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=48095
bylaska@archive.emsl.pnl.gov:chemdb2/9/39/nwchemarrows.out-954463-2018-9-16-11:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 89318 ########################
#
# NWChemJobId: 5b9e902049db98e1259f03c9
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Sep 16 10:17:08 2018
# - adding tag osmiles:[NH][N]F:osmiles to input deck.
#
# - pubchem_synonyms = ['2-fluorohydrazine', 'LLLVXZXLTMTLQX-UHFFFAOYSA-N']
#
# - queue_number = 89318
# - mformula = F1H1N2
# - name = N=NF
# - smiles = [NH][N]F
# - csmiles = [NH][N]F
# - InChI = InChI=1S/FHN2/c1-3-2/h2H
# - InChIKey = LRUCGECXFWENDF-UHFFFAOYSA-N
# - pubchem_cid = 21071432
# - pubchem_smiles = NNF
# - pubchem_iupac = fluorohydrazine
# - pubchem_synonym0 = 2-fluorohydrazine
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = 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
#
#
#
#
# H N.
#
#
# __ __ _
# \_ _/ \_
# \_ _/ \_
# \_ _/ \_
# \_ _/ \__
#
# .
# N F
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=F1H1N2 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:[NH][N]F:osmiles
echo
start pspw-pbe-F1H1N2-89318
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
N -1.028759 -0.304214 0.008348
N 0.152015 -0.506013 0.013891
F 0.823477 0.769682 -0.021127
H -1.471600 -1.231091 0.033791
end
nwpw
cutoff 50.0
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
fcc 38.0
end
end
driver; default; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-F1H1N2-89318.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 89318 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = we29676
program = /home/bylaska/bin/nwchem
date = Sun Sep 16 10:19:04 2018
compiled = Sun_Jan_21_10:57:39_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe-F1H1N2-89318.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.db
status = startup
nproc = 6
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=F1H1N2 charge=0 mult=1 machinejob:Shirky
-----------------------------------------------------------------------------
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 -1.02052921 -0.30523308 0.00837629
2 N 7.0000 0.16024479 -0.50703208 0.01391929
3 F 9.0000 0.83170679 0.76866292 -0.02109871
4 H 1.0000 -1.46337021 -1.23211008 0.03381929
Atomic Mass
-----------
N 14.003070
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 67.5860551372
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 1.19791
2 Stretch 1 4 1.02755
3 Stretch 2 3 1.44204
4 Bend 1 2 3 108.04921
5 Bend 2 1 4 105.82706
6 Torsion 3 2 1 4 180.00000
XYZ format geometry
-------------------
4
geometry
N -1.02052921 -0.30523308 0.00837629
N 0.16024479 -0.50703208 0.01391929
F 0.83170679 0.76866292 -0.02109871
H -1.46337021 -1.23211008 0.03381929
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 N | 2.26372 | 1.19791
4 H | 1 N | 1.94179 | 1.02755
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 N | 1 N | 4 H | 105.83
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=F1H1N2 charge=0 mult=1 machinejob:Shirky
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6
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 -1.02052921 -0.30523308 0.00837629
2 N 7.0000 0.16024479 -0.50703208 0.01391929
3 F 9.0000 0.83170679 0.76866292 -0.02109871
4 H 1.0000 -1.46337021 -1.23211008 0.03381929
Atomic Mass
-----------
N 14.003070
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 67.5860551372
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 Sun Sep 16 10:19:04 2018 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for N
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for F
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/F.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
random planewave guess, initial psi:pspw-pbe-F1H1N2-89318.movecs
- spin, nalpha, nbeta: 1 9 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
Warning - Gram-Schmidt being performed on psi: 9.0000000000000000 6.2112746600644488 9.0000000000000018 2.7887253399355512
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 5815 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 2401 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 Sun Sep 16 10:19:10 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.4099056750E+02 -0.46341E+00 0.54415E+01
- 10 steepest descent iterations performed
20 -0.4231594244E+02 -0.80952E-01 0.17485E+00
- 10 steepest descent iterations performed
30 -0.4252948622E+02 -0.75767E-03 0.73265E-02
40 -0.4253090673E+02 -0.47817E-05 0.10565E-03
50 -0.4253091523E+02 -0.49222E-07 0.67634E-06
60 -0.4253091526E+02 -0.28331E-07 0.33204E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:19:20 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4253091526E+02 ( -0.10633E+02/ion)
total orbital energy: -0.1090851188E+02 ( -0.12121E+01/electron)
hartree energy : 0.7225522467E+02 ( 0.80284E+01/electron)
exc-corr energy : -0.9450462530E+01 ( -0.10501E+01/electron)
ion-ion energy : 0.3781653651E+02 ( 0.94541E+01/ion)
kinetic (planewave) : 0.2539381639E+02 ( 0.28215E+01/electron)
V_local (planewave) : -0.1729784592E+03 ( -0.19220E+02/electron)
V_nl (planewave) : 0.4432428866E+01 ( 0.49249E+00/electron)
V_Coul (planewave) : 0.1445104493E+03 ( 0.16057E+02/electron)
V_xc. (planewave) : -0.1226674731E+02 ( -0.13630E+01/electron)
Virial Coefficient : -0.1429573551E+01
orbital energies:
-0.2589588E+00 ( -7.047eV)
-0.3101253E+00 ( -8.439eV)
-0.3164319E+00 ( -8.611eV)
-0.4416765E+00 ( -12.019eV)
-0.4690378E+00 ( -12.763eV)
-0.4953938E+00 ( -13.480eV)
-0.6798097E+00 ( -18.499eV)
-0.1051991E+01 ( -28.626eV)
-0.1430831E+01 ( -38.935eV)
Total PSPW energy : -0.4253091526E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0320, 0.0424, -0.0014 )
spin down ( 0.0320, 0.0424, -0.0014 )
total ( 0.0320, 0.0424, -0.0014 )
ionic ( 0.0060, 0.0092, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.4678, -0.5989, 0.0200 ) au
|mu| = 0.7602 au, 1.9320 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.683013E+01
main loop : 0.944470E+01
epilogue : 0.399199E-01
total : 0.163147E+02
cputime/step: 0.625477E-01 ( 151 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.163233E+02 0.108101E+00 100.0 %
i/o time : 0.623580E+01 0.412967E-01 38.2 %
FFTs : 0.449075E+01 0.297400E-01 27.5 %
dot products : 0.196574E+00 0.130181E-02 1.2 %
geodesic : 0.469435E+00 0.310884E-02 2.9 %
ffm_dgemm : 0.578265E-01 0.382957E-03 0.4 %
fmf_dgemm : 0.364406E+00 0.241328E-02 2.2 %
mmm_dgemm : 0.408387E-02 0.270455E-04 0.0 %
m_diagonalize : 0.243616E-02 0.161335E-04 0.0 %
exchange correlation : 0.243362E+01 0.161167E-01 14.9 %
local pseudopotentials : 0.180740E-01 0.119696E-03 0.1 %
non-local pseudopotentials : 0.192373E+00 0.127399E-02 1.2 %
structure factors : 0.161077E-01 0.106674E-03 0.1 %
phase factors : 0.100136E-04 0.663151E-07 0.0 %
masking and packing : 0.511112E+00 0.338484E-02 3.1 %
queue fft : 0.254426E+01 0.168494E-01 15.6 %
queue fft (serial) : 0.111448E+01 0.738065E-02 6.8 %
queue fft (message passing): 0.136631E+01 0.904840E-02 8.4 %
non-local psp FFM : 0.911577E-01 0.603693E-03 0.6 %
non-local psp FMF : 0.822399E-01 0.544635E-03 0.5 %
non-local psp FFM A : 0.896029E-02 0.593397E-04 0.1 %
non-local psp FFM B : 0.323002E-01 0.213909E-03 0.2 %
>>> JOB COMPLETED AT Sun Sep 16 10:19:20 2018 <<<
****************************************************
* *
* 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 Sun Sep 16 10:19:20 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
pseudopotential is not correctly formatted:F.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/F.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-F1H1N2-89318.movecs
new_filename: pspw-pbe-F1H1N2-89318.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 16961 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 6827 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 Sun Sep 16 10:19:43 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4427131645E+02 -0.50548E-03 0.26633E+00
20 -0.4427227552E+02 -0.89697E-05 0.49244E-04
30 -0.4427229531E+02 -0.21018E-06 0.10187E-05
40 -0.4427229563E+02 -0.69633E-07 0.65832E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:19:58 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4427229563E+02 ( -0.11068E+02/ion)
total orbital energy: -0.1038138286E+02 ( -0.11535E+01/electron)
hartree energy : 0.7464553710E+02 ( 0.82939E+01/electron)
exc-corr energy : -0.9858979292E+01 ( -0.10954E+01/electron)
ion-ion energy : 0.3781653651E+02 ( 0.94541E+01/ion)
kinetic (planewave) : 0.3027158199E+02 ( 0.33635E+01/electron)
V_local (planewave) : -0.1802105222E+03 ( -0.20023E+02/electron)
V_nl (planewave) : 0.3063550246E+01 ( 0.34039E+00/electron)
V_Coul (planewave) : 0.1492910742E+03 ( 0.16588E+02/electron)
V_xc. (planewave) : -0.1279706712E+02 ( -0.14219E+01/electron)
Virial Coefficient : -0.1342941537E+01
orbital energies:
-0.2754298E+00 ( -7.495eV)
-0.3355573E+00 ( -9.131eV)
-0.3371184E+00 ( -9.174eV)
-0.4500906E+00 ( -12.248eV)
-0.4616990E+00 ( -12.564eV)
-0.5033722E+00 ( -13.698eV)
-0.6479997E+00 ( -17.633eV)
-0.1001129E+01 ( -27.242eV)
-0.1178295E+01 ( -32.063eV)
Total PSPW energy : -0.4427229563E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0418, 0.0509, -0.0014 )
spin down ( 0.0418, 0.0509, -0.0014 )
total ( 0.0418, 0.0509, -0.0014 )
ionic ( 0.0060, 0.0092, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6436, -0.7520, 0.0209 ) au
|mu| = 0.9901 au, 2.5163 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.234442E+02
main loop : 0.148352E+02
epilogue : 0.884049E-01
total : 0.383678E+02
cputime/step: 0.197803E+00 ( 75 evalulations, 33 linesearches)
Time spent doing total step percent
total time : 0.383717E+02 0.511622E+00 100.0 %
i/o time : 0.168709E+02 0.224946E+00 44.0 %
FFTs : 0.677334E+01 0.903111E-01 17.7 %
dot products : 0.249011E+00 0.332014E-02 0.6 %
geodesic : 0.940111E+00 0.125348E-01 2.5 %
ffm_dgemm : 0.690737E-01 0.920982E-03 0.2 %
fmf_dgemm : 0.805336E+00 0.107378E-01 2.1 %
mmm_dgemm : 0.176620E-02 0.235494E-04 0.0 %
m_diagonalize : 0.181531E-02 0.242042E-04 0.0 %
exchange correlation : 0.363069E+01 0.484092E-01 9.5 %
local pseudopotentials : 0.532672E-01 0.710230E-03 0.1 %
non-local pseudopotentials : 0.293226E+00 0.390969E-02 0.8 %
structure factors : 0.240043E-01 0.320058E-03 0.1 %
phase factors : 0.171661E-04 0.228882E-06 0.0 %
masking and packing : 0.725815E+00 0.967753E-02 1.9 %
queue fft : 0.393760E+01 0.525014E-01 10.3 %
queue fft (serial) : 0.178350E+01 0.237799E-01 4.6 %
queue fft (message passing): 0.206067E+01 0.274756E-01 5.4 %
non-local psp FFM : 0.118148E+00 0.157530E-02 0.3 %
non-local psp FMF : 0.140133E+00 0.186844E-02 0.4 %
non-local psp FFM A : 0.164970E-01 0.219961E-03 0.0 %
non-local psp FFM B : 0.529463E-01 0.705951E-03 0.1 %
>>> JOB COMPLETED AT Sun Sep 16 10:19:58 2018 <<<
****************************************************
* *
