Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 118362 ########################
#
# NWChemJobId: 6041869862420179f8f9f94c
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Mar 4 17:17:06 2021
# - adding tag osmiles:C:osmiles to input deck.
#
# - pubchem_synonyms = ['(11c)methane', '(13c)methane', '02329_FLUKA', '0CB689EE-132E-4559-A597-C79A40192203', '14493-06-2', '150036-83-2', '295477_ALDRICH', '3B4-2254', '463035_ALDRICH', '490210_ALDRICH', '74-82-8', '8006-14-2', 'AC1L18XA', 'AC1Q2825',
#
# - queue_number = 118362
# - mformula = C1H4
# - name = C
# - smiles = C
# - csmiles = C
# - InChI = InChI=1S/CH4/h1H4
# - InChIKey = VNWKTOKETHGBQD-UHFFFAOYSA-N
# - pubchem_cid = 297
# - pubchem_smiles = C
# - pubchem_iupac = methane
# - pubchem_synonym0 = (11c)methane
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe0
# - 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
#
#
#
#
#
#
# /
# /
# H /
# /
# |
# /
# __ /
# \_ /
# \__ /
# \_ /
# \__ /
# \_ /
# \_ |
# \__ /
# \_ /
# \/_________________________ H
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
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# |
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# H
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#
title "swnc: ovb theory=pspw xc=pbe0 formula=C1H4 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:C:osmiles
echo
start pspw-pbe0-118362
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.000000 -0.000002 -0.000004
H 1.088021 0.000200 0.008777
H -0.363000 1.025681 0.008778
H -0.369712 -0.523124 0.879499
H -0.355340 -0.502793 -0.897120
end
nwpw
cutoff 50.0
mult 1
xc pbe0
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-pbe0-118362.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 118362 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we17661
program = /home/bylaska/bin/nwchem
date = Fri Mar 12 22:03:04 2021
compiled = Sat_Dec_01_20:10:48_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw
prefix = pspw-pbe0-118362.
data base = /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe0 formula=C1H4 charge=0 mult=1
----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
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 C 6.0000 0.00000310 0.00000280 0.00000500
2 H 1.0000 1.08802410 0.00020480 0.00878600
3 H 1.0000 -0.36299690 1.02568580 0.00878700
4 H 1.0000 -0.36970890 -0.52311920 0.87950800
5 H 1.0000 -0.35533690 -0.50278820 -0.89711100
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.4593569429
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 1.08806
2 Stretch 1 3 1.08806
3 Stretch 1 4 1.08806
4 Stretch 1 5 1.08806
5 Bend 2 1 3 109.47349
6 Bend 2 1 4 109.47197
7 Bend 2 1 5 109.46977
8 Bend 3 1 4 109.47146
9 Bend 3 1 5 109.46961
10 Bend 4 1 5 109.47104
XYZ format geometry
-------------------
5
geometry
C 0.00000310 0.00000280 0.00000500
H 1.08802410 0.00020480 0.00878600
H -0.36299690 1.02568580 0.00878700
H -0.36970890 -0.52311920 0.87950800
H -0.35533690 -0.50278820 -0.89711100
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.05613 | 1.08806
3 H | 1 C | 2.05613 | 1.08806
4 H | 1 C | 2.05613 | 1.08806
5 H | 1 C | 2.05614 | 1.08806
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 109.47
2 H | 1 C | 4 H | 109.47
2 H | 1 C | 5 H | 109.47
3 H | 1 C | 4 H | 109.47
3 H | 1 C | 5 H | 109.47
4 H | 1 C | 5 H | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe0 formula=C1H4 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
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 C 6.0000 0.00000310 0.00000280 0.00000500
2 H 1.0000 1.08802410 0.00020480 0.00878600
3 H 1.0000 -0.36299690 1.02568580 0.00878700
4 H 1.0000 -0.36970890 -0.52311920 0.87950800
5 H 1.0000 -0.35533690 -0.50278820 -0.89711100
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.4593569429
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 Fri Mar 12 22:03:04 2021 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/H.vpp
random planewave guess, initial psi:pspw-pbe0-118362.movecs
- spin, nalpha, nbeta: 1 4 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
Warning - Gram-Schmidt being performed on psi: 4.0000000000000000 2.8807162642925208 4.0000000000000009 1.1192837357074792
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 4361 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 1800 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 Fri Mar 12 22:03:11 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.6435864653E+01 -0.42001E+00 0.88635E+00
- 10 steepest descent iterations performed
20 -0.7986126340E+01 -0.45774E-01 0.10032E+00
- 10 steepest descent iterations performed
30 -0.8061783105E+01 -0.68795E-04 0.11445E-02
40 -0.8061860468E+01 -0.10653E-06 0.10679E-05
50 -0.8061860526E+01 -0.57855E-07 0.13812E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 22:04:11 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8061860526E+01 ( -0.16124E+01/ion)
total orbital energy: -0.3875294997E+01 ( -0.96882E+00/electron)
hartree energy : 0.1521477290E+02 ( 0.38037E+01/electron)
exc-corr energy : -0.2446951566E+01 ( -0.61174E+00/electron)
HF exchange energy : -0.7389259448E+00 ( -0.18473E+00/electron)
ion-ion energy : 0.9568558984E+01 ( 0.19137E+01/ion)
kinetic (planewave) : 0.6152241662E+01 ( 0.15381E+01/electron)
V_local (planewave) : -0.3513801000E+02 ( -0.87845E+01/electron)
V_nl (planewave) : -0.6735465598E+00 ( -0.16839E+00/electron)
V_Coul (planewave) : 0.3042954580E+02 ( 0.76074E+01/electron)
V_xc. (planewave) : -0.3167674007E+01 ( -0.79192E+00/electron)
K.S. HFX energy : -0.1477851890E+01 ( -0.36946E+00/electron)
Virial Coefficient : -0.1389686108E+01
orbital energies:
-0.4047849E+00 ( -11.015eV)
-0.4056907E+00 ( -11.039eV)
-0.4057193E+00 ( -11.040eV)
-0.7214526E+00 ( -19.632eV)
Total PSPW energy : -0.8061860526E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0001, -0.0003 )
spin down ( -0.0000, -0.0001, -0.0003 )
total ( -0.0000, -0.0001, -0.0003 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0001, 0.0009, 0.0022 ) au
|mu| = 0.0024 au, 0.0061 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.626019E+01
main loop : 0.607644E+02
epilogue : 0.546660E-01
total : 0.670792E+02
cputime/step: 0.467418E+00 ( 130 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.670867E+02 0.516052E+00 100.0 %
i/o time : 0.517344E+01 0.397957E-01 7.7 %
FFTs : 0.519547E+02 0.399651E+00 77.4 %
dot products : 0.129483E+00 0.996022E-03 0.2 %
geodesic : 0.285415E+00 0.219550E-02 0.4 %
ffm_dgemm : 0.253175E-01 0.194750E-03 0.0 %
fmf_dgemm : 0.212164E+00 0.163203E-02 0.3 %
mmm_dgemm : 0.202439E-02 0.155722E-04 0.0 %
m_diagonalize : 0.278136E-02 0.213950E-04 0.0 %
exchange correlation : 0.314046E+01 0.241574E-01 4.7 %
local pseudopotentials : 0.300400E-01 0.231077E-03 0.0 %
non-local pseudopotentials : 0.186582E+00 0.143525E-02 0.3 %
structure factors : 0.329867E-01 0.253744E-03 0.0 %
phase factors : 0.200272E-04 0.154055E-06 0.0 %
masking and packing : 0.414413E+00 0.318779E-02 0.6 %
queue fft : 0.160796E+01 0.123689E-01 2.4 %
queue fft (serial) : 0.625549E+00 0.481191E-02 0.9 %
queue fft (message passing): 0.936663E+00 0.720510E-02 1.4 %
HFX potential : 0.494679E+02 0.380522E+00 73.7 %
non-local psp FFM : 0.794023E-01 0.610787E-03 0.1 %
non-local psp FMF : 0.674789E-01 0.519068E-03 0.1 %
non-local psp FFM A : 0.196868E-01 0.151437E-03 0.0 %
non-local psp FFM B : 0.224225E-01 0.172481E-03 0.0 %
== HFX Counters ==
HFX Evalulations = 130
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:04:12 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Mar 12 22:04:12 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/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-pbe0-118362.movecs
