0.0000 1.5212 -0.0000 -0.0000
5 0.0000 -0.0230 -0.0000 -0.0000 0.0041 -0.0000
6 0.0000 -0.0000 -0.0230 -0.0000 -0.0000 0.0041
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0489 [ 0.2347]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = 0.0489 [ 0.2347]
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/ = -0.0629 [ -0.3021]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0629 [ -0.3021]
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/ = -0.0629 [ -0.3021]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0629 [ -0.3021]
triangle hessian written to /anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.hess
derivative dipole written to /anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.fd_ddipole
Deleting state for pspw with suffix hess
/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.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
--------------------------------------------------------------------------
N 1 -1.0279129D+00 0.0000000D+00 0.0000000D+00 1.4003070D+01
N 2 1.0279129D+00 0.0000000D+00 0.0000000D+00 1.4003070D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.08636D+02
2 -3.06229D-04 2.91802D-01
3 -3.06694D-04 -8.06356D-05 2.91802D-01
4 -1.08617D+02 3.18128D-04 3.18618D-04 1.08636D+02
5 2.79537D-04 -1.64540D+00 -1.63473D-04 -3.06209D-04 2.91802D-01
6 2.79941D-04 -1.63455D-04 -1.64540D+00 -3.06682D-04 -8.05889D-05 2.91802D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -189.14 -189.11 22.52 226.25 226.26 2396.00
1 -0.00000 -0.00000 0.18896 -0.00000 -0.00000 -0.18896
2 -0.13362 0.13362 -0.00000 0.13368 -0.13355 0.00000
3 -0.13362 -0.13362 -0.00000 -0.13355 -0.13368 0.00000
4 -0.00000 -0.00000 0.18896 -0.00000 -0.00000 0.18896
5 -0.13362 0.13362 0.00000 -0.13368 0.13355 -0.00000
6 -0.13362 -0.13362 0.00000 0.13355 0.13368 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -189.142 || -0.000 -0.081 -0.081
2 -189.108 || 0.000 0.081 -0.081
3 22.517 || 0.089 -0.000 -0.000
4 226.247 || -0.000 0.000 0.000
5 226.256 || -0.000 -0.000 -0.000
6 2396.005 || -0.000 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -189.142 || 0.000565 0.013 0.551 23.048
2 -189.108 || 0.000565 0.013 0.551 23.048
3 22.517 || 0.000341 0.008 0.332 13.905
4 226.247 || 0.000000 0.000 0.000 0.000
5 226.256 || 0.000000 0.000 0.000 0.000
6 2396.005 || 0.000000 0.000 0.000 0.000
----------------------------------------------------------------------------
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
Projected Nuclear Hessian trans-rot subspace norm:1.1093D-31
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.08627D+02
2 6.52148D-20 0.00000D+00
3 6.52148D-20 0.00000D+00 0.00000D+00
4 -1.08627D+02 -6.04891D-20 -6.04891D-20 1.08627D+02
5 -6.42697D-20 0.00000D+00 0.00000D+00 5.67085D-20 0.00000D+00
6 -6.42697D-20 0.00000D+00 0.00000D+00 5.67085D-20 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 29.591426481539 0.000000000000
0.000000000000 0.000000000000 29.591426481539
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 2.034379 cm-1 ( 2.926952 K)
C= 2.034379 cm-1 ( 2.926952 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 3.424 kcal/mol ( 0.005456 au)
Thermal correction to Energy = 4.904 kcal/mol ( 0.007815 au)
Thermal correction to Enthalpy = 5.496 kcal/mol ( 0.008759 au)
Total Entropy = 47.079 cal/mol-K
- Translational = 35.908 cal/mol-K (mol. weight = 28.0061)
- Rotational = 11.170 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 4.968 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.003 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency 0.00 0.00 0.00 0.00 0.00 2396.00
1 0.00000 0.00000 0.00000 0.00000 0.18896 -0.18896
2 0.26723 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.26723 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.18896 0.18896
5 0.00000 0.00000 0.26723 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.26723 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 -0.081 0.000
2 0.000 || -0.000 0.000 -0.081
3 0.000 || -0.000 -0.081 0.000
4 0.000 || -0.000 0.000 -0.081
5 0.000 || 0.089 -0.000 -0.000
6 2396.005 || -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 || 0.000283 0.007 0.275 11.524
2 0.000 || 0.000283 0.007 0.275 11.524
3 0.000 || 0.000283 0.007 0.275 11.524
4 0.000 || 0.000283 0.007 0.275 11.524
5 0.000 || 0.000341 0.008 0.332 13.905
6 2396.005 || 0.000000 0.000 0.000 0.000
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 132.4s wall: 132.4s
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 Wed May 14 11:30:46 2025 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used: 120
processor grid : 60 x 2
parallel mapping :2d-hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
N : 2
number of electrons: spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
number of orbitals : spin up= 5 ( 3 per task) down= 5 ( 3 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 4714 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 1928 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Wed May 14 11:30:54 2025 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1987087700E+02 -0.58523E-08 0.11436E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 14 11:30:54 2025 <<<
== Summary Of Results ==
number of electrons: spin up= 5.00000 down= 5.00000 (real space)
total energy : -0.1987087700E+02 ( -0.99354E+01/ion)
total orbital energy: -0.5600698715E+01 ( -0.11201E+01/electron)
hartree energy : 0.2792122640E+02 ( 0.55842E+01/electron)
exc-corr energy : -0.4811792650E+01 ( -0.96236E+00/electron)
ion-ion energy : 0.1216056323E+02 ( 0.60803E+01/ion)
kinetic (planewave) : 0.1354569950E+02 ( 0.27091E+01/electron)
V_local (planewave) : -0.6885085223E+02 ( -0.13770E+02/electron)
V_nl (planewave) : 0.1642787605E+00 ( 0.32856E-01/electron)
V_Coul (planewave) : 0.5584245279E+02 ( 0.11168E+02/electron)
V_xc. (planewave) : -0.6302277536E+01 ( -0.12605E+01/electron)