* 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 Sun Sep 16 10:19:58 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
pseudopotential is not correctly formatted:F.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/F.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-F1H1N2-89318.movecs
new_filename: pspw-pbe-F1H1N2-89318.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 32056 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 12513 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 Sun Sep 16 10:20:37 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4456406242E+02 -0.51432E-04 0.23461E-01
20 -0.4456415736E+02 -0.14051E-05 0.37852E-05
30 -0.4456416101E+02 -0.60688E-07 0.26773E-06
40 -0.4456416106E+02 -0.44251E-07 0.37695E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:21:06 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4456416106E+02 ( -0.11141E+02/ion)
total orbital energy: -0.1028036407E+02 ( -0.11423E+01/electron)
hartree energy : 0.7505714626E+02 ( 0.83397E+01/electron)
exc-corr energy : -0.9920022100E+01 ( -0.11022E+01/electron)
ion-ion energy : 0.3781653651E+02 ( 0.94541E+01/ion)
kinetic (planewave) : 0.3126062478E+02 ( 0.34734E+01/electron)
V_local (planewave) : -0.1816925866E+03 ( -0.20188E+02/electron)
V_nl (planewave) : 0.2914140096E+01 ( 0.32379E+00/electron)
V_Coul (planewave) : 0.1501142925E+03 ( 0.16679E+02/electron)
V_xc. (planewave) : -0.1287683486E+02 ( -0.14308E+01/electron)
Virial Coefficient : -0.1328859840E+01
orbital energies:
-0.2768867E+00 ( -7.535eV)
-0.3378769E+00 ( -9.194eV)
-0.3390535E+00 ( -9.226eV)
-0.4503131E+00 ( -12.254eV)
-0.4616639E+00 ( -12.563eV)
-0.5019589E+00 ( -13.659eV)
-0.6439555E+00 ( -17.523eV)
-0.9911360E+00 ( -26.970eV)
-0.1137338E+01 ( -30.949eV)
Total PSPW energy : -0.4456416106E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0439, 0.0529, -0.0015 )
spin down ( 0.0439, 0.0529, -0.0015 )
total ( 0.0439, 0.0529, -0.0015 )
ionic ( 0.0060, 0.0092, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6816, -0.7883, 0.0224 ) au
|mu| = 1.0424 au, 2.6493 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.384874E+02
main loop : 0.291628E+02
epilogue : 0.158958E+00
total : 0.678092E+02
cputime/step: 0.410744E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.678132E+02 0.955115E+00 100.0 %
i/o time : 0.314466E+02 0.442909E+00 46.4 %
FFTs : 0.130066E+02 0.183191E+00 19.2 %
dot products : 0.251101E+00 0.353664E-02 0.4 %
geodesic : 0.167930E+01 0.236521E-01 2.5 %
ffm_dgemm : 0.936780E-01 0.131941E-02 0.1 %
fmf_dgemm : 0.162184E+01 0.228428E-01 2.4 %
mmm_dgemm : 0.178599E-02 0.251548E-04 0.0 %
m_diagonalize : 0.189161E-02 0.266424E-04 0.0 %
exchange correlation : 0.717385E+01 0.101040E+00 10.6 %
local pseudopotentials : 0.102387E+00 0.144207E-02 0.2 %
non-local pseudopotentials : 0.593019E+00 0.835238E-02 0.9 %
structure factors : 0.523540E-01 0.737381E-03 0.1 %
phase factors : 0.169277E-04 0.238419E-06 0.0 %
masking and packing : 0.119262E+01 0.167975E-01 1.8 %
queue fft : 0.796970E+01 0.112249E+00 11.8 %
queue fft (serial) : 0.382057E+01 0.538109E-01 5.6 %
queue fft (message passing): 0.396381E+01 0.558283E-01 5.8 %
non-local psp FFM : 0.189403E+00 0.266764E-02 0.3 %
non-local psp FMF : 0.313901E+00 0.442114E-02 0.5 %
non-local psp FFM A : 0.331232E-01 0.466524E-03 0.0 %
non-local psp FFM B : 0.118274E+00 0.166584E-02 0.2 %
>>> JOB COMPLETED AT Sun Sep 16 10:21:06 2018 <<<
****************************************************
* *
* 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 Sun Sep 16 10:21:06 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
pseudopotential is not correctly formatted:F.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/F.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-F1H1N2-89318.movecs
new_filename: pspw-pbe-F1H1N2-89318.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:21:57 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459518696E+02 -0.18441E-05 0.10836E-02
20 -0.4459519146E+02 -0.98078E-07 0.17078E-06
30 -0.4459519154E+02 -0.76193E-07 0.35028E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:22:26 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459519154E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1026117486E+02 ( -0.11401E+01/electron)
hartree energy : 0.7510871503E+02 ( 0.83454E+01/electron)
exc-corr energy : -0.9926498702E+01 ( -0.11029E+01/electron)
ion-ion energy : 0.3781653651E+02 ( 0.94541E+01/ion)
kinetic (planewave) : 0.3138527702E+02 ( 0.34873E+01/electron)
V_local (planewave) : -0.1818652276E+03 ( -0.20207E+02/electron)
V_nl (planewave) : 0.2886006194E+01 ( 0.32067E+00/electron)
V_Coul (planewave) : 0.1502174301E+03 ( 0.16691E+02/electron)
V_xc. (planewave) : -0.1288466055E+02 ( -0.14316E+01/electron)
Virial Coefficient : -0.1326942307E+01
orbital energies:
-0.2764707E+00 ( -7.523eV)
-0.3371479E+00 ( -9.174eV)
-0.3386380E+00 ( -9.215eV)
-0.4499131E+00 ( -12.243eV)
-0.4609318E+00 ( -12.543eV)
-0.5013743E+00 ( -13.643eV)
-0.6428183E+00 ( -17.492eV)
-0.9892514E+00 ( -26.919eV)
-0.1134042E+01 ( -30.859eV)
Total PSPW energy : -0.4459519154E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0437, 0.0528, -0.0015 )
spin down ( 0.0437, 0.0528, -0.0015 )
total ( 0.0437, 0.0528, -0.0015 )
ionic ( 0.0060, 0.0092, -0.0003 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6793, -0.7849, 0.0223 ) au
|mu| = 1.0383 au, 2.6390 Debye
Translation force removed: ( 0.00126 -0.00158 -0.00017)
============= Ion Gradients =================
Ion Forces:
1 N ( -0.008123 -0.002179 0.000159 )
2 N ( -0.001648 -0.008810 0.000631 )
3 F ( 0.007075 0.007460 -0.000582 )
4 H ( 0.001208 0.006075 -0.000004 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.172017E-01
|F|/nion = 0.430042E-02
max|Fatom|= 0.102977E-01 ( 0.530eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.510592E+02
main loop : 0.287418E+02
epilogue : 0.207189E+00
total : 0.800082E+02
cputime/step: 0.586568E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.800124E+02 0.163291E+01 100.0 %
i/o time : 0.439949E+02 0.897854E+00 55.0 %
FFTs : 0.127944E+02 0.261111E+00 16.0 %
dot products : 0.335841E+00 0.685390E-02 0.4 %
geodesic : 0.176504E+01 0.360212E-01 2.2 %
ffm_dgemm : 0.992668E-01 0.202585E-02 0.1 %
fmf_dgemm : 0.168955E+01 0.344807E-01 2.1 %
mmm_dgemm : 0.111961E-02 0.228493E-04 0.0 %
m_diagonalize : 0.138617E-02 0.282891E-04 0.0 %
exchange correlation : 0.683979E+01 0.139588E+00 8.5 %
local pseudopotentials : 0.310695E+00 0.634072E-02 0.4 %
non-local pseudopotentials : 0.729725E+00 0.148923E-01 0.9 %
structure factors : 0.622582E-01 0.127058E-02 0.1 %
phase factors : 0.181198E-04 0.369792E-06 0.0 %
masking and packing : 0.125127E+01 0.255362E-01 1.6 %
queue fft : 0.751072E+01 0.153280E+00 9.4 %
queue fft (serial) : 0.345353E+01 0.704801E-01 4.3 %
queue fft (message passing): 0.388718E+01 0.793303E-01 4.9 %
non-local psp FFM : 0.231519E+00 0.472489E-02 0.3 %
non-local psp FMF : 0.374748E+00 0.764792E-02 0.5 %
non-local psp FFM A : 0.442399E-01 0.902856E-03 0.1 %
non-local psp FFM B : 0.137577E+00 0.280769E-02 0.2 %
>>> JOB COMPLETED AT Sun Sep 16 10:22:26 2018 <<<
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -44.59519154 0.0D+00 0.01032 0.00511 0.00000 0.00000 202.6
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 1.19791 -0.00484
2 Stretch 1 4 1.02755 0.00475
3 Stretch 2 3 1.44204 -0.01032
4 Bend 1 2 3 108.04921 -0.00178
5 Bend 2 1 4 105.82706 0.00095
6 Torsion 3 2 1 4 180.00000 0.00016
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Sep 16 10:22:26 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:22:34 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459519160E+02 -0.89697E-04 0.14033E-01
20 -0.4459541809E+02 -0.51825E-05 0.14338E-04
30 -0.4459543426E+02 -0.35179E-06 0.16691E-05
40 -0.4459543508E+02 -0.87478E-07 0.39920E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:23:20 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459543508E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1023225783E+02 ( -0.11369E+01/electron)
hartree energy : 0.7479023173E+02 ( 0.83100E+01/electron)
exc-corr energy : -0.9915840378E+01 ( -0.11018E+01/electron)
ion-ion energy : 0.3747260165E+02 ( 0.93682E+01/ion)
kinetic (planewave) : 0.3133460041E+02 ( 0.34816E+01/electron)
V_local (planewave) : -0.1811712285E+03 ( -0.20130E+02/electron)
V_nl (planewave) : 0.2894200033E+01 ( 0.32158E+00/electron)
V_Coul (planewave) : 0.1495804635E+03 ( 0.16620E+02/electron)
V_xc. (planewave) : -0.1287029322E+02 ( -0.14300E+01/electron)
Virial Coefficient : -0.1326548215E+01
orbital energies:
-0.2778615E+00 ( -7.561eV)
-0.3368280E+00 ( -9.166eV)
-0.3377543E+00 ( -9.191eV)
-0.4463470E+00 ( -12.146eV)
-0.4593596E+00 ( -12.500eV)
-0.4988533E+00 ( -13.575eV)
-0.6445076E+00 ( -17.538eV)
-0.9906286E+00 ( -26.957eV)
-0.1123989E+01 ( -30.586eV)
Total PSPW energy : -0.4459543508E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0482, 0.0579, -0.0014 )
spin down ( 0.0482, 0.0579, -0.0014 )
total ( 0.0482, 0.0579, -0.0014 )
ionic ( 0.0087, 0.0128, -0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7104, -0.8121, 0.0226 ) au
|mu| = 1.0792 au, 2.7430 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.740474E+01
main loop : 0.466393E+02
epilogue : 0.170335E+00
total : 0.542143E+02
cputime/step: 0.582991E+00 ( 80 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.542182E+02 0.677727E+00 100.0 %
i/o time : 0.341477E+00 0.426846E-02 0.6 %
FFTs : 0.211098E+02 0.263873E+00 38.9 %
dot products : 0.646490E+00 0.808113E-02 1.2 %
geodesic : 0.289108E+01 0.361385E-01 5.3 %
ffm_dgemm : 0.178682E+00 0.223353E-02 0.3 %
fmf_dgemm : 0.267133E+01 0.333916E-01 4.9 %
mmm_dgemm : 0.191426E-02 0.239283E-04 0.0 %
m_diagonalize : 0.216317E-02 0.270396E-04 0.0 %
exchange correlation : 0.112655E+02 0.140819E+00 20.8 %
local pseudopotentials : 0.141060E+00 0.176325E-02 0.3 %
non-local pseudopotentials : 0.116252E+01 0.145315E-01 2.1 %
structure factors : 0.983574E-01 0.122947E-02 0.2 %
phase factors : 0.169277E-04 0.211596E-06 0.0 %
masking and packing : 0.206533E+01 0.258166E-01 3.8 %
queue fft : 0.122964E+02 0.153706E+00 22.7 %
queue fft (serial) : 0.538452E+01 0.673065E-01 9.9 %
queue fft (message passing): 0.663686E+01 0.829608E-01 12.2 %
non-local psp FFM : 0.400351E+00 0.500438E-02 0.7 %
non-local psp FMF : 0.598556E+00 0.748194E-02 1.1 %
non-local psp FFM A : 0.748498E-01 0.935622E-03 0.1 %
non-local psp FFM B : 0.226559E+00 0.283198E-02 0.4 %
>>> JOB COMPLETED AT Sun Sep 16 10:23:20 2018 <<<
Line search:
step= 1.00 grad=-5.9D-04 hess= 3.4D-04 energy= -44.595435 mode=downhill
new step= 0.86 predicted energy= -44.595442
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -1.03156208 -0.30934859 0.00926699
2 N 7.0000 0.15397648 -0.50760849 0.01454435
3 F 9.0000 0.84695247 0.77671973 -0.02190092
4 H 1.0000 -1.46131470 -1.23547499 0.03310575
Atomic Mass
-----------
N 14.003070