new_filename: pspw-pbe0-118362.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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 12721 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 5120 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 Fri Mar 12 22:04:40 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8097275124E+01 -0.31481E-05 0.84878E-03
20 -0.8097279040E+01 -0.62647E-07 0.60227E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 22:05:35 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8097279040E+01 ( -0.16195E+01/ion)
total orbital energy: -0.3865295445E+01 ( -0.96632E+00/electron)
hartree energy : 0.1526229947E+02 ( 0.38156E+01/electron)
exc-corr energy : -0.2451811549E+01 ( -0.61295E+00/electron)
HF exchange energy : -0.7399527003E+00 ( -0.18499E+00/electron)
ion-ion energy : 0.9568558984E+01 ( 0.19137E+01/ion)
kinetic (planewave) : 0.6258884224E+01 ( 0.15647E+01/electron)
V_local (planewave) : -0.3525848200E+02 ( -0.88146E+01/electron)
V_nl (planewave) : -0.7367754656E+00 ( -0.18419E+00/electron)
V_Coul (planewave) : 0.3052459894E+02 ( 0.76311E+01/electron)
V_xc. (planewave) : -0.3173615738E+01 ( -0.79340E+00/electron)
K.S. HFX energy : -0.1479905401E+01 ( -0.36998E+00/electron)
Virial Coefficient : -0.1381120653E+01
orbital energies:
-0.4055417E+00 ( -11.035eV)
-0.4055432E+00 ( -11.035eV)
-0.4055483E+00 ( -11.036eV)
-0.7160146E+00 ( -19.484eV)
Total PSPW energy : -0.8097279040E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0001 ) au
|mu| = 0.0001 au, 0.0002 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.284145E+02
main loop : 0.547230E+02
epilogue : 0.118084E+00
total : 0.832556E+02
cputime/step: 0.144008E+01 ( 38 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.832632E+02 0.219114E+01 100.0 %
i/o time : 0.142871E+02 0.375975E+00 17.2 %
FFTs : 0.451596E+02 0.118841E+01 54.2 %
dot products : 0.107287E+00 0.282335E-02 0.1 %
geodesic : 0.314144E+00 0.826694E-02 0.4 %
ffm_dgemm : 0.231836E-01 0.610095E-03 0.0 %
fmf_dgemm : 0.266270E+00 0.700711E-02 0.3 %
mmm_dgemm : 0.695229E-03 0.182955E-04 0.0 %
m_diagonalize : 0.118659E-02 0.312261E-04 0.0 %
exchange correlation : 0.306227E+01 0.805861E-01 3.7 %
local pseudopotentials : 0.882699E-01 0.232289E-02 0.1 %
non-local pseudopotentials : 0.175213E+00 0.461087E-02 0.2 %
structure factors : 0.309227E-01 0.813755E-03 0.0 %
phase factors : 0.298023E-04 0.784272E-06 0.0 %
masking and packing : 0.370285E+00 0.974435E-02 0.4 %
queue fft : 0.153434E+01 0.403773E-01 1.8 %
queue fft (serial) : 0.566739E+00 0.149142E-01 0.7 %
queue fft (message passing): 0.912995E+00 0.240262E-01 1.1 %
HFX potential : 0.440040E+02 0.115800E+01 52.8 %
non-local psp FFM : 0.710614E-01 0.187004E-02 0.1 %
non-local psp FMF : 0.655806E-01 0.172581E-02 0.1 %
non-local psp FFM A : 0.212296E-01 0.558674E-03 0.0 %
non-local psp FFM B : 0.226374E-01 0.595720E-03 0.0 %
== HFX Counters ==
HFX Evalulations = 38
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:05:35 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Mar 12 22:05:35 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/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-pbe0-118362.movecs
new_filename: pspw-pbe0-118362.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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 24042 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 9384 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 Fri Mar 12 22:06:17 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8103904417E+01 -0.83966E-07 0.90991E-04
20 -0.8103904480E+01 -0.62741E-07 0.11639E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 22:07:35 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8103904480E+01 ( -0.16208E+01/ion)
total orbital energy: -0.3866242690E+01 ( -0.96656E+00/electron)
hartree energy : 0.1526864645E+02 ( 0.38172E+01/electron)
exc-corr energy : -0.2453300592E+01 ( -0.61333E+00/electron)
HF exchange energy : -0.7402703751E+00 ( -0.18507E+00/electron)
ion-ion energy : 0.9568558984E+01 ( 0.19137E+01/ion)
kinetic (planewave) : 0.6274842391E+01 ( 0.15687E+01/electron)
V_local (planewave) : -0.3527481788E+02 ( -0.88187E+01/electron)
V_nl (planewave) : -0.7475634519E+00 ( -0.18689E+00/electron)
V_Coul (planewave) : 0.3053729290E+02 ( 0.76343E+01/electron)
V_xc. (planewave) : -0.3175455891E+01 ( -0.79386E+00/electron)
K.S. HFX energy : -0.1480540750E+01 ( -0.37014E+00/electron)
Virial Coefficient : -0.1380201094E+01
orbital energies:
-0.4058340E+00 ( -11.043eV)
-0.4058379E+00 ( -11.043eV)
-0.4058420E+00 ( -11.044eV)
-0.7156074E+00 ( -19.473eV)
Total PSPW energy : -0.8103904480E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0001 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.421732E+02
main loop : 0.781403E+02
epilogue : 0.196007E+00
total : 0.120509E+03
cputime/step: 0.289408E+01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.120517E+03 0.446359E+01 100.0 %
i/o time : 0.275262E+02 0.101949E+01 22.8 %
FFTs : 0.638288E+02 0.236403E+01 53.0 %
dot products : 0.143430E+00 0.531221E-02 0.1 %
geodesic : 0.392695E+00 0.145443E-01 0.3 %
ffm_dgemm : 0.252948E-01 0.936845E-03 0.0 %
fmf_dgemm : 0.344223E+00 0.127490E-01 0.3 %
mmm_dgemm : 0.532150E-03 0.197093E-04 0.0 %
m_diagonalize : 0.766267E-03 0.283803E-04 0.0 %
exchange correlation : 0.475666E+01 0.176173E+00 3.9 %
local pseudopotentials : 0.173111E+00 0.641152E-02 0.1 %
non-local pseudopotentials : 0.275991E+00 0.102219E-01 0.2 %
structure factors : 0.536026E-01 0.198528E-02 0.0 %
phase factors : 0.429153E-04 0.158946E-05 0.0 %
masking and packing : 0.558786E+00 0.206958E-01 0.5 %
queue fft : 0.243167E+01 0.900619E-01 2.0 %
queue fft (serial) : 0.871534E+00 0.322790E-01 0.7 %
queue fft (message passing): 0.148471E+01 0.549894E-01 1.2 %
HFX potential : 0.620526E+02 0.229824E+01 51.5 %
non-local psp FFM : 0.113525E+00 0.420462E-02 0.1 %
non-local psp FMF : 0.102726E+00 0.380465E-02 0.1 %
non-local psp FFM A : 0.314540E-01 0.116496E-02 0.0 %
non-local psp FFM B : 0.443821E-01 0.164378E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 27
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:07:35 2021 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Mar 12 22:07:35 2021 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS0/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-pbe0-118362.movecs
new_filename: pspw-pbe0-118362.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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 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 Fri Mar 12 22:08:29 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8104682004E+01 -0.16124E-07 0.49692E-05
20 -0.8104682014E+01 -0.95572E-08 0.69462E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 22:10:19 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8104682014E+01 ( -0.16209E+01/ion)
total orbital energy: -0.3865987846E+01 ( -0.96650E+00/electron)
hartree energy : 0.1526977402E+02 ( 0.38174E+01/electron)
exc-corr energy : -0.2453516258E+01 ( -0.61338E+00/electron)
HF exchange energy : -0.7403154125E+00 ( -0.18508E+00/electron)
ion-ion energy : 0.9568558984E+01 ( 0.19137E+01/ion)
kinetic (planewave) : 0.6277509257E+01 ( 0.15694E+01/electron)
V_local (planewave) : -0.3527752068E+02 ( -0.88194E+01/electron)
V_nl (planewave) : -0.7491719273E+00 ( -0.18729E+00/electron)
V_Coul (planewave) : 0.3053954804E+02 ( 0.76349E+01/electron)
V_xc. (planewave) : -0.3175721712E+01 ( -0.79393E+00/electron)
K.S. HFX energy : -0.1480630825E+01 ( -0.37016E+00/electron)
Virial Coefficient : -0.1379984628E+01
orbital energies:
-0.4058330E+00 ( -11.043eV)
-0.4058380E+00 ( -11.044eV)
-0.4058416E+00 ( -11.044eV)
-0.7154813E+00 ( -19.469eV)
Total PSPW energy : -0.8104682014E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000000 0.000001 -0.000002 )
2 H ( -0.009725 -0.000001 -0.000075 )
3 H ( 0.003247 -0.009169 -0.000075 )
4 H ( 0.003304 0.004675 -0.007860 )
5 H ( 0.003174 0.004491 0.008019 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.194500E-01
|F|/nion = 0.389000E-02
max|Fatom|= 0.972751E-02 ( 0.500eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.534628E+02
main loop : 0.110647E+03
epilogue : 0.253556E+00
total : 0.164363E+03
cputime/step: 0.409804E+01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.164371E+03 0.608781E+01 100.0 %
i/o time : 0.382641E+02 0.141719E+01 23.3 %
FFTs : 0.895593E+02 0.331701E+01 54.5 %
dot products : 0.303888E+00 0.112551E-01 0.2 %
geodesic : 0.621206E+00 0.230076E-01 0.4 %
ffm_dgemm : 0.339382E-01 0.125697E-02 0.0 %
fmf_dgemm : 0.560327E+00 0.207529E-01 0.3 %
mmm_dgemm : 0.533104E-03 0.197446E-04 0.0 %
m_diagonalize : 0.788680E-03 0.292104E-04 0.0 %
exchange correlation : 0.659798E+01 0.244370E+00 4.0 %
local pseudopotentials : 0.540301E+00 0.200112E-01 0.3 %
non-local pseudopotentials : 0.561009E+00 0.207781E-01 0.3 %
structure factors : 0.116105E+00 0.430019E-02 0.1 %
phase factors : 0.457764E-04 0.169542E-05 0.0 %
masking and packing : 0.784381E+00 0.290511E-01 0.5 %
queue fft : 0.353474E+01 0.130916E+00 2.2 %
queue fft (serial) : 0.117242E+01 0.434230E-01 0.7 %
queue fft (message passing): 0.223320E+01 0.827112E-01 1.4 %
HFX potential : 0.872728E+02 0.323233E+01 53.1 %
non-local psp FFM : 0.205332E+00 0.760487E-02 0.1 %
non-local psp FMF : 0.210565E+00 0.779871E-02 0.1 %
non-local psp FFM A : 0.569384E-01 0.210883E-02 0.0 %
non-local psp FFM B : 0.886209E-01 0.328225E-02 0.1 %
== HFX Counters ==
HFX Evalulations = 27
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:10:20 2021 <<<
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -8.10468201 0.0D+00 0.00973 0.00615 0.00000 0.00000 435.4
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 1.08806 0.00973
2 Stretch 1 3 1.08806 0.00973
3 Stretch 1 4 1.08806 0.00973
4 Stretch 1 5 1.08806 0.00972
5 Bend 2 1 3 109.47349 0.00000
6 Bend 2 1 4 109.47197 0.00000
7 Bend 2 1 5 109.46977 -0.00000
8 Bend 3 1 4 109.47146 0.00000
9 Bend 3 1 5 109.46961 -0.00000
10 Bend 4 1 5 109.47104 0.00000
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 Fri Mar 12 22:10:20 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 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 Fri Mar 12 22:10:36 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8105241367E+01 -0.80577E-05 0.32237E-03
20 -0.8105258362E+01 -0.21346E-06 0.28941E-06
30 -0.8105258708E+01 -0.72299E-07 0.20226E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 22:14:08 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8105258708E+01 ( -0.16211E+01/ion)
total orbital energy: -0.3891254108E+01 ( -0.97281E+00/electron)
hartree energy : 0.1538728740E+02 ( 0.38468E+01/electron)
exc-corr energy : -0.2469346206E+01 ( -0.61734E+00/electron)
HF exchange energy : -0.7458104549E+00 ( -0.18645E+00/electron)
ion-ion energy : 0.9700523289E+01 ( 0.19401E+01/ion)
kinetic (planewave) : 0.6351422256E+01 ( 0.15879E+01/electron)
V_local (planewave) : -0.3555980008E+02 ( -0.88900E+01/electron)
V_nl (planewave) : -0.7695349079E+00 ( -0.19238E+00/electron)
V_Coul (planewave) : 0.3077457479E+02 ( 0.76936E+01/electron)
V_xc. (planewave) : -0.3196295258E+01 ( -0.79907E+00/electron)
K.S. HFX energy : -0.1491620910E+01 ( -0.37291E+00/electron)
Virial Coefficient : -0.1377810371E+01
orbital energies:
-0.4084861E+00 ( -11.116eV)
-0.4084879E+00 ( -11.116eV)
-0.4084914E+00 ( -11.116eV)
-0.7201616E+00 ( -19.597eV)
Total PSPW energy : -0.8105258708E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.155690E+02
main loop : 0.212755E+03
epilogue : 0.255184E+00
total : 0.228579E+03
cputime/step: 0.409145E+01 ( 52 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.228587E+03 0.439590E+01 100.0 %
i/o time : 0.448354E+00 0.862219E-02 0.2 %
FFTs : 0.173183E+03 0.333045E+01 75.8 %
dot products : 0.500874E+00 0.963220E-02 0.2 %
geodesic : 0.128241E+01 0.246617E-01 0.6 %
ffm_dgemm : 0.713575E-01 0.137226E-02 0.0 %
fmf_dgemm : 0.115103E+01 0.221351E-01 0.5 %
mmm_dgemm : 0.116158E-02 0.223380E-04 0.0 %
m_diagonalize : 0.157259E-02 0.302421E-04 0.0 %
exchange correlation : 0.127428E+02 0.245055E+00 5.6 %
local pseudopotentials : 0.238863E+00 0.459352E-02 0.1 %
non-local pseudopotentials : 0.106278E+01 0.204380E-01 0.5 %
structure factors : 0.202453E+00 0.389333E-02 0.1 %
phase factors : 0.369549E-04 0.710671E-06 0.0 %
masking and packing : 0.156631E+01 0.301214E-01 0.7 %
queue fft : 0.680170E+01 0.130802E+00 3.0 %
queue fft (serial) : 0.224859E+01 0.432422E-01 1.0 %
queue fft (message passing): 0.427455E+01 0.822028E-01 1.9 %
HFX potential : 0.168690E+03 0.324404E+01 73.8 %
non-local psp FFM : 0.416996E+00 0.801916E-02 0.2 %
non-local psp FMF : 0.415234E+00 0.798526E-02 0.2 %
non-local psp FFM A : 0.109652E+00 0.210869E-02 0.0 %
non-local psp FFM B : 0.174927E+00 0.336398E-02 0.1 %
== HFX Counters ==
HFX Evalulations = 52
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:14:08 2021 <<<
Line search:
step= 1.00 grad=-1.1D-03 hess= 5.1D-04 energy= -8.105259 mode=accept
new step= 1.00 predicted energy= -8.105259
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 C 6.0000 0.00000266 0.00000179 -0.00000076
2 H 1.0000 1.07322166 0.00021046 0.00867313
3 H 1.0000 -0.35805052 1.01173139 0.00867345
4 H 1.0000 -0.36467862 -0.51600053 0.86753943
5 H 1.0000 -0.35051068 -0.49595711 -0.88491025
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.6449809939
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000041740 -0.0000095098 -0.0000544522
****************************************************
* *
* 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 Fri Mar 12 22:14:08 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 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 Fri Mar 12 22:14:24 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8105258739E+01 -0.31212E-07 0.17810E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 22:14:45 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8105258739E+01 ( -0.16211E+01/ion)
total orbital energy: -0.3891258035E+01 ( -0.97281E+00/electron)
hartree energy : 0.1538728320E+02 ( 0.38468E+01/electron)
exc-corr energy : -0.2469345575E+01 ( -0.61734E+00/electron)
HF exchange energy : -0.7458103015E+00 ( -0.18645E+00/electron)
ion-ion energy : 0.9700523289E+01 ( 0.19401E+01/ion)
kinetic (planewave) : 0.6351416055E+01 ( 0.15879E+01/electron)
V_local (planewave) : -0.3555979063E+02 ( -0.88899E+01/electron)
V_nl (planewave) : -0.7695347743E+00 ( -0.19238E+00/electron)
V_Coul (planewave) : 0.3077456639E+02 ( 0.76936E+01/electron)
V_xc. (planewave) : -0.3196294476E+01 ( -0.79907E+00/electron)
K.S. HFX energy : -0.1491620603E+01 ( -0.37291E+00/electron)
Virial Coefficient : -0.1377811406E+01
orbital energies:
-0.4084866E+00 ( -11.116eV)
-0.4084884E+00 ( -11.116eV)
-0.4084918E+00 ( -11.116eV)
-0.7201622E+00 ( -19.597eV)
Total PSPW energy : -0.8105258739E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000000 -0.000001 -0.000003 )
2 H ( -0.000478 0.000001 -0.000000 )
3 H ( 0.000160 -0.000448 -0.000000 )
4 H ( 0.000162 0.000229 -0.000382 )
5 H ( 0.000157 0.000223 0.000402 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.956729E-03
|F|/nion = 0.191346E-03
max|Fatom|= 0.485775E-03 ( 0.025eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.155721E+02