Virial Coefficient : -0.1413466925E+01
orbital energies:
-0.3839577E+00 ( -10.448eV)
-0.4397237E+00 ( -11.966eV)
-0.4397306E+00 ( -11.966eV)
-0.4909035E+00 ( -13.358eV)
-0.1046034E+01 ( -28.464eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-lda-189827.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.emovecs
orbital 1 current e=-0.766E-01 (error=0.746E-05) iterations 121( 114 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.766E-01 (error=0.875E-07) iterations 21( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.766E-01 (error=0.237E-05) iterations 121( 106 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.766E-01 (error=0.830E-07) iterations 15( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.710E-02 (error=0.974E-07) iterations 115( 75 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.284E-01 (error=0.100E-04) iterations 121( 100 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.283E-01 (error=0.927E-07) iterations 84( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.285E-01 (error=0.896E-05) iterations 121( 103 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.284E-01 (error=0.423E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.284E-01 (error=0.875E-07) iterations 86( 29 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.348E-01 (error=0.168E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.285E-01 (error=0.130E-05) iterations 121( 72 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.422E-01 (error=0.131E-03) iterations 121( 89 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.300E-01 (error=0.330E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.293E-01 (error=0.548E-07) iterations 121( 13 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.286E-01 (error=0.215E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.283E-01 (error=0.995E-07) iterations 89( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.385E-01 (error=0.267E-05) iterations 121( 94 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.379E-01 (error=0.856E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.425E-01 (error=0.128E-03) iterations 121( 89 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.380E-01 (error=0.444E-05) iterations 121( 55 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.376E-01 (error=0.351E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.373E-01 (error=0.282E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.372E-01 (error=0.780E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.3724285E-01 ( 1.013eV)
0.2927722E-01 ( 0.797eV)
0.2838530E-01 ( 0.772eV)
0.2831647E-01 ( 0.771eV)
0.2827593E-01 ( 0.769eV)
-0.7095479E-02 ( -0.193eV)
-0.7663792E-01 ( -2.085eV)
-0.7664266E-01 ( -2.086eV)
output epsi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.emovecs
Total PSPW energy : -0.1987087700E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
== Timing ==
cputime in seconds
prologue : 0.809303E+01
main loop : 0.105840E+02
epilogue : 0.138488E+00
total : 0.188155E+02
cputime/step: 0.211680E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.188715E+02 0.377431E+01 100.0 %
i/o time : 0.921472E+00 0.184294E+00 4.9 %
FFTs : 0.611796E+01 0.122359E+01 32.4 %
dot products : 0.221695E+01 0.443390E+00 11.7 %
geodesic : 0.990450E-02 0.198090E-02 0.1 %
ffm_dgemm : 0.203593E-02 0.407187E-03 0.0 %
fmf_dgemm : 0.878148E-02 0.175630E-02 0.0 %
mmm_dgemm : 0.859650E-04 0.171930E-04 0.0 %
m_diagonalize : 0.171530E-03 0.343060E-04 0.0 %
exchange correlation : 0.426400E-02 0.852801E-03 0.0 %
local pseudopotentials : 0.125374E-02 0.250747E-03 0.0 %
non-local pseudopotentials : 0.957493E+00 0.191499E+00 5.1 %
structure factors : 0.111630E+00 0.223260E-01 0.6 %
phase factors : 0.948900E-05 0.189780E-05 0.0 %
masking and packing : 0.787199E+00 0.157440E+00 4.2 %
queue fft : 0.327143E-01 0.654286E-02 0.2 %
queue fft (serial) : 0.527145E-02 0.105429E-02 0.0 %
queue fft (message passing): 0.271644E-01 0.543289E-02 0.1 %
non-local psp FFM : 0.673459E+00 0.134692E+00 3.6 %
non-local psp FMF : 0.103943E+00 0.207887E-01 0.6 %
non-local psp FFM A : 0.663459E-01 0.132692E-01 0.4 %
non-local psp FFM B : 0.154534E+00 0.309068E-01 0.8 %
>>> JOB COMPLETED AT Wed May 14 11:31:04 2025 <<<
Task times cpu: 18.9s wall: 18.9s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Wed May 14 11:31:04 2025 <<<
============ PSPW DPLOT input data =================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.movecs
number of processors used:120
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 5 spin down= 5 ( 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 2357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 964 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 13.192978397999980
>>> JOB COMPLETED AT Wed May 14 11:31:18 2025 <<<
Task times cpu: 13.2s wall: 13.2s
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 Wed May 14 11:31:18 2025 <<<
============ PSPW DPLOT input data =================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/anfhome/eric.bylaska/Work/SNWC/arrows-189827/pspw-lda-189827.emovecs
number of processors used:120
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 8 spin down= 8 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 2357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 964 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 11.252519371000005
>>> JOB COMPLETED AT Wed May 14 11:31:29 2025 <<<
Task times cpu: 11.3s wall: 11.3s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 316 14
current total bytes 0 0
maximum total bytes 68064896 8160792
maximum total K-bytes 68065 8161
maximum total M-bytes 69 9
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 292.7s wall: 292.7s
SLURM_JOB_ID: 260186
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
260186 eric.bylaska bsc120c 1 610 20.333
# MYMACHINENAME: Eric Bylaska - aqe :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.