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 67.0445586276
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0343141807 0.0686027828 0.0050585140
****************************************************
* *
* 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 Sun Sep 16 10:23:20 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:23:28 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459543682E+02 -0.18953E-05 0.29435E-03
20 -0.4459544162E+02 -0.10418E-06 0.31658E-06
30 -0.4459544170E+02 -0.78846E-07 0.88897E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:23:57 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459544170E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1023585792E+02 ( -0.11373E+01/electron)
hartree energy : 0.7483638299E+02 ( 0.83152E+01/electron)
exc-corr energy : -0.9917361078E+01 ( -0.11019E+01/electron)
ion-ion energy : 0.3752181144E+02 ( 0.93805E+01/ion)
kinetic (planewave) : 0.3134168416E+02 ( 0.34824E+01/electron)
V_local (planewave) : -0.1812711040E+03 ( -0.20141E+02/electron)
V_nl (planewave) : 0.2893144811E+01 ( 0.32146E+00/electron)
V_Coul (planewave) : 0.1496727660E+03 ( 0.16630E+02/electron)
V_xc. (planewave) : -0.1287234885E+02 ( -0.14303E+01/electron)
Virial Coefficient : -0.1326589275E+01
orbital energies:
-0.2776430E+00 ( -7.555eV)
-0.3368653E+00 ( -9.167eV)
-0.3378650E+00 ( -9.194eV)
-0.4468144E+00 ( -12.159eV)
-0.4595653E+00 ( -12.506eV)
-0.4991794E+00 ( -13.583eV)
-0.6442241E+00 ( -17.530eV)
-0.9904095E+00 ( -26.951eV)
-0.1125363E+01 ( -30.623eV)
Total PSPW energy : -0.4459544170E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0476, 0.0572, -0.0014 )
spin down ( 0.0476, 0.0572, -0.0014 )
total ( 0.0476, 0.0572, -0.0014 )
ionic ( 0.0083, 0.0123, -0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7062, -0.8086, 0.0226 ) au
|mu| = 1.0738 au, 2.7293 Debye
Translation force removed: ( 0.00130 -0.00046 0.00001)
============= Ion Gradients =================
Ion Forces:
1 N ( 0.004709 0.002092 -0.000257 )
2 N ( -0.005492 -0.005896 0.000298 )
3 F ( 0.000719 0.002694 -0.000036 )
4 H ( -0.001348 0.001043 0.000053 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.101145E-01
|F|/nion = 0.252863E-02
max|Fatom|= 0.806267E-02 ( 0.415eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.743288E+01
main loop : 0.292057E+02
epilogue : 0.171749E+00
total : 0.368103E+02
cputime/step: 0.584114E+00 ( 50 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.368139E+02 0.736278E+00 100.0 %
i/o time : 0.305613E+00 0.611227E-02 0.8 %
FFTs : 0.135574E+02 0.271148E+00 36.8 %
dot products : 0.605105E+00 0.121021E-01 1.6 %
geodesic : 0.169159E+01 0.338319E-01 4.6 %
ffm_dgemm : 0.122070E+00 0.244139E-02 0.3 %
fmf_dgemm : 0.147656E+01 0.295312E-01 4.0 %
mmm_dgemm : 0.107694E-02 0.215387E-04 0.0 %
m_diagonalize : 0.116801E-02 0.233602E-04 0.0 %
exchange correlation : 0.707400E+01 0.141480E+00 19.2 %
local pseudopotentials : 0.283230E+00 0.566459E-02 0.8 %
non-local pseudopotentials : 0.731212E+00 0.146242E-01 2.0 %
structure factors : 0.603823E-01 0.120765E-02 0.2 %
phase factors : 0.138283E-04 0.276566E-06 0.0 %
masking and packing : 0.142028E+01 0.284056E-01 3.9 %
queue fft : 0.760557E+01 0.152111E+00 20.7 %
queue fft (serial) : 0.306927E+01 0.613855E-01 8.3 %
queue fft (message passing): 0.437107E+01 0.874214E-01 11.9 %
non-local psp FFM : 0.279089E+00 0.558177E-02 0.8 %
non-local psp FMF : 0.335305E+00 0.670609E-02 0.9 %
non-local psp FFM A : 0.453791E-01 0.907582E-03 0.1 %
non-local psp FFM B : 0.136976E+00 0.273951E-02 0.4 %
>>> JOB COMPLETED AT Sun Sep 16 10:23:57 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -44.59544170 -2.5D-04 0.00467 0.00262 0.01213 0.02885 293.6
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 1.20201 0.00467
2 Stretch 1 4 1.02126 -0.00006
3 Stretch 2 3 1.45981 -0.00345
4 Bend 1 2 3 108.84290 0.00275
5 Bend 2 1 4 105.38845 -0.00006
6 Torsion 3 2 1 4 179.85906 -0.00007
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Sep 16 10:23:57 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:24:05 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459542486E+02 -0.32472E-04 0.28659E-02
20 -0.4459551091E+02 -0.17235E-05 0.53932E-05
30 -0.4459551620E+02 -0.11266E-06 0.43057E-06
40 -0.4459551629E+02 -0.83097E-07 0.73536E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:24:46 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459551629E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1021777953E+02 ( -0.11353E+01/electron)
hartree energy : 0.7478312292E+02 ( 0.83092E+01/electron)
exc-corr energy : -0.9915988587E+01 ( -0.11018E+01/electron)
ion-ion energy : 0.3745094620E+02 ( 0.93627E+01/ion)
kinetic (planewave) : 0.3133411931E+02 ( 0.34816E+01/electron)
V_local (planewave) : -0.1811444817E+03 ( -0.20127E+02/electron)
V_nl (planewave) : 0.2896765561E+01 ( 0.32186E+00/electron)
V_Coul (planewave) : 0.1495662458E+03 ( 0.16618E+02/electron)
V_xc. (planewave) : -0.1287042856E+02 ( -0.14300E+01/electron)
Virial Coefficient : -0.1326091167E+01
orbital energies:
-0.2806254E+00 ( -7.636eV)
-0.3335028E+00 ( -9.075eV)
-0.3358911E+00 ( -9.140eV)
-0.4460716E+00 ( -12.138eV)
-0.4604367E+00 ( -12.529eV)
-0.4958911E+00 ( -13.494eV)
-0.6445744E+00 ( -17.540eV)
-0.9922949E+00 ( -27.002eV)
-0.1119602E+01 ( -30.466eV)
Total PSPW energy : -0.4459551629E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0487, 0.0577, -0.0014 )
spin down ( 0.0487, 0.0577, -0.0014 )
total ( 0.0487, 0.0577, -0.0014 )
ionic ( 0.0078, 0.0114, -0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7355, -0.8341, 0.0234 ) au
|mu| = 1.1123 au, 2.8269 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.745151E+01
main loop : 0.414693E+02
epilogue : 0.206843E+00
total : 0.491276E+02
cputime/step: 0.584074E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.491314E+02 0.691992E+00 100.0 %
i/o time : 0.375392E+00 0.528721E-02 0.8 %
FFTs : 0.189285E+02 0.266599E+00 38.5 %
dot products : 0.682211E+00 0.960860E-02 1.4 %
geodesic : 0.248953E+01 0.350638E-01 5.1 %
ffm_dgemm : 0.166869E+00 0.235027E-02 0.3 %
fmf_dgemm : 0.222155E+01 0.312894E-01 4.5 %
mmm_dgemm : 0.171018E-02 0.240870E-04 0.0 %
m_diagonalize : 0.177765E-02 0.250373E-04 0.0 %
exchange correlation : 0.100351E+02 0.141339E+00 20.4 %
local pseudopotentials : 0.141491E+00 0.199283E-02 0.3 %
non-local pseudopotentials : 0.101328E+01 0.142715E-01 2.1 %
structure factors : 0.854451E-01 0.120345E-02 0.2 %
phase factors : 0.169277E-04 0.238419E-06 0.0 %
masking and packing : 0.199522E+01 0.281017E-01 4.1 %
queue fft : 0.110879E+02 0.156167E+00 22.6 %
queue fft (serial) : 0.444119E+01 0.625520E-01 9.0 %
queue fft (message passing): 0.640226E+01 0.901726E-01 13.0 %
non-local psp FFM : 0.386848E+00 0.544856E-02 0.8 %
non-local psp FMF : 0.488668E+00 0.688265E-02 1.0 %
non-local psp FFM A : 0.657477E-01 0.926024E-03 0.1 %
non-local psp FFM B : 0.194934E+00 0.274554E-02 0.4 %
>>> JOB COMPLETED AT Sun Sep 16 10:24:46 2018 <<<
Line search:
step= 1.00 grad=-2.2D-04 hess= 1.5D-04 energy= -44.595516 mode=downhill
new step= 0.75 predicted energy= -44.595525
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -1.02773731 -0.30954662 0.00924309
2 N 7.0000 0.15405799 -0.51679646 0.01479762
3 F 9.0000 0.84375598 0.78195993 -0.02203768
4 H 1.0000 -1.46202449 -1.23132918 0.03301314
Atomic Mass
-----------
N 14.003070
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 66.9470244040
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0302811601 0.0414012934 0.0055916308
****************************************************
* *
* 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 Sun Sep 16 10:24:46 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:24:54 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459551926E+02 -0.19858E-05 0.17322E-03
20 -0.4459552449E+02 -0.94075E-07 0.30272E-06
30 -0.4459552456E+02 -0.70802E-07 0.51793E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:25:22 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459552456E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1022208983E+02 ( -0.11358E+01/electron)
hartree energy : 0.7479601174E+02 ( 0.83107E+01/electron)
exc-corr energy : -0.9916303348E+01 ( -0.11018E+01/electron)
ion-ion energy : 0.3746801020E+02 ( 0.93670E+01/ion)
kinetic (planewave) : 0.3133595083E+02 ( 0.34818E+01/electron)
V_local (planewave) : -0.1811749820E+03 ( -0.20131E+02/electron)
V_nl (planewave) : 0.2895788049E+01 ( 0.32175E+00/electron)
V_Coul (planewave) : 0.1495920235E+03 ( 0.16621E+02/electron)
V_xc. (planewave) : -0.1287087016E+02 ( -0.14301E+01/electron)
Virial Coefficient : -0.1326209659E+01
orbital energies:
-0.2799160E+00 ( -7.617eV)
-0.3343217E+00 ( -9.097eV)
-0.3363765E+00 ( -9.153eV)
-0.4462277E+00 ( -12.143eV)
-0.4602159E+00 ( -12.523eV)
-0.4967006E+00 ( -13.516eV)
-0.6444811E+00 ( -17.537eV)
-0.9918433E+00 ( -26.990eV)
-0.1120962E+01 ( -30.503eV)
Total PSPW energy : -0.4459552456E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0485, 0.0576, -0.0014 )
spin down ( 0.0485, 0.0576, -0.0014 )
total ( 0.0485, 0.0576, -0.0014 )
ionic ( 0.0080, 0.0116, -0.0001 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7289, -0.8278, 0.0232 ) au
|mu| = 1.1032 au, 2.8040 Debye
Translation force removed: ( 0.00203 -0.00062 -0.00025)
============= Ion Gradients =================
Ion Forces:
1 N ( 0.002753 0.001062 0.000034 )
2 N ( -0.004252 0.000095 0.000367 )
3 F ( 0.001480 -0.000818 -0.000332 )
4 H ( -0.003571 -0.000332 0.000345 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.654840E-02
|F|/nion = 0.163710E-02
max|Fatom|= 0.426845E-02 ( 0.219eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.748385E+01
main loop : 0.287910E+02
epilogue : 0.205678E+00
total : 0.364806E+02
cputime/step: 0.587572E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.364844E+02 0.744580E+00 100.0 %
i/o time : 0.354785E+00 0.724051E-02 1.0 %
FFTs : 0.130562E+02 0.266454E+00 35.8 %
dot products : 0.439362E+00 0.896657E-02 1.2 %
geodesic : 0.171589E+01 0.350181E-01 4.7 %
ffm_dgemm : 0.111421E+00 0.227390E-02 0.3 %
fmf_dgemm : 0.156774E+01 0.319946E-01 4.3 %
mmm_dgemm : 0.111198E-02 0.226936E-04 0.0 %
m_diagonalize : 0.123405E-02 0.251847E-04 0.0 %
exchange correlation : 0.691474E+01 0.141117E+00 19.0 %
local pseudopotentials : 0.264337E+00 0.539463E-02 0.7 %
non-local pseudopotentials : 0.721126E+00 0.147169E-01 2.0 %
structure factors : 0.609161E-01 0.124319E-02 0.2 %
phase factors : 0.147820E-04 0.301672E-06 0.0 %
masking and packing : 0.134962E+01 0.275433E-01 3.7 %
queue fft : 0.753094E+01 0.153693E+00 20.6 %
queue fft (serial) : 0.320254E+01 0.653580E-01 8.8 %
queue fft (message passing): 0.416464E+01 0.849926E-01 11.4 %
non-local psp FFM : 0.249537E+00 0.509259E-02 0.7 %
non-local psp FMF : 0.352811E+00 0.720023E-02 1.0 %
non-local psp FFM A : 0.437378E-01 0.892609E-03 0.1 %
non-local psp FFM B : 0.133310E+00 0.272061E-02 0.4 %