main loop : 0.210755E+02
epilogue : 0.263495E+00
total : 0.369110E+02
cputime/step: 0.421510E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.369185E+02 0.738371E+01 100.0 %
i/o time : 0.459555E+00 0.919110E-01 1.2 %
FFTs : 0.167217E+02 0.334434E+01 45.3 %
dot products : 0.500714E-01 0.100143E-01 0.1 %
geodesic : 0.547516E-01 0.109503E-01 0.1 %
ffm_dgemm : 0.275493E-02 0.550986E-03 0.0 %
fmf_dgemm : 0.504718E-01 0.100944E-01 0.1 %
mmm_dgemm : 0.472069E-04 0.944138E-05 0.0 %
m_diagonalize : 0.133037E-03 0.266073E-04 0.0 %
exchange correlation : 0.122814E+01 0.245627E+00 3.3 %
local pseudopotentials : 0.572068E+00 0.114414E+00 1.5 %
non-local pseudopotentials : 0.122173E+00 0.244346E-01 0.3 %
structure factors : 0.323448E-01 0.646896E-02 0.1 %
phase factors : 0.350465E-04 0.700931E-05 0.0 %
masking and packing : 0.207778E+00 0.415556E-01 0.6 %
queue fft : 0.657030E+00 0.131406E+00 1.8 %
queue fft (serial) : 0.228821E+00 0.457643E-01 0.6 %
queue fft (message passing): 0.405405E+00 0.810810E-01 1.1 %
HFX potential : 0.161940E+02 0.323880E+01 43.9 %
non-local psp FFM : 0.363543E-01 0.727086E-02 0.1 %
non-local psp FMF : 0.409431E-01 0.818863E-02 0.1 %
non-local psp FFM A : 0.100763E-01 0.201525E-02 0.0 %
non-local psp FFM B : 0.163951E-01 0.327902E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:14:45 2021 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -8.10525874 -5.8D-04 0.00048 0.00030 0.01444 0.02797 700.9
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 1.07325 0.00048
2 Stretch 1 3 1.07325 0.00048
3 Stretch 1 4 1.07326 0.00048
4 Stretch 1 5 1.07327 0.00048
5 Bend 2 1 3 109.47254 0.00000
6 Bend 2 1 4 109.47159 0.00000
7 Bend 2 1 5 109.47092 -0.00000
8 Bend 3 1 4 109.47100 -0.00000
9 Bend 3 1 5 109.47056 -0.00000
10 Bend 4 1 5 109.47070 0.00000
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 Fri Mar 12 22:14:45 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 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 Fri Mar 12 22:15:01 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8105260147E+01 -0.27034E-07 0.88306E-06
20 -0.8105260167E+01 -0.19964E-07 0.16449E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 22:16:47 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8105260167E+01 ( -0.16211E+01/ion)
total orbital energy: -0.3892702716E+01 ( -0.97318E+00/electron)
hartree energy : 0.1539328633E+02 ( 0.38483E+01/electron)
exc-corr energy : -0.2470153814E+01 ( -0.61754E+00/electron)
HF exchange energy : -0.7460899918E+00 ( -0.18652E+00/electron)
ion-ion energy : 0.9707448928E+01 ( 0.19415E+01/ion)
kinetic (planewave) : 0.6355241168E+01 ( 0.15888E+01/electron)
V_local (planewave) : -0.3557442454E+02 ( -0.88936E+01/electron)
V_nl (planewave) : -0.7705682436E+00 ( -0.19264E+00/electron)
V_Coul (planewave) : 0.3078657266E+02 ( 0.76966E+01/electron)
V_xc. (planewave) : -0.3197343772E+01 ( -0.79934E+00/electron)
K.S. HFX energy : -0.1492179984E+01 ( -0.37304E+00/electron)
Virial Coefficient : -0.1377723310E+01
orbital energies:
-0.4086403E+00 ( -11.120eV)
-0.4086424E+00 ( -11.120eV)
-0.4086449E+00 ( -11.120eV)
-0.7204237E+00 ( -19.604eV)
Total PSPW energy : -0.8105260167E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.155687E+02
main loop : 0.106290E+03
epilogue : 0.255529E+00
total : 0.122114E+03
cputime/step: 0.408807E+01 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.122122E+03 0.469699E+01 100.0 %
i/o time : 0.450954E+00 0.173444E-01 0.4 %
FFTs : 0.863264E+02 0.332025E+01 70.7 %
dot products : 0.232922E+00 0.895855E-02 0.2 %
geodesic : 0.585785E+00 0.225302E-01 0.5 %
ffm_dgemm : 0.334079E-01 0.128492E-02 0.0 %
fmf_dgemm : 0.510014E+00 0.196159E-01 0.4 %
mmm_dgemm : 0.628948E-03 0.241903E-04 0.0 %
m_diagonalize : 0.746955E-03 0.287291E-04 0.0 %
exchange correlation : 0.638986E+01 0.245764E+00 5.2 %
local pseudopotentials : 0.239821E+00 0.922388E-02 0.2 %
non-local pseudopotentials : 0.497708E+00 0.191426E-01 0.4 %
structure factors : 0.102495E+00 0.394210E-02 0.1 %
phase factors : 0.357618E-04 0.137545E-05 0.0 %
masking and packing : 0.859049E+00 0.330404E-01 0.7 %
queue fft : 0.341913E+01 0.131505E+00 2.8 %
queue fft (serial) : 0.118603E+01 0.456166E-01 1.0 %
queue fft (message passing): 0.211856E+01 0.814830E-01 1.7 %
HFX potential : 0.841043E+02 0.323478E+01 68.9 %
non-local psp FFM : 0.193597E+00 0.744602E-02 0.2 %
non-local psp FMF : 0.188584E+00 0.725324E-02 0.2 %
non-local psp FFM A : 0.558152E-01 0.214674E-02 0.0 %
non-local psp FFM B : 0.857174E-01 0.329682E-02 0.1 %
== HFX Counters ==
HFX Evalulations = 26
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:16:47 2021 <<<
Line search:
step= 1.00 grad=-2.8D-06 hess= 1.3D-06 energy= -8.105260 mode=accept
new step= 1.00 predicted energy= -8.105260
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 C 6.0000 0.00000247 0.00000165 -0.00000337
2 H 1.0000 1.07245614 0.00021190 0.00866630
3 H 1.0000 -0.35779359 1.01101280 0.00866579
4 H 1.0000 -0.36442022 -0.51563696 0.86691955
5 H 1.0000 -0.35026030 -0.49560339 -0.88427328
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.6547227582
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000059958 -0.0000108972 -0.0000790780
****************************************************
* *
* 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 Fri Mar 12 22:16:47 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 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 Fri Mar 12 22:17:03 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8105260176E+01 -0.89882E-08 0.10052E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 22:17:24 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8105260176E+01 ( -0.16211E+01/ion)
total orbital energy: -0.3892706765E+01 ( -0.97318E+00/electron)
hartree energy : 0.1539328200E+02 ( 0.38483E+01/electron)
exc-corr energy : -0.2470153130E+01 ( -0.61754E+00/electron)
HF exchange energy : -0.7460898720E+00 ( -0.18652E+00/electron)
ion-ion energy : 0.9707448928E+01 ( 0.19415E+01/ion)
kinetic (planewave) : 0.6355234985E+01 ( 0.15888E+01/electron)
V_local (planewave) : -0.3557441383E+02 ( -0.88936E+01/electron)
V_nl (planewave) : -0.7705692580E+00 ( -0.19264E+00/electron)
V_Coul (planewave) : 0.3078656400E+02 ( 0.76966E+01/electron)
V_xc. (planewave) : -0.3197342921E+01 ( -0.79934E+00/electron)
K.S. HFX energy : -0.1492179744E+01 ( -0.37304E+00/electron)
Virial Coefficient : -0.1377724353E+01
orbital energies:
-0.4086408E+00 ( -11.120eV)
-0.4086429E+00 ( -11.120eV)
-0.4086454E+00 ( -11.120eV)
-0.7204243E+00 ( -19.604eV)
Total PSPW energy : -0.8105260176E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 0.00000 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000000 0.000000 0.000000 )
2 H ( 0.000025 -0.000000 0.000000 )
3 H ( -0.000008 0.000023 0.000000 )
4 H ( -0.000008 -0.000012 0.000020 )
5 H ( -0.000008 -0.000012 -0.000021 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.495440E-04
|F|/nion = 0.990880E-05
max|Fatom|= 0.253909E-04 ( 0.001eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.156007E+02
main loop : 0.210435E+02
epilogue : 0.254615E+00
total : 0.368988E+02
cputime/step: 0.420870E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.369063E+02 0.738126E+01 100.0 %
i/o time : 0.450627E+00 0.901254E-01 1.2 %
FFTs : 0.167304E+02 0.334607E+01 45.3 %
dot products : 0.618049E-01 0.123610E-01 0.2 %
geodesic : 0.546620E-01 0.109324E-01 0.1 %
ffm_dgemm : 0.276637E-02 0.553274E-03 0.0 %
fmf_dgemm : 0.504186E-01 0.100837E-01 0.1 %
mmm_dgemm : 0.460148E-04 0.920296E-05 0.0 %
m_diagonalize : 0.133990E-03 0.267980E-04 0.0 %
exchange correlation : 0.122739E+01 0.245477E+00 3.3 %