>>> JOB COMPLETED AT Sun Sep 16 10:25:23 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -44.59552456 -8.3D-05 0.00237 0.00145 0.00681 0.01739 379.3
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 1.19984 0.00237
2 Stretch 1 4 1.01924 -0.00221
3 Stretch 2 3 1.47099 -0.00112
4 Bend 1 2 3 108.01054 -0.00073
5 Bend 2 1 4 105.26935 -0.00063
6 Torsion 3 2 1 4 179.86255 0.00008
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Sep 16 10:25:23 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:25:31 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459553144E+02 -0.63138E-05 0.88991E-03
20 -0.4459554843E+02 -0.43991E-06 0.12625E-05
30 -0.4459554959E+02 -0.86104E-07 0.77713E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:26:05 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459554959E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1021417865E+02 ( -0.11349E+01/electron)
hartree energy : 0.7475259236E+02 ( 0.83058E+01/electron)
exc-corr energy : -0.9915505453E+01 ( -0.11017E+01/electron)
ion-ion energy : 0.3741696769E+02 ( 0.93542E+01/ion)
kinetic (planewave) : 0.3133553410E+02 ( 0.34817E+01/electron)
V_local (planewave) : -0.1810805522E+03 ( -0.20120E+02/electron)
V_nl (planewave) : 0.2895413860E+01 ( 0.32171E+00/electron)
V_Coul (planewave) : 0.1495051847E+03 ( 0.16612E+02/electron)
V_xc. (planewave) : -0.1286975919E+02 ( -0.14300E+01/electron)
Virial Coefficient : -0.1325961530E+01
orbital energies:
-0.2797026E+00 ( -7.611eV)
-0.3334242E+00 ( -9.073eV)
-0.3358158E+00 ( -9.138eV)
-0.4461386E+00 ( -12.140eV)
-0.4601157E+00 ( -12.520eV)
-0.4960006E+00 ( -13.497eV)
-0.6441397E+00 ( -17.528eV)
-0.9931818E+00 ( -27.026eV)
-0.1118570E+01 ( -30.438eV)
Total PSPW energy : -0.4459554959E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0518, 0.0599, -0.0013 )
spin down ( 0.0518, 0.0599, -0.0013 )
total ( 0.0518, 0.0599, -0.0013 )
ionic ( 0.0104, 0.0133, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7466, -0.8394, 0.0233 ) au
|mu| = 1.1236 au, 2.8558 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.764498E+01
main loop : 0.343079E+02
epilogue : 0.205751E+00
total : 0.421586E+02
cputime/step: 0.581489E+00 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.421624E+02 0.714618E+00 100.0 %
i/o time : 0.375714E+00 0.636803E-02 0.9 %
FFTs : 0.158931E+02 0.269374E+00 37.7 %
dot products : 0.649699E+00 0.110118E-01 1.5 %
geodesic : 0.206463E+01 0.349937E-01 4.9 %
ffm_dgemm : 0.151079E+00 0.256066E-02 0.4 %
fmf_dgemm : 0.179967E+01 0.305029E-01 4.3 %
mmm_dgemm : 0.133014E-02 0.225447E-04 0.0 %
m_diagonalize : 0.145888E-02 0.247268E-04 0.0 %
exchange correlation : 0.839592E+01 0.142304E+00 19.9 %
local pseudopotentials : 0.140930E+00 0.238864E-02 0.3 %
non-local pseudopotentials : 0.844944E+00 0.143211E-01 2.0 %
structure factors : 0.682809E-01 0.115730E-02 0.2 %
phase factors : 0.228882E-04 0.387935E-06 0.0 %
masking and packing : 0.157619E+01 0.267150E-01 3.7 %
queue fft : 0.898877E+01 0.152352E+00 21.3 %
queue fft (serial) : 0.365136E+01 0.618875E-01 8.7 %
queue fft (message passing): 0.514448E+01 0.871947E-01 12.2 %
non-local psp FFM : 0.333809E+00 0.565777E-02 0.8 %
non-local psp FMF : 0.401160E+00 0.679932E-02 1.0 %
non-local psp FFM A : 0.539901E-01 0.915086E-03 0.1 %
non-local psp FFM B : 0.161875E+00 0.274365E-02 0.4 %
>>> JOB COMPLETED AT Sun Sep 16 10:26:05 2018 <<<
Line search:
step= 1.00 grad=-4.7D-05 hess= 2.2D-05 energy= -44.595550 mode=accept
new step= 1.00 predicted energy= -44.595550
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -1.02621902 -0.31105027 0.00973671
2 N 7.0000 0.15279606 -0.51679506 0.01515380
3 F 9.0000 0.84738435 0.78562618 -0.02247261
4 H 1.0000 -1.46590922 -1.23349318 0.03259827
Atomic Mass
-----------
N 14.003070
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 66.8655313240
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0880407963 0.0797939183 0.0086518493
****************************************************
* *
* 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 Sun Sep 16 10:26:05 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:26:13 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459554963E+02 -0.36798E-07 0.50719E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:26:15 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459554963E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1021417692E+02 ( -0.11349E+01/electron)
hartree energy : 0.7475259422E+02 ( 0.83058E+01/electron)
exc-corr energy : -0.9915505795E+01 ( -0.11017E+01/electron)
ion-ion energy : 0.3741696769E+02 ( 0.93542E+01/ion)
kinetic (planewave) : 0.3133553722E+02 ( 0.34817E+01/electron)
V_local (planewave) : -0.1810805587E+03 ( -0.20120E+02/electron)
V_nl (planewave) : 0.2895415755E+01 ( 0.32171E+00/electron)
V_Coul (planewave) : 0.1495051884E+03 ( 0.16612E+02/electron)
V_xc. (planewave) : -0.1286975962E+02 ( -0.14300E+01/electron)
Virial Coefficient : -0.1325961443E+01
orbital energies:
-0.2797026E+00 ( -7.611eV)
-0.3334239E+00 ( -9.073eV)
-0.3358155E+00 ( -9.138eV)
-0.4461387E+00 ( -12.140eV)
-0.4601158E+00 ( -12.520eV)
-0.4960005E+00 ( -13.497eV)
-0.6441396E+00 ( -17.528eV)
-0.9931818E+00 ( -27.026eV)
-0.1118570E+01 ( -30.438eV)
Total PSPW energy : -0.4459554963E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0518, 0.0599, -0.0013 )
spin down ( 0.0518, 0.0599, -0.0013 )
total ( 0.0518, 0.0599, -0.0013 )
ionic ( 0.0104, 0.0133, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7466, -0.8394, 0.0233 ) au
|mu| = 1.1236 au, 2.8558 Debye
Translation force removed: ( 0.00171 -0.00099 -0.00024)
============= Ion Gradients =================
Ion Forces:
1 N ( -0.000589 0.001182 -0.000037 )
2 N ( -0.000329 -0.000170 0.000321 )
3 F ( 0.000891 -0.000940 -0.000247 )
4 H ( -0.002038 0.001847 0.000361 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.337948E-02
|F|/nion = 0.844869E-03
max|Fatom|= 0.277450E-02 ( 0.143eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.751322E+01
main loop : 0.315810E+01
epilogue : 0.204336E+00
total : 0.108757E+02
cputime/step: 0.631621E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.108794E+02 0.217589E+01 100.0 %
i/o time : 0.352580E+00 0.705160E-01 3.2 %
FFTs : 0.152014E+01 0.304028E+00 14.0 %
dot products : 0.121173E+00 0.242346E-01 1.1 %
geodesic : 0.764711E-01 0.152942E-01 0.7 %
ffm_dgemm : 0.661016E-02 0.132203E-02 0.1 %
fmf_dgemm : 0.585668E-01 0.117134E-01 0.5 %
mmm_dgemm : 0.510216E-04 0.102043E-04 0.0 %
m_diagonalize : 0.789155E-04 0.157831E-04 0.0 %
exchange correlation : 0.734509E+00 0.146902E+00 6.8 %
local pseudopotentials : 0.267636E+00 0.535272E-01 2.5 %
non-local pseudopotentials : 0.915580E-01 0.183116E-01 0.8 %
structure factors : 0.868439E-02 0.173688E-02 0.1 %
phase factors : 0.159730E-04 0.319461E-05 0.0 %
masking and packing : 0.180588E+00 0.361177E-01 1.7 %
queue fft : 0.734293E+00 0.146859E+00 6.7 %
queue fft (serial) : 0.218296E+00 0.436593E-01 2.0 %
queue fft (message passing): 0.501974E+00 0.100395E+00 4.6 %
non-local psp FFM : 0.384998E-01 0.769997E-02 0.4 %
non-local psp FMF : 0.233915E-01 0.467830E-02 0.2 %
non-local psp FFM A : 0.442218E-02 0.884437E-03 0.0 %
non-local psp FFM B : 0.125127E-01 0.250254E-02 0.1 %
>>> JOB COMPLETED AT Sun Sep 16 10:26:16 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -44.59554963 -2.5D-05 0.00042 0.00024 0.00398 0.00734 432.3
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 1.19684 -0.00042
2 Stretch 1 4 1.02213 -0.00018
3 Stretch 2 3 1.47654 -0.00012
4 Bend 1 2 3 108.15923 0.00008
5 Bend 2 1 4 105.57625 -0.00033
6 Torsion 3 2 1 4 179.78093 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Sep 16 10:26:16 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:26:23 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459554911E+02 -0.72119E-06 0.55482E-04
20 -0.4459555096E+02 -0.38410E-07 0.14567E-06
30 -0.4459555099E+02 -0.29931E-07 0.25809E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:26:52 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459555099E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1021150329E+02 ( -0.11346E+01/electron)
hartree energy : 0.7473998660E+02 ( 0.83044E+01/electron)
exc-corr energy : -0.9914752509E+01 ( -0.11016E+01/electron)
ion-ion energy : 0.3740193038E+02 ( 0.93505E+01/ion)
kinetic (planewave) : 0.3133275894E+02 ( 0.34814E+01/electron)
V_local (planewave) : -0.1810512309E+03 ( -0.20117E+02/electron)
V_nl (planewave) : 0.2895756475E+01 ( 0.32175E+00/electron)
V_Coul (planewave) : 0.1494799732E+03 ( 0.16609E+02/electron)
V_xc. (planewave) : -0.1286876103E+02 ( -0.14299E+01/electron)
Virial Coefficient : -0.1325905016E+01
orbital energies:
-0.2796741E+00 ( -7.610eV)
-0.3332180E+00 ( -9.067eV)
-0.3356837E+00 ( -9.134eV)
-0.4459516E+00 ( -12.135eV)
-0.4599886E+00 ( -12.517eV)
-0.4959210E+00 ( -13.495eV)
-0.6442140E+00 ( -17.530eV)
-0.9929252E+00 ( -27.019eV)
-0.1118175E+01 ( -30.427eV)
Total PSPW energy : -0.4459555099E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0529, 0.0602, -0.0013 )
spin down ( 0.0529, 0.0602, -0.0013 )
total ( 0.0529, 0.0602, -0.0013 )
ionic ( 0.0113, 0.0135, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7490, -0.8410, 0.0234 ) au
|mu| = 1.1264 au, 2.8629 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.741384E+01
main loop : 0.288766E+02
epilogue : 0.170748E+00
total : 0.364612E+02
cputime/step: 0.577532E+00 ( 50 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.364649E+02 0.729298E+00 100.0 %
i/o time : 0.338266E+00 0.676532E-02 0.9 %
FFTs : 0.138093E+02 0.276186E+00 37.9 %
dot products : 0.693450E+00 0.138690E-01 1.9 %
geodesic : 0.161450E+01 0.322899E-01 4.4 %
ffm_dgemm : 0.140077E+00 0.280153E-02 0.4 %
fmf_dgemm : 0.129726E+01 0.259452E-01 3.6 %
mmm_dgemm : 0.995159E-03 0.199032E-04 0.0 %
m_diagonalize : 0.100111E-02 0.200223E-04 0.0 %
exchange correlation : 0.713543E+01 0.142709E+00 19.6 %
local pseudopotentials : 0.140569E+00 0.281138E-02 0.4 %
non-local pseudopotentials : 0.707630E+00 0.141526E-01 1.9 %
structure factors : 0.559186E-01 0.111837E-02 0.2 %
phase factors : 0.188351E-04 0.376701E-06 0.0 %
masking and packing : 0.143752E+01 0.287504E-01 3.9 %
queue fft : 0.752140E+01 0.150428E+00 20.6 %
queue fft (serial) : 0.271446E+01 0.542891E-01 7.4 %
queue fft (message passing): 0.465098E+01 0.930196E-01 12.8 %
non-local psp FFM : 0.318622E+00 0.637244E-02 0.9 %
non-local psp FMF : 0.303582E+00 0.607164E-02 0.8 %
non-local psp FFM A : 0.451030E-01 0.902060E-03 0.1 %
non-local psp FFM B : 0.132566E+00 0.265133E-02 0.4 %
>>> JOB COMPLETED AT Sun Sep 16 10:26:52 2018 <<<
Line search:
step= 1.00 grad=-2.9D-06 hess= 1.5D-06 energy= -44.595551 mode=accept
new step= 1.00 predicted energy= -44.595551
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -1.02535925 -0.31195668 0.00980575
2 N 7.0000 0.15401155 -0.51713102 0.01520694
3 F 9.0000 0.84744747 0.78680806 -0.02254208
4 H 1.0000 -1.46804761 -1.23343271 0.03254556
Atomic Mass
-----------
N 14.003070
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 66.8399789466
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1125251443 0.0835750727 0.0089868820
****************************************************
* *
* 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 Sun Sep 16 10:26:52 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:27:00 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459555101E+02 -0.13127E-07 0.25808E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:27:03 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459555101E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1021150326E+02 ( -0.11346E+01/electron)
hartree energy : 0.7473998651E+02 ( 0.83044E+01/electron)
exc-corr energy : -0.9914751950E+01 ( -0.11016E+01/electron)
ion-ion energy : 0.3740193038E+02 ( 0.93505E+01/ion)
kinetic (planewave) : 0.3133275492E+02 ( 0.34814E+01/electron)
V_local (planewave) : -0.1810512290E+03 ( -0.20117E+02/electron)
V_nl (planewave) : 0.2895758099E+01 ( 0.32175E+00/electron)
V_Coul (planewave) : 0.1494799730E+03 ( 0.16609E+02/electron)
V_xc. (planewave) : -0.1286876033E+02 ( -0.14299E+01/electron)
Virial Coefficient : -0.1325905056E+01
orbital energies:
-0.2796743E+00 ( -7.610eV)
-0.3332180E+00 ( -9.067eV)
-0.3356836E+00 ( -9.134eV)
-0.4459516E+00 ( -12.135eV)
-0.4599888E+00 ( -12.517eV)
-0.4959209E+00 ( -13.495eV)
-0.6442141E+00 ( -17.530eV)
-0.9929253E+00 ( -27.019eV)
-0.1118175E+01 ( -30.427eV)
Total PSPW energy : -0.4459555101E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0529, 0.0602, -0.0013 )
spin down ( 0.0529, 0.0602, -0.0013 )
total ( 0.0529, 0.0602, -0.0013 )
ionic ( 0.0113, 0.0135, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7490, -0.8410, 0.0234 ) au
|mu| = 1.1264 au, 2.8629 Debye
Translation force removed: ( 0.00160 -0.00107 -0.00028)
============= Ion Gradients =================
Ion Forces:
1 N ( -0.000209 0.001110 -0.000005 )
2 N ( -0.000936 0.000030 0.000337 )
3 F ( 0.000994 -0.001069 -0.000288 )
4 H ( -0.001430 0.002170 0.000407 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.337629E-02
|F|/nion = 0.844072E-03
max|Fatom|= 0.263048E-02 ( 0.135eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.741007E+01
main loop : 0.318024E+01
epilogue : 0.172019E+00
total : 0.107623E+02
cputime/step: 0.636048E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.107663E+02 0.215326E+01 100.0 %
i/o time : 0.309210E+00 0.618420E-01 2.9 %
FFTs : 0.159316E+01 0.318631E+00 14.8 %
dot products : 0.134065E+00 0.268131E-01 1.2 %
geodesic : 0.705254E-01 0.141051E-01 0.7 %
ffm_dgemm : 0.454593E-02 0.909185E-03 0.0 %
fmf_dgemm : 0.586758E-01 0.117352E-01 0.5 %
mmm_dgemm : 0.438690E-04 0.877380E-05 0.0 %
m_diagonalize : 0.102043E-03 0.204086E-04 0.0 %
exchange correlation : 0.717749E+00 0.143550E+00 6.7 %
local pseudopotentials : 0.273937E+00 0.547873E-01 2.5 %
non-local pseudopotentials : 0.941210E-01 0.188242E-01 0.9 %
structure factors : 0.873446E-02 0.174689E-02 0.1 %
phase factors : 0.140667E-04 0.281334E-05 0.0 %
masking and packing : 0.206073E+00 0.412147E-01 1.9 %
queue fft : 0.753872E+00 0.150774E+00 7.0 %
queue fft (serial) : 0.256070E+00 0.512141E-01 2.4 %
queue fft (message passing): 0.481486E+00 0.962971E-01 4.5 %
non-local psp FFM : 0.330629E-01 0.661259E-02 0.3 %
non-local psp FMF : 0.297563E-01 0.595126E-02 0.3 %
non-local psp FFM A : 0.440501E-02 0.881003E-03 0.0 %
non-local psp FFM B : 0.134587E-01 0.269175E-02 0.1 %
>>> JOB COMPLETED AT Sun Sep 16 10:27:03 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -44.59555101 -1.4D-06 0.00031 0.00016 0.00165 0.00404 479.6
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 1.19710 0.00031
2 Stretch 1 4 1.02255 0.00025
3 Stretch 2 3 1.47734 0.00007
4 Bend 1 2 3 108.12188 -0.00003
5 Bend 2 1 4 105.78112 0.00002
6 Torsion 3 2 1 4 179.77201 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Sep 16 10:27:03 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:27:11 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459555122E+02 -0.16408E-07 0.11426E-05
20 -0.4459555123E+02 -0.11963E-07 0.11570E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:27:26 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459555123E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1021219631E+02 ( -0.11347E+01/electron)
hartree energy : 0.7474416222E+02 ( 0.83049E+01/electron)
exc-corr energy : -0.9915105405E+01 ( -0.11017E+01/electron)
ion-ion energy : 0.3740668716E+02 ( 0.93517E+01/ion)
kinetic (planewave) : 0.3133433357E+02 ( 0.34816E+01/electron)
V_local (planewave) : -0.1810610427E+03 ( -0.20118E+02/electron)
V_nl (planewave) : 0.2895413876E+01 ( 0.32171E+00/electron)
V_Coul (planewave) : 0.1494883244E+03 ( 0.16610E+02/electron)
V_xc. (planewave) : -0.1286922555E+02 ( -0.14299E+01/electron)
Virial Coefficient : -0.1325910755E+01
orbital energies:
-0.2796381E+00 ( -7.609eV)
-0.3332317E+00 ( -9.068eV)
-0.3357037E+00 ( -9.135eV)
-0.4460083E+00 ( -12.137eV)
-0.4600076E+00 ( -12.518eV)
-0.4959777E+00 ( -13.496eV)
-0.6442695E+00 ( -17.532eV)
-0.9930197E+00 ( -27.022eV)
-0.1118242E+01 ( -30.429eV)
Total PSPW energy : -0.4459555123E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0528, 0.0601, -0.0013 )
spin down ( 0.0528, 0.0601, -0.0013 )
total ( 0.0528, 0.0601, -0.0013 )
ionic ( 0.0112, 0.0134, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7490, -0.8408, 0.0234 ) au
|mu| = 1.1263 au, 2.8625 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.739635E+01
main loop : 0.156811E+02
epilogue : 0.203396E+00
total : 0.232809E+02
cputime/step: 0.580782E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.232847E+02 0.862398E+00 100.0 %
i/o time : 0.337752E+00 0.125093E-01 1.5 %
FFTs : 0.765415E+01 0.283487E+00 32.9 %
dot products : 0.396483E+00 0.146846E-01 1.7 %
geodesic : 0.833568E+00 0.308729E-01 3.6 %
ffm_dgemm : 0.744822E-01 0.275860E-02 0.3 %
fmf_dgemm : 0.651935E+00 0.241457E-01 2.8 %
mmm_dgemm : 0.530720E-03 0.196563E-04 0.0 %
m_diagonalize : 0.537393E-03 0.199035E-04 0.0 %
exchange correlation : 0.387070E+01 0.143359E+00 16.6 %
local pseudopotentials : 0.940161E-01 0.348208E-02 0.4 %
non-local pseudopotentials : 0.383157E+00 0.141910E-01 1.6 %
structure factors : 0.305209E-01 0.113040E-02 0.1 %
phase factors : 0.150204E-04 0.556310E-06 0.0 %
masking and packing : 0.845350E+00 0.313093E-01 3.6 %
queue fft : 0.408384E+01 0.151253E+00 17.5 %
queue fft (serial) : 0.139942E+01 0.518304E-01 6.0 %
queue fft (message passing): 0.259953E+01 0.962791E-01 11.2 %
non-local psp FFM : 0.178578E+00 0.661401E-02 0.8 %
non-local psp FMF : 0.159276E+00 0.589911E-02 0.7 %
non-local psp FFM A : 0.246141E-01 0.911632E-03 0.1 %
non-local psp FFM B : 0.719023E-01 0.266305E-02 0.3 %
>>> JOB COMPLETED AT Sun Sep 16 10:27:26 2018 <<<
Line search:
step= 1.00 grad=-3.0D-07 hess= 7.0D-08 energy= -44.595551 mode=downhill
new step= 2.12 predicted energy= -44.595551
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -1.02534171 -0.31212770 0.00990892
2 N 7.0000 0.15365943 -0.51698895 0.01527773
3 F 9.0000 0.84728816 0.78650030 -0.02260514
4 H 1.0000 -1.46755372 -1.23309598 0.03243466
Atomic Mass
-----------
N 14.003070
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 66.8575635936
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1063231474 0.0785939711 0.0100059655
****************************************************
* *
* 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 Sun Sep 16 10:27:26 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:27:34 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459555109E+02 -0.17368E-07 0.14156E-05
20 -0.4459555111E+02 -0.12569E-07 0.11749E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:27:49 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459555111E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1021302804E+02 ( -0.11348E+01/electron)
hartree energy : 0.7474876199E+02 ( 0.83054E+01/electron)
exc-corr energy : -0.9915496338E+01 ( -0.11017E+01/electron)
ion-ion energy : 0.3741199523E+02 ( 0.93530E+01/ion)
kinetic (planewave) : 0.3133611364E+02 ( 0.34818E+01/electron)
V_local (planewave) : -0.1810718974E+03 ( -0.20119E+02/electron)
V_nl (planewave) : 0.2894971792E+01 ( 0.32166E+00/electron)
V_Coul (planewave) : 0.1494975240E+03 ( 0.16611E+02/electron)
V_xc. (planewave) : -0.1286974003E+02 ( -0.14300E+01/electron)
Virial Coefficient : -0.1325918784E+01
orbital energies:
-0.2795996E+00 ( -7.608eV)
-0.3332461E+00 ( -9.068eV)
-0.3357263E+00 ( -9.136eV)
-0.4460772E+00 ( -12.138eV)
-0.4600316E+00 ( -12.518eV)
-0.4960450E+00 ( -13.498eV)
-0.6443375E+00 ( -17.533eV)
-0.9931314E+00 ( -27.025eV)
-0.1118319E+01 ( -30.431eV)
Total PSPW energy : -0.4459555111E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0526, 0.0600, -0.0013 )
spin down ( 0.0526, 0.0600, -0.0013 )
total ( 0.0526, 0.0600, -0.0013 )
ionic ( 0.0110, 0.0133, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7490, -0.8406, 0.0234 ) au
|mu| = 1.1261 au, 2.8621 Debye
Translation force removed: ( 0.00164 -0.00097 -0.00028)
============= Ion Gradients =================
Ion Forces:
1 N ( -0.000602 0.001478 -0.000039 )
2 N ( -0.000408 -0.000286 0.000327 )
3 F ( 0.000927 -0.001050 -0.000257 )
4 H ( -0.001739 0.001633 0.000434 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.328809E-02
|F|/nion = 0.822023E-03
max|Fatom|= 0.242492E-02 ( 0.125eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.707364E+01
main loop : 0.158799E+02
epilogue : 0.207616E+00
total : 0.231611E+02
cputime/step: 0.588144E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.231651E+02 0.857966E+00 100.0 %
i/o time : 0.349455E+00 0.129428E-01 1.5 %
FFTs : 0.769943E+01 0.285164E+00 33.2 %
dot products : 0.381283E+00 0.141216E-01 1.6 %
geodesic : 0.841632E+00 0.311716E-01 3.6 %
ffm_dgemm : 0.688639E-01 0.255051E-02 0.3 %
fmf_dgemm : 0.687282E+00 0.254549E-01 3.0 %
mmm_dgemm : 0.520229E-03 0.192678E-04 0.0 %
m_diagonalize : 0.646825E-03 0.239565E-04 0.0 %
exchange correlation : 0.389443E+01 0.144238E+00 16.8 %
local pseudopotentials : 0.262936E+00 0.973837E-02 1.1 %
non-local pseudopotentials : 0.404040E+00 0.149645E-01 1.7 %
structure factors : 0.328395E-01 0.121628E-02 0.1 %
phase factors : 0.138283E-04 0.512158E-06 0.0 %
masking and packing : 0.821553E+00 0.304279E-01 3.5 %
queue fft : 0.404763E+01 0.149912E+00 17.5 %
queue fft (serial) : 0.144792E+01 0.536268E-01 6.3 %
queue fft (message passing): 0.251464E+01 0.931347E-01 10.9 %
non-local psp FFM : 0.181501E+00 0.672225E-02 0.8 %
non-local psp FMF : 0.155353E+00 0.575382E-02 0.7 %
non-local psp FFM A : 0.239796E-01 0.888135E-03 0.1 %
non-local psp FFM B : 0.713737E-01 0.264347E-02 0.3 %
>>> JOB COMPLETED AT Sun Sep 16 10:27:50 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -44.59555111 -1.0D-07 0.00030 0.00016 0.00045 0.00093 526.0
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 1.19668 -0.00030