local pseudopotentials : 0.535411E+00 0.107082E+00 1.5 %
non-local pseudopotentials : 0.122503E+00 0.245006E-01 0.3 %
structure factors : 0.333245E-01 0.666489E-02 0.1 %
phase factors : 0.381470E-04 0.762939E-05 0.0 %
masking and packing : 0.200368E+00 0.400736E-01 0.5 %
queue fft : 0.656744E+00 0.131349E+00 1.8 %
queue fft (serial) : 0.227395E+00 0.454791E-01 0.6 %
queue fft (message passing): 0.405591E+00 0.811181E-01 1.1 %
HFX potential : 0.161933E+02 0.323865E+01 43.9 %
non-local psp FFM : 0.378251E-01 0.756502E-02 0.1 %
non-local psp FMF : 0.389092E-01 0.778184E-02 0.1 %
non-local psp FFM A : 0.105648E-01 0.211296E-02 0.0 %
non-local psp FFM B : 0.162988E-01 0.325975E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:17:24 2021 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -8.10526018 -1.4D-06 0.00003 0.00002 0.00075 0.00145 860.0
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 1.07249 -0.00002
2 Stretch 1 3 1.07249 -0.00002
3 Stretch 1 4 1.07249 -0.00002
4 Stretch 1 5 1.07249 -0.00003
5 Bend 2 1 3 109.47230 0.00000
6 Bend 2 1 4 109.47156 0.00000
7 Bend 2 1 5 109.47116 -0.00000
8 Bend 3 1 4 109.47115 0.00000
9 Bend 3 1 5 109.47082 -0.00000
10 Bend 4 1 5 109.47033 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -8.10526018 -1.4D-06 0.00003 0.00002 0.00075 0.00145 860.0
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 1.07249 -0.00002
2 Stretch 1 3 1.07249 -0.00002
3 Stretch 1 4 1.07249 -0.00002
4 Stretch 1 5 1.07249 -0.00003
5 Bend 2 1 3 109.47230 0.00000
6 Bend 2 1 4 109.47156 0.00000
7 Bend 2 1 5 109.47116 -0.00000
8 Bend 3 1 4 109.47115 0.00000
9 Bend 3 1 5 109.47082 -0.00000
10 Bend 4 1 5 109.47033 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.00000247 0.00000165 -0.00000337
2 H 1.0000 1.07245614 0.00021190 0.00866630
3 H 1.0000 -0.35779359 1.01101280 0.00866579
4 H 1.0000 -0.36442022 -0.51563696 0.86691955
5 H 1.0000 -0.35026030 -0.49560339 -0.88427328
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.6547227582
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000059958 -0.0000108972 -0.0000790780
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 1.07249 -0.01557
2 Stretch 1 3 1.07249 -0.01557
3 Stretch 1 4 1.07249 -0.01556
4 Stretch 1 5 1.07249 -0.01557
5 Bend 2 1 3 109.47230 -0.00119
6 Bend 2 1 4 109.47156 -0.00040
7 Bend 2 1 5 109.47116 0.00139
8 Bend 3 1 4 109.47115 -0.00031
9 Bend 3 1 5 109.47082 0.00121
10 Bend 4 1 5 109.47033 -0.00071
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.02671 | 1.07249
3 H | 1 C | 2.02671 | 1.07249
4 H | 1 C | 2.02672 | 1.07249
5 H | 1 C | 2.02672 | 1.07249
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 109.47
2 H | 1 C | 4 H | 109.47
2 H | 1 C | 5 H | 109.47
3 H | 1 C | 4 H | 109.47
3 H | 1 C | 5 H | 109.47
4 H | 1 C | 5 H | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Task times cpu: 826.5s wall: 859.9s
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 Fri Mar 12 22:17:24 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 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 Fri Mar 12 22:17:40 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8105260181E+01 -0.47298E-08 0.49301E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 22:18:01 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8105260181E+01 ( -0.16211E+01/ion)
total orbital energy: -0.3892710185E+01 ( -0.97318E+00/electron)
hartree energy : 0.1539327834E+02 ( 0.38483E+01/electron)
exc-corr energy : -0.2470152570E+01 ( -0.61754E+00/electron)
HF exchange energy : -0.7460897671E+00 ( -0.18652E+00/electron)
ion-ion energy : 0.9707448928E+01 ( 0.19415E+01/ion)
kinetic (planewave) : 0.6355229326E+01 ( 0.15888E+01/electron)
V_local (planewave) : -0.3557440438E+02 ( -0.88936E+01/electron)
V_nl (planewave) : -0.7705700626E+00 ( -0.19264E+00/electron)
V_Coul (planewave) : 0.3078655669E+02 ( 0.76966E+01/electron)
V_xc. (planewave) : -0.3197342223E+01 ( -0.79934E+00/electron)
K.S. HFX energy : -0.1492179534E+01 ( -0.37304E+00/electron)
Virial Coefficient : -0.1377725260E+01
orbital energies:
-0.4086412E+00 ( -11.120eV)
-0.4086433E+00 ( -11.120eV)
-0.4086458E+00 ( -11.120eV)
-0.7204247E+00 ( -19.604eV)
Total PSPW energy : -0.8105260181E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.155529E+02
main loop : 0.206684E+02
epilogue : 0.254192E+00
total : 0.364755E+02
cputime/step: 0.413368E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.364829E+02 0.729658E+01 100.0 %
i/o time : 0.448720E+00 0.897439E-01 1.2 %
FFTs : 0.167144E+02 0.334288E+01 45.8 %
dot products : 0.317464E-01 0.634927E-02 0.1 %
geodesic : 0.545778E-01 0.109156E-01 0.1 %
ffm_dgemm : 0.278306E-02 0.556612E-03 0.0 %
fmf_dgemm : 0.504742E-01 0.100948E-01 0.1 %
mmm_dgemm : 0.445843E-04 0.891685E-05 0.0 %
m_diagonalize : 0.126838E-03 0.253675E-04 0.0 %
exchange correlation : 0.122805E+01 0.245611E+00 3.4 %
local pseudopotentials : 0.239460E+00 0.478920E-01 0.7 %
non-local pseudopotentials : 0.927770E-01 0.185554E-01 0.3 %
structure factors : 0.247438E-01 0.494876E-02 0.1 %
phase factors : 0.357628E-04 0.715256E-05 0.0 %
masking and packing : 0.205456E+00 0.410912E-01 0.6 %
queue fft : 0.658179E+00 0.131636E+00 1.8 %
queue fft (serial) : 0.227564E+00 0.455129E-01 0.6 %
queue fft (message passing): 0.407820E+00 0.815639E-01 1.1 %
HFX potential : 0.161786E+02 0.323571E+01 44.3 %
non-local psp FFM : 0.366678E-01 0.733357E-02 0.1 %
non-local psp FMF : 0.353205E-01 0.706410E-02 0.1 %
non-local psp FFM A : 0.100968E-01 0.201936E-02 0.0 %
non-local psp FFM B : 0.165670E-01 0.331340E-02 0.0 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:18:01 2021 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 896.6 date: Fri Mar 12 22:18:01 2021
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.8105232223E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105232223E+01
== Timing ==
cputime in seconds
prologue : 0.158685E+02
main loop : 0.163033E+03
epilogue : 0.253510E+00
total : 0.179155E+03
cputime/step: 0.407581E+01 ( 40 evalulations, 18 linesearches)
== HFX Counters ==
HFX Evalulations = 40
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:21:01 2021 <<<
atom: 1 xyz: 1(-) wall time: 1076.2 date: Fri Mar 12 22:21:01 2021
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.8105232590E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105232590E+01
== Timing ==
cputime in seconds
prologue : 0.155403E+02
main loop : 0.155195E+03
epilogue : 0.254845E+00
total : 0.170991E+03
cputime/step: 0.408409E+01 ( 38 evalulations, 17 linesearches)
== HFX Counters ==
HFX Evalulations = 38
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:23:52 2021 <<<
atom: 1 xyz: 2(+) wall time: 1247.6 date: Fri Mar 12 22:23:52 2021
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.8105232289E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105232289E+01
== Timing ==
cputime in seconds
prologue : 0.155833E+02
main loop : 0.163266E+03
epilogue : 0.256041E+00
total : 0.179105E+03
cputime/step: 0.408164E+01 ( 40 evalulations, 18 linesearches)
== HFX Counters ==
HFX Evalulations = 40
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:26:52 2021 <<<
atom: 1 xyz: 2(-) wall time: 1427.2 date: Fri Mar 12 22:26:52 2021
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.8105232529E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105232529E+01
== Timing ==
cputime in seconds
prologue : 0.156131E+02
main loop : 0.154978E+03
epilogue : 0.257528E+00
total : 0.170849E+03
cputime/step: 0.407838E+01 ( 38 evalulations, 17 linesearches)
== HFX Counters ==
HFX Evalulations = 38
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:29:43 2021 <<<
atom: 1 xyz: 3(+) wall time: 1598.5 date: Fri Mar 12 22:29:43 2021