2 Stretch 1 4 1.02188 -0.00023
3 Stretch 2 3 1.47704 -0.00004
4 Bend 1 2 3 108.14837 0.00003
5 Bend 2 1 4 105.78126 -0.00005
6 Torsion 3 2 1 4 179.75432 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -44.59555111 -1.0D-07 0.00030 0.00016 0.00045 0.00093 526.0
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 1.19668 -0.00030
2 Stretch 1 4 1.02188 -0.00023
3 Stretch 2 3 1.47704 -0.00004
4 Bend 1 2 3 108.14837 0.00003
5 Bend 2 1 4 105.78126 -0.00005
6 Torsion 3 2 1 4 179.75432 -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 -1.02534171 -0.31212770 0.00990892
2 N 7.0000 0.15365943 -0.51698895 0.01527773
3 F 9.0000 0.84728816 0.78650030 -0.02260514
4 H 1.0000 -1.46755372 -1.23309598 0.03243466
Atomic Mass
-----------
N 14.003070
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 66.8575635936
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1063231474 0.0785939711 0.0100059655
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 1.19668 -0.00123
2 Stretch 1 4 1.02188 -0.00567
3 Stretch 2 3 1.47704 0.03500
4 Bend 1 2 3 108.14837 0.09916
5 Bend 2 1 4 105.78126 -0.04580
6 Torsion 3 2 1 4 179.75432 -0.24568
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 N | 2.26140 | 1.19668
4 H | 1 N | 1.93108 | 1.02188
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 N | 1 N | 4 H | 105.78
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Task times cpu: 477.5s wall: 526.0s
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 Sun Sep 16 10:27:50 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:27:57 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459555111E+02 -0.52827E-08 0.77629E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:28:00 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459555111E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1021303201E+02 ( -0.11348E+01/electron)
hartree energy : 0.7474875783E+02 ( 0.83054E+01/electron)
exc-corr energy : -0.9915495610E+01 ( -0.11017E+01/electron)
ion-ion energy : 0.3741199523E+02 ( 0.93530E+01/ion)
kinetic (planewave) : 0.3133610994E+02 ( 0.34818E+01/electron)
V_local (planewave) : -0.1810718887E+03 ( -0.20119E+02/electron)
V_nl (planewave) : 0.2894970194E+01 ( 0.32166E+00/electron)
V_Coul (planewave) : 0.1494975157E+03 ( 0.16611E+02/electron)
V_xc. (planewave) : -0.1286973910E+02 ( -0.14300E+01/electron)
Virial Coefficient : -0.1325918949E+01
orbital energies:
-0.2795999E+00 ( -7.608eV)
-0.3332460E+00 ( -9.068eV)
-0.3357263E+00 ( -9.136eV)
-0.4460775E+00 ( -12.138eV)
-0.4600319E+00 ( -12.518eV)
-0.4960452E+00 ( -13.498eV)
-0.6443379E+00 ( -17.533eV)
-0.9931319E+00 ( -27.025eV)
-0.1118319E+01 ( -30.431eV)
Total PSPW energy : -0.4459555111E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0526, 0.0600, -0.0013 )
spin down ( 0.0526, 0.0600, -0.0013 )
total ( 0.0526, 0.0600, -0.0013 )
ionic ( 0.0110, 0.0133, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7490, -0.8406, 0.0234 ) au
|mu| = 1.1261 au, 2.8621 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.753431E+01
main loop : 0.298462E+01
epilogue : 0.207606E+00
total : 0.107265E+02
cputime/step: 0.596923E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.107305E+02 0.214610E+01 100.0 %
i/o time : 0.377885E+00 0.755770E-01 3.5 %
FFTs : 0.144401E+01 0.288801E+00 13.5 %
dot products : 0.395016E-01 0.790033E-02 0.4 %
geodesic : 0.748742E-01 0.149748E-01 0.7 %
ffm_dgemm : 0.453401E-02 0.906801E-03 0.0 %
fmf_dgemm : 0.701575E-01 0.140315E-01 0.7 %
mmm_dgemm : 0.483990E-04 0.967979E-05 0.0 %
m_diagonalize : 0.120163E-03 0.240326E-04 0.0 %
exchange correlation : 0.714497E+00 0.142899E+00 6.7 %
local pseudopotentials : 0.141338E+00 0.282676E-01 1.3 %
non-local pseudopotentials : 0.714321E-01 0.142864E-01 0.7 %
structure factors : 0.748824E-02 0.149765E-02 0.1 %
phase factors : 0.131130E-04 0.262260E-05 0.0 %
masking and packing : 0.170754E+00 0.341508E-01 1.6 %
queue fft : 0.783312E+00 0.156662E+00 7.3 %
queue fft (serial) : 0.296636E+00 0.593273E-01 2.8 %
queue fft (message passing): 0.470232E+00 0.940464E-01 4.4 %
non-local psp FFM : 0.291743E-01 0.583487E-02 0.3 %
non-local psp FMF : 0.330637E-01 0.661273E-02 0.3 %
non-local psp FFM A : 0.440573E-02 0.881146E-03 0.0 %
non-local psp FFM B : 0.136907E-01 0.273814E-02 0.1 %
>>> JOB COMPLETED AT Sun Sep 16 10:28:00 2018 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 537.3 date: Sun Sep 16 10:28:01 2018
Fixed ion positions: 2 3 4
Total PSPW energy : -0.4459552001E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459552001E+02
== Timing ==
cputime in seconds
prologue : 0.707356E+01
main loop : 0.299675E+02
epilogue : 0.207738E+00
total : 0.372488E+02
cputime/step: 0.587599E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:28:38 2018 <<<
atom: 1 xyz: 1(-) wall time: 574.6 date: Sun Sep 16 10:28:38 2018
Fixed ion positions: 2 3 4
Total PSPW energy : -0.4459550064E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459550064E+02
== Timing ==
cputime in seconds
prologue : 0.745679E+01
main loop : 0.297833E+02
epilogue : 0.205872E+00
total : 0.374460E+02
cputime/step: 0.583986E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:29:16 2018 <<<
atom: 1 xyz: 2(+) wall time: 612.6 date: Sun Sep 16 10:29:16 2018
Fixed ion positions: 2 3 4
Total PSPW energy : -0.4459553472E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459553472E+02
== Timing ==
cputime in seconds
prologue : 0.754354E+01
main loop : 0.310910E+02
epilogue : 0.206846E+00
total : 0.388413E+02
cputime/step: 0.586622E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:29:56 2018 <<<
atom: 1 xyz: 2(-) wall time: 652.0 date: Sun Sep 16 10:29:56 2018
Fixed ion positions: 2 3 4
Total PSPW energy : -0.4459552493E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459552493E+02
== Timing ==
cputime in seconds
prologue : 0.757164E+01
main loop : 0.311978E+02
epilogue : 0.207195E+00
total : 0.389766E+02
cputime/step: 0.588637E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:30:35 2018 <<<
atom: 1 xyz: 3(+) wall time: 691.6 date: Sun Sep 16 10:30:35 2018
Fixed ion positions: 2 3 4
Total PSPW energy : -0.4459554634E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459554634E+02
== Timing ==
cputime in seconds
prologue : 0.745177E+01
main loop : 0.413533E+02
epilogue : 0.213077E+00
total : 0.490181E+02
cputime/step: 0.582441E+00 ( 71 evalulations, 31 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:31:25 2018 <<<
atom: 1 xyz: 3(-) wall time: 741.1 date: Sun Sep 16 10:31:25 2018
Fixed ion positions: 2 3 4
Total PSPW energy : -0.4459555264E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459555264E+02
== Timing ==
cputime in seconds
prologue : 0.653317E+01
main loop : 0.414718E+02
epilogue : 0.173916E+00
total : 0.481789E+02
cputime/step: 0.584109E+00 ( 71 evalulations, 31 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:32:13 2018 <<<
atom: 2 xyz: 1(+) wall time: 789.9 date: Sun Sep 16 10:32:13 2018
Fixed ion positions: 3 4
Total PSPW energy : -0.4459552666E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459552666E+02
== Timing ==
cputime in seconds
prologue : 0.737740E+01
main loop : 0.310858E+02
epilogue : 0.187639E+00
total : 0.386508E+02
cputime/step: 0.586524E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:32:53 2018 <<<
atom: 2 xyz: 1(-) wall time: 829.1 date: Sun Sep 16 10:32:53 2018
Fixed ion positions: 3 4
Total PSPW energy : -0.4459550214E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459550214E+02
== Timing ==
cputime in seconds
prologue : 0.740541E+01
main loop : 0.310533E+02
epilogue : 0.172226E+00
total : 0.386309E+02
cputime/step: 0.585911E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:33:32 2018 <<<
atom: 2 xyz: 2(+) wall time: 868.3 date: Sun Sep 16 10:33:32 2018
Fixed ion positions: 3 4
Total PSPW energy : -0.4459552270E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459552270E+02
== Timing ==
cputime in seconds
prologue : 0.713689E+01
main loop : 0.300571E+02
epilogue : 0.212154E+00
total : 0.374061E+02
cputime/step: 0.589355E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:34:10 2018 <<<
atom: 2 xyz: 2(-) wall time: 906.2 date: Sun Sep 16 10:34:10 2018
Fixed ion positions: 3 4
Total PSPW energy : -0.4459554795E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459554795E+02
== Timing ==
cputime in seconds
prologue : 0.758866E+01
main loop : 0.302616E+02
epilogue : 0.171197E+00
total : 0.380215E+02
cputime/step: 0.581954E+00 ( 52 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:34:48 2018 <<<
atom: 2 xyz: 3(+) wall time: 944.8 date: Sun Sep 16 10:34:48 2018
Fixed ion positions: 3 4
Total PSPW energy : -0.4459555099E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459555099E+02
== Timing ==
cputime in seconds
prologue : 0.764258E+01
main loop : 0.415564E+02
epilogue : 0.208593E+00
total : 0.494076E+02
cputime/step: 0.585301E+00 ( 71 evalulations, 31 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:35:38 2018 <<<
atom: 2 xyz: 3(-) wall time: 994.7 date: Sun Sep 16 10:35:38 2018
Fixed ion positions: 3 4
Total PSPW energy : -0.4459554982E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459554982E+02
== Timing ==
cputime in seconds
prologue : 0.717888E+01
main loop : 0.419090E+02
epilogue : 0.206639E+00
total : 0.492946E+02
cputime/step: 0.582070E+00 ( 72 evalulations, 31 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:36:28 2018 <<<
atom: 3 xyz: 1(+) wall time: 1044.5 date: Sun Sep 16 10:36:28 2018
Fixed ion positions: 4
Total PSPW energy : -0.4459557062E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459557062E+02
== Timing ==
cputime in seconds
prologue : 0.757999E+01
main loop : 0.298366E+02
epilogue : 0.205642E+00
total : 0.376222E+02
cputime/step: 0.585031E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:37:06 2018 <<<
atom: 3 xyz: 1(-) wall time: 1082.7 date: Sun Sep 16 10:37:06 2018
Fixed ion positions: 4
Total PSPW energy : -0.4459551835E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459551835E+02
== Timing ==
cputime in seconds
prologue : 0.731813E+01
main loop : 0.291490E+02
epilogue : 0.206556E+00
total : 0.366737E+02
cputime/step: 0.582980E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:37:43 2018 <<<
atom: 3 xyz: 2(+) wall time: 1119.9 date: Sun Sep 16 10:37:43 2018
Fixed ion positions: 4
Total PSPW energy : -0.4459552483E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459552483E+02
== Timing ==
cputime in seconds
prologue : 0.765025E+01
main loop : 0.327296E+02
epilogue : 0.171372E+00
total : 0.405513E+02
cputime/step: 0.584458E+00 ( 56 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:38:25 2018 <<<
atom: 3 xyz: 2(-) wall time: 1161.0 date: Sun Sep 16 10:38:25 2018
Fixed ion positions: 4
Total PSPW energy : -0.4459556399E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459556399E+02
== Timing ==
cputime in seconds
prologue : 0.749931E+01
main loop : 0.317884E+02
epilogue : 0.207898E+00
total : 0.394956E+02
cputime/step: 0.588674E+00 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:39:05 2018 <<<
atom: 3 xyz: 3(+) wall time: 1201.1 date: Sun Sep 16 10:39:05 2018
Fixed ion positions: 4
Total PSPW energy : -0.4459554439E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459554439E+02
== Timing ==
cputime in seconds
prologue : 0.745158E+01
main loop : 0.318572E+02
epilogue : 0.207415E+00
total : 0.395162E+02
cputime/step: 0.589947E+00 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:39:45 2018 <<<
atom: 3 xyz: 3(-) wall time: 1241.1 date: Sun Sep 16 10:39:45 2018
Fixed ion positions: 4
Total PSPW energy : -0.4459555492E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459555492E+02
== Timing ==
cputime in seconds
prologue : 0.689867E+01
main loop : 0.314209E+02
epilogue : 0.209067E+00
total : 0.385286E+02
cputime/step: 0.581869E+00 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:40:24 2018 <<<
atom: 4 xyz: 1(+) wall time: 1280.2 date: Sun Sep 16 10:40:24 2018
Total PSPW energy : -0.4459554380E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459554380E+02
== Timing ==
cputime in seconds
prologue : 0.745315E+01
main loop : 0.177516E+02
epilogue : 0.209273E+00
total : 0.254140E+02
cputime/step: 0.591719E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:40:50 2018 <<<
atom: 4 xyz: 1(-) wall time: 1306.2 date: Sun Sep 16 10:40:50 2018
Total PSPW energy : -0.4459554568E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459554568E+02
== Timing ==
cputime in seconds
prologue : 0.745790E+01
main loop : 0.176701E+02
epilogue : 0.197316E+00
total : 0.253253E+02
cputime/step: 0.589002E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:41:16 2018 <<<
atom: 4 xyz: 2(+) wall time: 1332.1 date: Sun Sep 16 10:41:16 2018
Total PSPW energy : -0.4459554244E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459554244E+02
== Timing ==
cputime in seconds
prologue : 0.685931E+01
main loop : 0.201043E+02
epilogue : 0.206163E+00
total : 0.271698E+02
cputime/step: 0.591303E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:41:43 2018 <<<
atom: 4 xyz: 2(-) wall time: 1359.8 date: Sun Sep 16 10:41:43 2018
Total PSPW energy : -0.4459552917E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459552917E+02
== Timing ==
cputime in seconds
prologue : 0.738899E+01
main loop : 0.202219E+02
epilogue : 0.207736E+00
total : 0.278186E+02
cputime/step: 0.594761E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:42:12 2018 <<<
atom: 4 xyz: 3(+) wall time: 1388.2 date: Sun Sep 16 10:42:12 2018
Total PSPW energy : -0.4459555084E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459555084E+02
== Timing ==
cputime in seconds
prologue : 0.714985E+01
main loop : 0.188531E+02
epilogue : 0.208084E+00
total : 0.262110E+02
cputime/step: 0.589159E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:42:39 2018 <<<
atom: 4 xyz: 3(-) wall time: 1414.9 date: Sun Sep 16 10:42:39 2018
Total PSPW energy : -0.4459554785E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.4459554785E+02
== Timing ==
cputime in seconds
prologue : 0.692067E+01
main loop : 0.198678E+02
epilogue : 0.173516E+00
total : 0.269620E+02
cputime/step: 0.584348E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sun Sep 16 10:43:06 2018 <<<
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.8164 0.0557 -0.0011 -0.6666 0.1691 -0.0045 -0.0850 -0.0849
2 0.0557 0.4265 -0.0084 0.1126 -0.1513 0.0043 -0.0690 0.0115
3 -0.0011 -0.0084 0.0332 -0.0029 0.0026 0.0168 0.0015 -0.0002
4 -0.6666 0.1126 -0.0029 0.7348 -0.1297 0.0072 -0.0220 0.0065
5 0.1691 -0.1513 0.0026 -0.1297 0.3164 -0.0086 0.0127 -0.1483
6 -0.0045 0.0043 0.0168 0.0072 -0.0086 0.0149 -0.0001 0.0036
7 -0.0850 -0.0690 0.0015 -0.0220 0.0127 -0.0001 0.1330 0.0081
8 -0.0849 0.0115 -0.0002 0.0065 -0.1483 0.0036 0.0081 0.1347
9 0.0028 0.0004 0.0046 -0.0002 0.0031 -0.0418 -0.0564 0.0452
10 -0.0851 -0.1036 0.0025 -0.0509 -0.0540 0.0014 0.0038 0.0145
11 -0.1591 -0.3093 0.0066 -0.0035 -0.0155 0.0002 0.0035 0.0086
12 0.0039 0.0067 -0.0409 0.0001 -0.0001 -0.0106 0.0005 0.0010
9 10 11 12
1 0.0028 -0.0851 -0.1591 0.0039
2 0.0004 -0.1036 -0.3093 0.0067
3 0.0046 0.0025 0.0066 -0.0409
4 -0.0002 -0.0509 -0.0035 0.0001
5 0.0031 -0.0540 -0.0155 -0.0001
6 -0.0418 0.0014 0.0002 -0.0106
7 -0.0564 0.0038 0.0035 0.0005
8 0.0452 0.0145 0.0086 0.0010
9 0.0282 -0.0004 -0.0001 0.0067
10 -0.0004 0.1280 0.1452 -0.0036
11 -0.0001 0.1452 0.3067 -0.0068
12 0.0067 -0.0036 -0.0068 0.0360
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.8857 [ -4.2542]
d_dipole_x/ = 0.1835 [ 0.8813]
d_dipole_x/ = -0.0069 [ -0.0331]
d_dipole_x/ = 1.1081 [ 5.3223]
d_dipole_x/ = 0.5913 [ 2.8402]
d_dipole_x/ = -0.0186 [ -0.0892]
d_dipole_x/ = -0.5744 [ -2.7590]
d_dipole_x/ = -0.7875 [ -3.7826]
d_dipole_x/ = 0.0218 [ 0.1048]
d_dipole_x/ = 0.3537 [ 1.6990]
d_dipole_x/ = -0.0054 [ -0.0257]
d_dipole_x/ = -0.0001 [ -0.0004]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.4079 [ -1.9592]
d_dipole_y/ = -0.0020 [ -0.0097]
d_dipole_y/ = -0.0048 [ -0.0230]
d_dipole_y/ = 0.6074 [ 2.9176]
d_dipole_y/ = 0.6384 [ 3.0663]
d_dipole_y/ = -0.0173 [ -0.0829]
d_dipole_y/ = -0.2663 [ -1.2793]
d_dipole_y/ = -0.8530 [ -4.0970]
d_dipole_y/ = 0.0236 [ 0.1135]
d_dipole_y/ = 0.0736 [ 0.3535]
d_dipole_y/ = 0.1659 [ 0.7969]
d_dipole_y/ = 0.0012 [ 0.0057]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0119 [ 0.0569]
d_dipole_z/ = -0.0036 [ -0.0172]
d_dipole_z/ = -0.1248 [ -0.5996]
d_dipole_z/ = -0.0176 [ -0.0844]
d_dipole_z/ = -0.0163 [ -0.0785]
d_dipole_z/ = 0.0398 [ 0.1910]
d_dipole_z/ = 0.0044 [ 0.0210]
d_dipole_z/ = 0.0203 [ 0.0976]
d_dipole_z/ = -0.2020 [ -0.9700]
d_dipole_z/ = -0.0018 [ -0.0087]
d_dipole_z/ = 0.0014 [ 0.0066]
d_dipole_z/ = 0.2198 [ 1.0557]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.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 -1.9376149D+00 -5.8983583D-01 1.8725138D-02 1.4003070D+01
N 2 2.9037421D-01 -9.7696745D-01 2.8870722D-02 1.4003070D+01
F 3 1.6011425D+00 1.4862700D+00 -4.2717519D-02 1.8998400D+01
H 4 -2.7732744D+00 -2.3302135D+00 6.1292619D-02 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.83011D+01
2 3.98001D+00 3.04575D+01
3 -8.01938D-02 -6.01798D-01 2.36960D+00
4 -4.76064D+01 8.04186D+00 -2.07064D-01 5.24761D+01
5 1.20730D+01 -1.08031D+01 1.88069D-01 -9.25989D+00 2.25932D+01
6 -3.22385D-01 3.03882D-01 1.19903D+00 5.13990D-01 -6.11737D-01 1.06237D+00
7 -5.21303D+00 -4.23224D+00 9.46214D-02 -1.34838D+00 7.79776D-01 -4.39924D-03 6.99947D+00
8 -5.20368D+00 7.02832D-01 -1.46224D-02 3.97607D-01 -9.09160D+00 2.18315D-01 4.23892D-01 7.09035D+00
9 1.71270D-01 2.24769D-02 2.83126D-01 -1.26693D-02 1.89565D-01 -2.56126D+00 -2.96739D+00 2.37825D+00 1.48532D+00
10 -2.26555D+01 -2.75662D+01 6.75441D-01 -1.35384D+01 -1.43745D+01 3.83046D-01 8.73352D-01 3.30851D+00 -9.81084D-02 1.27021D+02
11 -4.23428D+01 -8.23291D+01 1.75555D+00 -9.19405D-01 -4.11524D+00 4.73830D-02 7.89655D-01 1.96588D+00 -1.71060D-02 1.44108D+02
12 1.03205D+00 1.78501D+00 -1.08760D+01 3.39409D-02 -1.92747D-02 -2.82098D+00 1.10196D-01 2.25830D-01 1.53667D+00 -3.59377D+00
11 12
----- ----- ----- ----- -----
11 3.04302D+02
12 -6.70158D+00 3.56908D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -270.92 -229.32 -128.16 -75.54 204.51 405.63
1 0.00576 -0.09058 -0.01348 -0.12504 -0.00582 -0.04313
2 0.01059 -0.13435 -0.01396 0.15890 -0.03862 -0.04928
3 -0.09072 0.01494 -0.23843 0.00538 0.00450 0.01721
4 -0.00166 -0.08184 -0.00997 -0.14200 0.00767 -0.02026
5 -0.02623 -0.09987 0.01039 0.05375 0.04699 0.06989
6 0.13436 0.00507 -0.04487 0.01899 0.21107 -0.07666
7 0.05976 -0.09447 -0.03573 -0.02641 -0.07364 -0.08079
8 -0.06093 -0.10175 0.02672 -0.01298 0.08621 0.11517
9 0.15785 -0.00256 -0.05436 -0.00636 -0.05818 0.14266
10 -0.02223 -0.04393 0.00068 -0.20736 0.05575 0.06424
11 0.02369 -0.16249 -0.02207 0.19539 -0.06628 -0.10478
12 -0.08585 0.02175 -0.26941 0.01379 0.08146 -0.03748
7 8 9 10 11 12
Frequency 573.63 723.40 1016.00 1258.56 1666.47 3296.67
1 -0.08130 0.06650 0.00008 0.01508 -0.18143 0.03586
2 -0.08898 0.04914 -0.00236 -0.09512 0.03338 0.05820
3 0.00173 0.00184 -0.07585 0.00209 -0.00080 -0.00142
4 -0.09280 -0.01114 -0.00042 0.03391 0.18464 0.00164
5 -0.04283 -0.19122 -0.00098 0.09945 -0.04826 0.00649
6 0.00545 0.00282 -0.02209 -0.00246 0.00177 -0.00018
7 0.15405 -0.04947 0.00005 0.00390 0.00435 -0.00153
8 0.09450 0.08535 0.00264 -0.02484 0.01211 -0.00225
9 -0.02376 0.01779 0.00991 -0.00062 -0.00021 0.00007
10 -0.09176 -0.36077 -0.00315 -0.76036 -0.09854 -0.46167
11 -0.10015 0.25986 0.02478 0.34589 -0.02211 -0.84435
12 0.00139 -0.01414 0.95017 -0.01026 0.00115 0.02103
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -270.925 || -0.064 0.096 -0.166
2 -229.315 || 0.122 0.026 0.017
3 -128.161 || -0.027 0.050 0.096
4 -75.544 || -0.169 0.161 0.020
5 204.507 || 0.113 -0.138 0.182
6 405.627 || 0.151 -0.167 -0.200
7 573.628 || -1.287 -0.942 0.045
8 723.400 || -1.646 -0.955 -0.002
9 1016.005 || -0.018 0.013 1.035
10 1258.564 || -0.903 0.479 -0.014
11 1666.467 || 1.422 0.638 -0.018
12 3296.671 || -0.824 -0.871 0.022
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -270.925 || 0.001764 0.041 1.720 0.393
2 -229.315 || 0.000681 0.016 0.664 0.152
3 -128.161 || 0.000542 0.012 0.528 0.121
4 -75.544 || 0.002379 0.055 2.320 0.530
5 204.507 || 0.002814 0.065 2.743 0.627
6 405.627 || 0.003934 0.091 3.835 0.876
7 573.628 || 0.110303 2.545 107.529 24.566
8 723.400 || 0.157009 3.622 153.060 34.968
9 1016.005 || 0.046486 1.072 45.317 10.353
10 1258.564 || 0.045254 1.044 44.116 10.079
11 1666.467 || 0.105313 2.430 102.665 23.455
12 3296.671 || 0.062326 1.438 60.758 13.881
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.9228D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.90355D+01
2 4.25935D+00 3.09745D+01
3 -3.44742D-01 -7.53081D-01 1.93627D+00
4 -4.72160D+01 8.19580D+00 -3.28213D-01 5.25629D+01
5 1.19506D+01 -1.06147D+01 6.90401D-01 -9.37730D+00 2.26779D+01
6 -5.06350D-01 3.18634D-01 1.44767D+00 1.79802D-01 -3.37355D-01 1.12412D+00
7 -5.06599D+00 -4.24144D+00 3.40332D-01 -1.43031D+00 1.24644D+00 1.29175D-01 5.23235D+00
8 -4.67941D+00 1.23341D+00 -1.99607D-01 8.78926D-01 -9.21583D+00 1.38084D-01 2.40091D+00 6.06873D+00
9 2.88689D-01 -5.49621D-02 -1.19113D+00 3.97203D-02 1.98054D-02 -9.13317D-01 -2.06471D-01 -7.38753D-02 7.46751D-01
10 -2.20620D+01 -2.80114D+01 1.03081D+00 -1.37204D+01 -1.50037D+01 6.56364D-01 1.49742D+00 3.74217D+00 -3.27700D-01 1.26878D+02
11 -4.01058D+01 -8.12464D+01 1.10029D+00 5.87970D-01 -4.95268D+00 -5.29748D-01 7.39698D-01 3.40557D+00 4.51796D-01 1.44092D+02
12 1.91904D+00 1.85804D+00 -7.44207D+00 3.80749D-01 -1.40197D+00 -5.62097D+00 -8.53644D-01 5.50075D-01 4.60213D+00 -4.86616D+00
11 12
----- ----- ----- ----- -----
11 3.06522D+02
12 -4.08828D+00 2.87113D+01
center of mass
--------------
x = 0.09492853 y = 0.08223401 z = -0.00173506
moments of inertia (a.u.)