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.8105232377E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105232377E+01
== Timing ==
cputime in seconds
prologue : 0.155735E+02
main loop : 0.155071E+03
epilogue : 0.257734E+00
total : 0.170903E+03
cputime/step: 0.408082E+01 ( 38 evalulations, 17 linesearches)
== HFX Counters ==
HFX Evalulations = 38
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:32:34 2021 <<<
atom: 1 xyz: 3(-) wall time: 1769.9 date: Fri Mar 12 22:32:34 2021
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.8105232380E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105232380E+01
== Timing ==
cputime in seconds
prologue : 0.157034E+02
main loop : 0.154751E+03
epilogue : 0.253782E+00
total : 0.170709E+03
cputime/step: 0.407241E+01 ( 38 evalulations, 17 linesearches)
== HFX Counters ==
HFX Evalulations = 38
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:35:25 2021 <<<
atom: 2 xyz: 1(+) wall time: 1941.1 date: Fri Mar 12 22:35:25 2021
Fixed ion positions: 3 4 5
Total PSPW energy : -0.8105243305E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105243305E+01
== Timing ==
cputime in seconds
prologue : 0.155297E+02
main loop : 0.138665E+03
epilogue : 0.256053E+00
total : 0.154451E+03
cputime/step: 0.407838E+01 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:38:00 2021 <<<
atom: 2 xyz: 1(-) wall time: 2096.0 date: Fri Mar 12 22:38:00 2021
Fixed ion positions: 3 4 5
Total PSPW energy : -0.8105242644E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105242644E+01
== Timing ==
cputime in seconds
prologue : 0.157057E+02
main loop : 0.139251E+03
epilogue : 0.253272E+00
total : 0.155210E+03
cputime/step: 0.409563E+01 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:40:36 2021 <<<
atom: 2 xyz: 2(+) wall time: 2251.6 date: Fri Mar 12 22:40:36 2021
Fixed ion positions: 3 4 5
Total PSPW energy : -0.8105257746E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105257746E+01
== Timing ==
cputime in seconds
prologue : 0.156188E+02
main loop : 0.131313E+03
epilogue : 0.256621E+00
total : 0.147188E+03
cputime/step: 0.410353E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:43:04 2021 <<<
atom: 2 xyz: 2(-) wall time: 2399.3 date: Fri Mar 12 22:43:04 2021
Fixed ion positions: 3 4 5
Total PSPW energy : -0.8105257728E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105257728E+01
== Timing ==
cputime in seconds
prologue : 0.157300E+02
main loop : 0.130627E+03
epilogue : 0.257855E+00
total : 0.146615E+03
cputime/step: 0.408211E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:45:31 2021 <<<
atom: 2 xyz: 3(+) wall time: 2546.4 date: Fri Mar 12 22:45:31 2021
Fixed ion positions: 3 4 5
Total PSPW energy : -0.8105257741E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105257741E+01
== Timing ==
cputime in seconds
prologue : 0.156913E+02
main loop : 0.130677E+03
epilogue : 0.251906E+00
total : 0.146621E+03
cputime/step: 0.408367E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:47:58 2021 <<<
atom: 2 xyz: 3(-) wall time: 2693.4 date: Fri Mar 12 22:47:58 2021
Fixed ion positions: 3 4 5
Total PSPW energy : -0.8105257731E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105257731E+01
== Timing ==
cputime in seconds
prologue : 0.155448E+02
main loop : 0.130961E+03
epilogue : 0.252659E+00
total : 0.146759E+03
cputime/step: 0.409254E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:50:25 2021 <<<
atom: 3 xyz: 1(+) wall time: 2840.8 date: Fri Mar 12 22:50:25 2021
Fixed ion positions: 4 5
Total PSPW energy : -0.8105256051E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105256051E+01
== Timing ==
cputime in seconds
prologue : 0.155671E+02
main loop : 0.131094E+03
epilogue : 0.255926E+00
total : 0.146917E+03
cputime/step: 0.409669E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:52:53 2021 <<<
atom: 3 xyz: 1(-) wall time: 2988.2 date: Fri Mar 12 22:52:53 2021
Fixed ion positions: 4 5
Total PSPW energy : -0.8105256113E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105256113E+01
== Timing ==
cputime in seconds
prologue : 0.155515E+02
main loop : 0.130964E+03
epilogue : 0.254041E+00
total : 0.146770E+03
cputime/step: 0.409263E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:55:20 2021 <<<
atom: 3 xyz: 2(+) wall time: 3135.5 date: Fri Mar 12 22:55:20 2021
Fixed ion positions: 4 5
Total PSPW energy : -0.8105244912E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105244912E+01
== Timing ==
cputime in seconds
prologue : 0.154828E+02
main loop : 0.139071E+03
epilogue : 0.253035E+00
total : 0.154806E+03
cputime/step: 0.409031E+01 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 22:57:55 2021 <<<
atom: 3 xyz: 2(-) wall time: 3290.8 date: Fri Mar 12 22:57:55 2021
Fixed ion positions: 4 5
Total PSPW energy : -0.8105244332E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105244332E+01
== Timing ==
cputime in seconds
prologue : 0.155584E+02
main loop : 0.139137E+03
epilogue : 0.254444E+00
total : 0.154950E+03
cputime/step: 0.409227E+01 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:00:31 2021 <<<
atom: 3 xyz: 3(+) wall time: 3446.2 date: Fri Mar 12 23:00:31 2021
Fixed ion positions: 4 5
Total PSPW energy : -0.8105257741E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105257741E+01
== Timing ==
cputime in seconds
prologue : 0.154979E+02
main loop : 0.130900E+03
epilogue : 0.253997E+00
total : 0.146652E+03
cputime/step: 0.409064E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:02:58 2021 <<<
atom: 3 xyz: 3(-) wall time: 3593.3 date: Fri Mar 12 23:02:58 2021
Fixed ion positions: 4 5
Total PSPW energy : -0.8105257731E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105257731E+01
== Timing ==
cputime in seconds
prologue : 0.156108E+02
main loop : 0.131098E+03
epilogue : 0.252957E+00
total : 0.146962E+03
cputime/step: 0.409682E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:05:25 2021 <<<
atom: 4 xyz: 1(+) wall time: 3740.7 date: Fri Mar 12 23:05:25 2021
Fixed ion positions: 5
Total PSPW energy : -0.8105255983E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105255983E+01
== Timing ==
cputime in seconds
prologue : 0.155391E+02
main loop : 0.130388E+03
epilogue : 0.256987E+00
total : 0.146184E+03
cputime/step: 0.407462E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:07:52 2021 <<<
atom: 4 xyz: 1(-) wall time: 3887.4 date: Fri Mar 12 23:07:52 2021
Fixed ion positions: 5
Total PSPW energy : -0.8105256058E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105256058E+01
== Timing ==
cputime in seconds
prologue : 0.155754E+02
main loop : 0.130941E+03
epilogue : 0.253323E+00
total : 0.146770E+03
cputime/step: 0.409191E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:10:19 2021 <<<
atom: 4 xyz: 2(+) wall time: 4034.6 date: Fri Mar 12 23:10:19 2021
Fixed ion positions: 5
Total PSPW energy : -0.8105254232E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105254232E+01
== Timing ==
cputime in seconds
prologue : 0.155401E+02
main loop : 0.131087E+03
epilogue : 0.252510E+00
total : 0.146880E+03
cputime/step: 0.409647E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:12:46 2021 <<<
atom: 4 xyz: 2(-) wall time: 4181.9 date: Fri Mar 12 23:12:46 2021
Fixed ion positions: 5
Total PSPW energy : -0.8105254370E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105254370E+01
== Timing ==
cputime in seconds
prologue : 0.155061E+02
main loop : 0.130965E+03
epilogue : 0.252712E+00
total : 0.146724E+03
cputime/step: 0.409267E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:15:14 2021 <<<
atom: 4 xyz: 3(+) wall time: 4329.1 date: Fri Mar 12 23:15:14 2021