------------------
65.407237087947 -63.380428627300 1.853502583686
-63.380428627300 109.831994072974 1.892923783670
1.853502583686 1.892923783670 175.129448371415
Rotational Constants
--------------------
A= 2.948724 cm-1 ( 4.242462 K)
B= 0.388969 cm-1 ( 0.559627 K)
C= 0.343639 cm-1 ( 0.494409 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 12.083 kcal/mol ( 0.019255 au)
Thermal correction to Energy = 14.074 kcal/mol ( 0.022429 au)
Thermal correction to Enthalpy = 14.667 kcal/mol ( 0.023373 au)
Total Entropy = 59.388 cal/mol-K
- Translational = 37.514 cal/mol-K (mol. weight = 48.0124)
- Rotational = 20.933 cal/mol-K (symmetry # = 1)
- Vibrational = 0.940 cal/mol-K
Cv (constant volume heat capacity) = 8.501 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 2.542 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 -0.00 -0.00 0.00
1 -0.11143 -0.10169 -0.00014 0.00099 0.00061 -0.02548
2 0.17626 -0.11547 -0.00230 0.00240 -0.00102 -0.00387
3 0.00006 0.00004 -0.01263 0.25870 0.00998 0.00003
4 -0.13022 -0.09081 -0.00007 0.00139 0.00033 -0.04508
5 0.06812 -0.05282 0.00530 -0.00206 -0.00271 -0.11669
6 0.00009 0.00004 0.26238 0.00012 0.00756 -0.00009
7 -0.01066 -0.16008 0.00018 -0.00191 0.00222 0.07965
8 0.00455 -0.01593 -0.00245 -0.00031 0.00266 -0.18305
9 0.00174 0.00104 0.00012 -0.00001 0.22673 0.00044
10 -0.19590 -0.05275 0.00046 0.00247 -0.00061 -0.11360
11 0.21679 -0.13899 0.00216 0.00146 -0.00419 0.03844
12 -0.00110 -0.00066 0.18135 0.24918 -0.14368 -0.00034
7 8 9 10 11 12
P.Frequency 571.42 723.20 935.18 1259.39 1667.14 3299.62
1 -0.07963 0.08112 -0.02051 0.01880 -0.18200 0.03443
2 -0.09549 0.06702 -0.02274 -0.09191 0.03280 0.05773
3 0.00110 0.01294 0.06368 -0.00145 -0.00086 -0.00112
4 -0.09494 0.00433 -0.00148 0.03479 0.18420 0.00096
5 -0.05262 -0.18144 0.04939 0.09937 -0.04768 0.00717
6 0.00027 0.01690 0.04683 -0.00557 0.00132 0.00003
7 0.13539 -0.04463 0.01429 0.00083 0.00385 -0.00164
8 0.11373 0.07006 -0.01618 -0.02418 0.01198 -0.00295
9 -0.00242 -0.01009 -0.03332 0.00273 -0.00035 -0.00007
10 -0.12677 -0.34605 0.03611 -0.76034 -0.10321 -0.46073
11 -0.08610 0.26896 -0.06533 0.35223 -0.01920 -0.84615
12 0.02669 -0.22439 -0.90728 0.04594 0.00026 0.01654
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.196 0.144 -0.003
2 -0.000 || -0.113 0.086 -0.001
3 -0.000 || -0.000 0.008 0.248
4 -0.000 || 0.001 -0.003 0.108
5 -0.000 || -0.004 -0.002 -0.376
6 0.000 || -0.188 0.199 -0.004
7 571.423 || -1.417 -1.034 0.054
8 723.198 || -1.518 -0.845 -0.204
9 935.176 || -0.275 -0.182 0.961
10 1259.392 || -0.904 0.481 0.044
11 1667.142 || 1.417 0.642 -0.019
12 3299.620 || -0.815 -0.866 0.017
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.002572 0.059 2.507 0.573
2 -0.000 || 0.000877 0.020 0.855 0.195
3 -0.000 || 0.002678 0.062 2.610 0.596
4 -0.000 || 0.000506 0.012 0.493 0.113
5 -0.000 || 0.006117 0.141 5.963 1.362
6 0.000 || 0.003247 0.075 3.166 0.723
7 571.423 || 0.133558 3.081 130.199 29.745
8 723.198 || 0.132643 3.060 129.307 29.541
9 935.176 || 0.044768 1.033 43.642 9.970
10 1259.392 || 0.045579 1.052 44.433 10.151
11 1667.142 || 0.104908 2.420 102.270 23.365
12 3299.620 || 0.061354 1.415 59.811 13.664
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 806.4s wall: 917.0s
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 Sun Sep 16 10:43:07 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
processor grid : 6 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
2: F valence charge: 7.0000 lmax= 1
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.200 1.200
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
N : 2 F : 1 H : 1
number of electrons: spin up= 9 ( 9 per task) down= 9 ( 9 per task) (Fourier space)
number of orbitals : spin up= 9 ( 9 per task) down= 9 ( 9 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 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 Sun Sep 16 10:43:14 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4459555111E+02 -0.25999E-08 0.24562E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Sep 16 10:43:17 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 9.00000 down= 9.00000 (real space)
total energy : -0.4459555111E+02 ( -0.11149E+02/ion)
total orbital energy: -0.1021303542E+02 ( -0.11348E+01/electron)
hartree energy : 0.7474875426E+02 ( 0.83054E+01/electron)
exc-corr energy : -0.9915494988E+01 ( -0.11017E+01/electron)
ion-ion energy : 0.3741199523E+02 ( 0.93530E+01/ion)
kinetic (planewave) : 0.3133610705E+02 ( 0.34818E+01/electron)
V_local (planewave) : -0.1810718814E+03 ( -0.20119E+02/electron)
V_nl (planewave) : 0.2894968781E+01 ( 0.32166E+00/electron)
V_Coul (planewave) : 0.1494975085E+03 ( 0.16611E+02/electron)
V_xc. (planewave) : -0.1286973832E+02 ( -0.14300E+01/electron)
Virial Coefficient : -0.1325919088E+01
orbital energies:
-0.2796001E+00 ( -7.608eV)
-0.3332460E+00 ( -9.068eV)
-0.3357263E+00 ( -9.136eV)
-0.4460778E+00 ( -12.138eV)
-0.4600322E+00 ( -12.518eV)
-0.4960453E+00 ( -13.498eV)
-0.6443382E+00 ( -17.533eV)
-0.9931323E+00 ( -27.025eV)
-0.1118319E+01 ( -30.431eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-F1H1N2-89318.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.emovecs
orbital 1 current e=-0.124E+00 (error=0.159E-04) iterations 121( 119 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.124E+00 (error=0.473E-07) iterations 7( 2 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.571E-01 (error=0.905E-07) iterations 103( 67 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.244E-01 (error=0.244E-06) iterations 121( 88 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.244E-01 (error=0.963E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.466E-02 (error=0.987E-07) iterations 120( 66 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.203E-01 (error=0.958E-07) iterations 117( 52 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.204E-01 (error=0.221E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.201E-01 (error=0.999E-07) iterations 103( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.278E-01 (error=0.115E-05) iterations 121( 91 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.277E-01 (error=0.977E-07) iterations 65( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.356E-01 (error=0.158E-05) iterations 121( 110 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.356E-01 (error=0.982E-07) iterations 71( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.3558035E-01 ( 0.968eV)
0.2772328E-01 ( 0.754eV)
0.2032530E-01 ( 0.553eV)
0.2008242E-01 ( 0.546eV)
0.4661563E-02 ( 0.127eV)
-0.2435300E-01 ( -0.663eV)
-0.5705308E-01 ( -1.553eV)
-0.1240755E+00 ( -3.376eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.emovecs
Total PSPW energy : -0.4459555111E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0526, 0.0600, -0.0013 )
spin down ( 0.0526, 0.0600, -0.0013 )
total ( 0.0526, 0.0600, -0.0013 )
ionic ( 0.0110, 0.0133, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7490, -0.8406, 0.0234 ) au
|mu| = 1.1261 au, 2.8621 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
== Timing ==
cputime in seconds
prologue : 0.761225E+01
main loop : 0.658503E+02
epilogue : 0.197889E+00
total : 0.736604E+02
cputime/step: 0.131701E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.736640E+02 0.147328E+02 100.0 %
i/o time : 0.562039E+00 0.112408E+00 0.8 %
FFTs : 0.409445E+02 0.818891E+01 55.6 %
dot products : 0.528761E+01 0.105752E+01 7.2 %
geodesic : 0.724018E-01 0.144804E-01 0.1 %
ffm_dgemm : 0.640082E-02 0.128016E-02 0.0 %
fmf_dgemm : 0.511351E-01 0.102270E-01 0.1 %
mmm_dgemm : 0.412464E-04 0.824928E-05 0.0 %
m_diagonalize : 0.789165E-04 0.157833E-04 0.0 %
exchange correlation : 0.879170E+00 0.175834E+00 1.2 %
local pseudopotentials : 0.942171E-01 0.188434E-01 0.1 %
non-local pseudopotentials : 0.116325E+02 0.232651E+01 15.8 %
structure factors : 0.194862E+01 0.389723E+00 2.6 %
phase factors : 0.140667E-04 0.281334E-05 0.0 %
masking and packing : 0.526906E+01 0.105381E+01 7.2 %
queue fft : 0.728453E+00 0.145691E+00 1.0 %
queue fft (serial) : 0.199167E+00 0.398333E-01 0.3 %
queue fft (message passing): 0.514558E+00 0.102912E+00 0.7 %
non-local psp FFM : 0.541235E+01 0.108247E+01 7.3 %
non-local psp FMF : 0.296960E+01 0.593920E+00 4.0 %
non-local psp FFM A : 0.133650E+01 0.267300E+00 1.8 %
non-local psp FFM B : 0.602795E+00 0.120559E+00 0.8 %
>>> JOB COMPLETED AT Sun Sep 16 10:44:20 2018 <<<
Task times cpu: 61.4s wall: 73.7s
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 Sun Sep 16 10:44:20 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.movecs
number of processors used: 6
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 9 spin down= 9 ( 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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 10.847910165786743
>>> JOB COMPLETED AT Sun Sep 16 10:44:31 2018 <<<
Task times cpu: 8.1s wall: 10.8s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sun Sep 16 10:44:31 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-F1H1N2-89318.emovecs
number of processors used: 6
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 47143 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 19288 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 9.1137399673461914
>>> JOB COMPLETED AT Sun Sep 16 10:44:40 2018 <<<
Task times cpu: 7.9s wall: 9.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 305 19
current total bytes 0 0
maximum total bytes 202797624 39246728
maximum total K-bytes 202798 39247
maximum total M-bytes 203 40
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
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. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 1361.3s wall: 1536.6s
# MYMACHINENAME: Eric Bylaska - we29676.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.