Fixed ion positions: 5
Total PSPW energy : -0.8105248307E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105248307E+01
== Timing ==
cputime in seconds
prologue : 0.155771E+02
main loop : 0.138776E+03
epilogue : 0.252746E+00
total : 0.154606E+03
cputime/step: 0.408166E+01 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:17:49 2021 <<<
atom: 4 xyz: 3(-) wall time: 4484.2 date: Fri Mar 12 23:17:49 2021
Fixed ion positions: 5
Total PSPW energy : -0.8105247904E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105247904E+01
== Timing ==
cputime in seconds
prologue : 0.157236E+02
main loop : 0.138895E+03
epilogue : 0.252842E+00
total : 0.154872E+03
cputime/step: 0.408516E+01 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:20:24 2021 <<<
atom: 5 xyz: 1(+) wall time: 4639.5 date: Fri Mar 12 23:20:24 2021
Total PSPW energy : -0.8105256116E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105256116E+01
== Timing ==
cputime in seconds
prologue : 0.157004E+02
main loop : 0.130737E+03
epilogue : 0.252649E+00
total : 0.146690E+03
cputime/step: 0.408552E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:22:51 2021 <<<
atom: 5 xyz: 1(-) wall time: 4786.7 date: Fri Mar 12 23:22:51 2021
Total PSPW energy : -0.8105256186E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105256186E+01
== Timing ==
cputime in seconds
prologue : 0.157160E+02
main loop : 0.134917E+03
epilogue : 0.256974E+00
total : 0.150890E+03
cputime/step: 0.408840E+01 ( 33 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 33
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:25:22 2021 <<<
atom: 5 xyz: 2(+) wall time: 4938.0 date: Fri Mar 12 23:25:22 2021
Total PSPW energy : -0.8105254500E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105254500E+01
== Timing ==
cputime in seconds
prologue : 0.155464E+02
main loop : 0.131019E+03
epilogue : 0.256248E+00
total : 0.146822E+03
cputime/step: 0.409435E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:27:50 2021 <<<
atom: 5 xyz: 2(-) wall time: 5085.3 date: Fri Mar 12 23:27:50 2021
Total PSPW energy : -0.8105254625E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105254625E+01
== Timing ==
cputime in seconds
prologue : 0.155445E+02
main loop : 0.131126E+03
epilogue : 0.253091E+00
total : 0.146924E+03
cputime/step: 0.409770E+01 ( 32 evalulations, 14 linesearches)
== HFX Counters ==
HFX Evalulations = 32
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:30:17 2021 <<<
atom: 5 xyz: 3(+) wall time: 5232.7 date: Fri Mar 12 23:30:17 2021
Total PSPW energy : -0.8105247512E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105247512E+01
== Timing ==
cputime in seconds
prologue : 0.157109E+02
main loop : 0.138757E+03
epilogue : 0.253246E+00
total : 0.154722E+03
cputime/step: 0.408110E+01 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:32:52 2021 <<<
atom: 5 xyz: 3(-) wall time: 5387.9 date: Fri Mar 12 23:32:52 2021
Total PSPW energy : -0.8105247918E+01
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.8105247918E+01
== Timing ==
cputime in seconds
prologue : 0.156450E+02
main loop : 0.138616E+03
epilogue : 0.254201E+00
total : 0.154515E+03
cputime/step: 0.407694E+01 ( 34 evalulations, 15 linesearches)
== HFX Counters ==
HFX Evalulations = 34
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Fri Mar 12 23:35:27 2021 <<<
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.5559 -0.0000 0.0001 -0.3290 -0.0001 -0.0022 -0.0833 0.0869
2 -0.0000 0.5559 0.0000 -0.0001 -0.0521 -0.0000 0.0865 -0.2980
3 0.0001 0.0000 0.5565 -0.0022 -0.0000 -0.0521 0.0007 -0.0021
4 -0.3290 -0.0001 -0.0022 0.3451 0.0001 0.0025 -0.0059 -0.0052
5 -0.0001 -0.0521 -0.0000 0.0001 0.0497 0.0000 0.0267 0.0003
6 -0.0022 -0.0000 -0.0521 0.0025 0.0000 0.0497 0.0003 0.0000
7 -0.0833 0.0865 0.0007 -0.0059 0.0267 0.0003 0.0828 -0.0959
8 0.0869 -0.2980 -0.0021 -0.0052 0.0003 0.0000 -0.0959 0.3121
9 0.0007 -0.0021 -0.0521 -0.0001 0.0003 -0.0062 -0.0008 0.0023
10 -0.0845 -0.0449 0.0756 -0.0061 -0.0136 0.0230 -0.0019 0.0062
11 -0.0450 -0.1169 0.1070 0.0046 -0.0045 -0.0028 -0.0122 -0.0090
12 0.0758 0.1073 -0.2324 -0.0048 -0.0025 -0.0009 -0.0008 -0.0053
13 -0.0820 -0.0415 -0.0741 -0.0058 -0.0131 -0.0233 -0.0020 0.0058
14 -0.0415 -0.1120 -0.1049 0.0044 -0.0046 0.0028 -0.0118 -0.0086
15 -0.0743 -0.1052 -0.2397 0.0047 0.0022 -0.0012 0.0005 0.0051
9 10 11 12 13 14 15
1 0.0007 -0.0845 -0.0450 0.0758 -0.0820 -0.0415 -0.0743
2 -0.0021 -0.0449 -0.1169 0.1073 -0.0415 -0.1120 -0.1052
3 -0.0521 0.0756 0.1070 -0.2324 -0.0741 -0.1049 -0.2397
4 -0.0001 -0.0061 0.0046 -0.0048 -0.0058 0.0044 0.0047
5 0.0003 -0.0136 -0.0045 -0.0025 -0.0131 -0.0046 0.0022
6 -0.0062 0.0230 -0.0028 -0.0009 -0.0233 0.0028 -0.0012
7 -0.0008 -0.0019 -0.0122 -0.0008 -0.0020 -0.0118 0.0005
8 0.0023 0.0062 -0.0090 -0.0053 0.0058 -0.0086 0.0051
9 0.0497 -0.0103 0.0209 -0.0009 0.0104 -0.0213 -0.0012
10 -0.0103 0.0841 0.0503 -0.0838 -0.0020 0.0060 -0.0099
11 0.0209 0.0503 0.1185 -0.1185 0.0060 0.0023 -0.0140
12 -0.0009 -0.0838 -0.1185 0.2424 0.0105 0.0149 -0.0167
13 0.0104 -0.0020 0.0060 0.0105 0.0815 0.0465 0.0822
14 -0.0213 0.0060 0.0023 0.0149 0.0465 0.1132 0.1162
15 -0.0012 -0.0099 -0.0140 -0.0167 0.0822 0.1162 0.2502
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0154 [ 0.0740]
d_dipole_x/ = -0.0000 [ -0.0002]
d_dipole_x/ = 0.0000 [ 0.0001]
d_dipole_x/ = -0.0647 [ -0.3109]
d_dipole_x/ = -0.0000 [ -0.0001]
d_dipole_x/ = -0.0005 [ -0.0025]
d_dipole_x/ = 0.0632 [ 0.3036]
d_dipole_x/ = 0.0360 [ 0.1730]
d_dipole_x/ = 0.0002 [ 0.0008]
d_dipole_x/ = 0.0628 [ 0.3015]
d_dipole_x/ = -0.0121 [ -0.0580]
d_dipole_x/ = 0.0301 [ 0.1448]
d_dipole_x/ = 0.0637 [ 0.3060]
d_dipole_x/ = -0.0111 [ -0.0532]
d_dipole_x/ = -0.0297 [ -0.1427]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0002]
d_dipole_y/ = 0.0154 [ 0.0738]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = 0.0748 [ 0.3591]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.0219 [ 0.1052]
d_dipole_y/ = -0.0487 [ -0.2337]
d_dipole_y/ = -0.0005 [ -0.0024]
d_dipole_y/ = -0.0114 [ -0.0548]
d_dipole_y/ = 0.0502 [ 0.2411]
d_dipole_y/ = 0.0427 [ 0.2049]
d_dipole_y/ = -0.0105 [ -0.0504]
d_dipole_y/ = 0.0521 [ 0.2504]
d_dipole_y/ = -0.0420 [ -0.2019]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0235 [ 0.1131]
d_dipole_z/ = -0.0009 [ -0.0045]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0748 [ 0.3591]
d_dipole_z/ = 0.0002 [ 0.0009]
d_dipole_z/ = -0.0009 [ -0.0042]
d_dipole_z/ = 0.0748 [ 0.3591]
d_dipole_z/ = 0.0192 [ 0.0921]
d_dipole_z/ = 0.0287 [ 0.1380]
d_dipole_z/ = -0.0154 [ -0.0740]
d_dipole_z/ = -0.0187 [ -0.0899]
d_dipole_z/ = -0.0280 [ -0.1343]
d_dipole_z/ = -0.0191 [ -0.0916]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.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
--------------------------------------------------------------------------
C 1 4.6589849D-06 3.1117833D-06 -6.3669652D-06 1.2000000D+01
H 2 2.0266482D+00 4.0044181D-04 1.6376931D-02 1.0078250D+00
H 3 -6.7613185D-01 1.9105372D+00 1.6375970D-02 1.0078250D+00
H 4 -6.8865435D-01 -9.7441256D-01 1.6382404D+00 1.0078250D+00
H 5 -6.6189599D-01 -9.3655461D-01 -1.6710342D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.63272D+01
2 -3.08927D-03 4.63231D+01
3 4.72457D-03 3.70123D-03 4.63728D+01
4 -9.46138D+01 -1.70456D-02 -6.42331D-01 3.42401D+02
5 -1.56026D-02 -1.49753D+01 -1.32533D-04 5.99742D-02 4.93356D+01
6 -6.39021D-01 -1.96487D-05 -1.49804D+01 2.44805D+00 2.66211D-04 4.93549D+01
7 -2.39613D+01 2.48767D+01 2.13181D-01 -5.89469D+00 2.65029D+01 3.04992D-01 8.21845D+01
8 2.49920D+01 -8.56817D+01 -6.04711D-01 -5.11477D+00 2.86825D-01 1.94491D-02 -9.51504D+01 3.09691D+02
9 2.13283D-01 -6.02266D-01 -1.49800D+01 -1.02707D-01 2.85650D-01 -6.13223D+00 -8.25174D-01 2.30807D+00 4.93583D+01
10 -2.42958D+01 -1.29238D+01 2.17273D+01 -6.01672D+00 -1.34979D+01 2.27747D+01 -1.84924D+00 6.12580D+00 -1.02035D+01 8.34150D+01
11 -1.29291D+01 -3.36286D+01 3.07578D+01 4.54486D+00 -4.45989D+00 -2.73782D+00 -1.20664D+01 -8.88984D+00 2.07715D+01 4.98856D+01
12 2.17950D+01 3.08412D+01 -6.68192D+01 -4.72457D+00 -2.48470D+00 -9.23638D-01 -7.64970D-01 -5.28283D+00 -9.24053D-01 -8.31888D+01
13 -2.35860D+01 -1.19393D+01 -2.13001D+01 -5.75663D+00 -1.30067D+01 -2.31333D+01 -2.01919D+00 5.75741D+00 1.03252D+01 -1.94221D+00
14 -1.19434D+01 -3.22097D+01 -3.01539D+01 4.33834D+00 -4.58469D+00 2.73986D+00 -1.17222D+01 -8.56163D+00 -2.11009D+01 5.96211D+00
15 -2.13697D+01 -3.02422D+01 -6.89375D+01 4.63894D+00 2.18191D+00 -1.15294D+00 5.08007D-01 5.10153D+00 -1.15238D+00 -9.80749D+00
11 12 13 14 15
----- ----- ----- ----- -----
11 1.17544D+02
12 -1.17588D+02 2.40538D+02
13 5.91051D+00 1.04193D+01 8.08177D+01
14 2.32975D+00 1.47724D+01 4.60950D+01 1.12351D+02
15 -1.38771D+01 -1.66044D+01 8.15522D+01 1.15284D+02 2.48306D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -331.89 -328.69 -299.59 546.99 602.42 607.51
1 0.01545 0.15249 -0.18920 0.00008 0.00274 0.00007
2 -0.03661 -0.18466 -0.15311 -0.00013 -0.01440 -0.00183
3 0.23654 -0.03777 -0.01125 -0.03436 0.00104 -0.00492
4 0.01598 0.15513 -0.18812 0.00226 0.00035 0.00427
5 -0.03696 -0.18658 -0.16187 0.00087 -0.60939 -0.10266
6 0.23242 -0.03850 -0.01080 -0.29880 0.09089 -0.53974
7 0.01039 0.13263 -0.23653 0.00584 0.57317 0.09913
8 -0.03849 -0.19273 -0.16946 0.00563 0.19252 0.03021
9 0.23238 -0.03554 -0.01095 -0.44813 -0.06712 0.42268
10 0.06835 0.18498 -0.20357 0.21266 -0.35809 0.39055
11 0.02324 -0.23288 -0.17078 0.43934 0.22465 -0.18880
12 0.29750 -0.05272 -0.02843 0.32644 -0.00946 0.05023
13 -0.02750 0.19738 -0.20040 -0.21928 -0.19776 -0.49220
14 -0.11154 -0.20985 -0.16527 -0.44531 0.14815 0.25570
15 0.29847 -0.04236 0.00055 0.31115 -0.01055 0.04785
7 8 9 10 11 12
Frequency 1319.31 1324.97 1331.14 1580.30 1588.60 2972.21
1 0.12628 0.01434 0.00259 -0.00041 -0.00016 -0.00316
2 -0.01575 0.12717 0.00535 -0.00572 -0.00005 -0.00203
3 0.00183 0.00533 -0.13015 -0.00041 0.00039 -0.00003
4 0.10579 0.01698 -0.00303 0.00343 0.00423 0.52178
5 0.06249 -0.52756 -0.02244 0.51440 0.01734 0.00056
6 -0.00382 -0.02254 0.54271 0.01773 -0.50206 0.00437
7 -0.44176 -0.24339 -0.01586 0.46726 0.00694 -0.16950
8 -0.20558 0.01424 -0.00774 0.17175 -0.00177 0.47495
9 -0.01047 -0.01971 0.54679 -0.00587 0.50302 0.00416
10 -0.48012 0.02796 0.16572 -0.22548 -0.40867 -0.16204
11 0.15297 -0.39467 0.22728 -0.32477 0.27565 -0.22835
12 -0.14372 -0.28171 0.10391 -0.28713 -0.00813 0.39281
13 -0.47925 0.03357 -0.17345 -0.24905 0.39852 -0.15534
14 0.15288 -0.38658 -0.25052 -0.31866 -0.29133 -0.21898
15 0.13824 0.26733 0.11413 0.27699 0.00519 -0.40086
13 14 15
Frequency 3176.59 3191.56 3193.39
1 0.07955 0.03510 0.01754
2 -0.03958 0.07115 0.03357
3 0.00080 0.03778 -0.07889
4 -0.72475 -0.31700 -0.15157
5 -0.00772 0.01473 0.00687
6 -0.00603 0.00427 -0.01568
7 -0.19600 0.18225 0.08263
8 0.56641 -0.47222 -0.21325
9 0.00528 0.00278 -0.01650
10 -0.01246 -0.04966 -0.28362
11 -0.04479 -0.06586 -0.39799
12 0.06236 0.13553 0.64891
13 -0.01452 -0.23830 0.14158
14 -0.04778 -0.33182 0.20118
15 -0.07112 -0.59269 0.32367
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -331.887 || 0.010 -0.030 0.171
2 -328.690 || -0.109 0.153 0.028
3 -299.592 || -0.165 -0.122 -0.008
4 546.987 || 0.000 -0.001 -0.165
5 602.415 || 0.018 -0.083 0.006
6 607.507 || 0.001 -0.012 -0.031
7 1319.314 || -0.542 0.091 -0.008
8 1324.971 || -0.092 -0.516 -0.022
9 1331.141 || -0.010 -0.019 0.454
10 1580.303 || -0.019 -0.055 -0.001
11 1588.603 || -0.002 -0.001 0.004
12 2972.208 || -0.089 -0.061 0.003
13 3176.590 || 0.286 -0.153 0.003
14 3191.561 || -0.113 -0.203 -0.107
15 3193.393 || 0.055 0.094 -0.217
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -331.887 || 0.001317 0.030 1.284 3.887
2 -328.690 || 0.001560 0.036 1.520 4.602
3 -299.592 || 0.001824 0.042 1.778 5.383
4 546.987 || 0.001181 0.027 1.152 3.486
5 602.415 || 0.000317 0.007 0.309 0.935
6 607.507 || 0.000048 0.001 0.047 0.141
7 1319.314 || 0.013102 0.302 12.773 38.659
8 1324.971 || 0.011924 0.275 11.624 35.184
9 1331.141 || 0.008965 0.207 8.740 26.453
10 1580.303 || 0.000145 0.003 0.141 0.428
11 1588.603 || 0.000001 0.000 0.001 0.003
12 2972.208 || 0.000504 0.012 0.492 1.488
13 3176.590 || 0.004554 0.105 4.440 13.437
14 3191.561 || 0.002836 0.065 2.765 8.369
15 3193.393 || 0.002558 0.059 2.493 7.547
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.5063D-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 4.69064D+01
2 8.90108D-03 4.69050D+01
3 3.87311D-03 3.88792D-03 4.68399D+01
4 -9.38338D+01 -1.75481D-01 -6.45601D-01 3.40887D+02
5 -6.76718D-04 -1.36634D+01 1.33720D-03 -1.49675D-01 4.64901D+01
6 -6.53033D-01 -3.03244D-03 -1.37737D+01 2.43055D+00 1.87283D-03 4.64953D+01
7 -2.26657D+01 2.53274D+01 2.15478D-01 -6.03343D+00 3.27653D+01 3.26500D-01 7.95988D+01
8 2.51627D+01 -8.48197D+01 -6.06778D-01 -5.35838D+00 2.03204D+00 2.56388D-03 -9.42924D+01 3.08482D+02
9 2.15696D-01 -6.13985D-01 -1.37780D+01 -9.79378D-02 3.08839D-01 -1.32869D+00 -8.09863D-01 2.29448D+00 4.63772D+01
10 -2.30329D+01 -1.30891D+01 2.19428D+01 -5.68375D+00 -1.66154D+01 2.79951D+01 2.40030D+00 6.57816D+00 -1.07120D+01 8.04089D+01
11 -1.30926D+01 -3.23916D+01 3.10453D+01 3.13483D+00 -6.48346D-01 -1.44144D+00 -1.31498D+01 -9.10877D+00 2.57957D+01 4.90079D+01
12 2.19742D+01 3.10899D+01 -6.59808D+01 -4.11346D+00 -1.62496D+00 1.28132D+00 -1.61178D-01 -4.44905D+00 1.34614D+00 -8.25609D+01
13 -2.23241D+01 -1.20936D+01 -2.15261D+01 -5.38408D+00 -1.59979D+01 -2.84988D+01 2.24511D+00 6.24569D+00 1.08755D+01 2.35250D+00
14 -1.21001D+01 -3.09771D+01 -3.04533D+01 2.97875D+00 -7.26550D-01 1.44746D+00 -1.27186D+01 -8.72395D+00 -2.62804D+01 6.19495D+00
15 -2.15502D+01 -3.04863D+01 -6.80943D+01 4.00858D+00 1.30964D+00 1.08006D+00 -9.89925D-02 4.24578D+00 1.14812D+00 -1.04387D+01
11 12 13 14 15
----- ----- ----- ----- -----
11 1.14853D+02
12 -1.16746D+02 2.41115D+02
13 6.18481D+00 1.10107D+01 7.78187D+01
14 6.67595D+00 1.55402D+01 4.52978D+01 1.09665D+02
15 -1.47343D+01 -1.60672D+01 8.08910D+01 1.14376D+02 2.48807D+02
center of mass
--------------
x = 0.00000135 y = 0.00000047 z = -0.00000734
moments of inertia (a.u.)
------------------
11.039201138728 0.000028492409 0.000012707777
0.000028492409 11.039243134885 0.000013905616
0.000012707777 0.000013905616 11.039286978652
Rotational Constants
--------------------
A= 5.453316 cm-1 ( 7.845930 K)
B= 5.453285 cm-1 ( 7.845886 K)
C= 5.453262 cm-1 ( 7.845853 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 28.246 kcal/mol ( 0.045013 au)
Thermal correction to Energy = 30.043 kcal/mol ( 0.047877 au)
Thermal correction to Enthalpy = 30.636 kcal/mol ( 0.048821 au)
Total Entropy = 49.279 cal/mol-K
- Translational = 34.246 cal/mol-K (mol. weight = 16.0313)
- Rotational = 14.955 cal/mol-K (symmetry # = 1)
- Vibrational = 0.079 cal/mol-K
Cv (constant volume heat capacity) = 6.427 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 0.468 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 -0.24466 -0.00807 -0.00072 0.02831 -0.03363 -0.02286
2 -0.00573 -0.00629 -0.24460 0.00017 0.04974 -0.00173
3 0.00068 -0.13969 -0.00168 -0.16599 -0.02949 -0.12017
4 -0.24388 -0.01037 -0.00077 0.03195 -0.03418 -0.02507
5 -0.07708 -0.06174 -0.12197 0.00022 0.63478 -0.08303
6 -0.09391 0.14612 0.00174 -0.61603 0.02371 0.15561
7 -0.17641 0.04503 -0.11644 0.03175 -0.58568 0.04814
8 0.01838 0.01665 -0.28563 -0.00007 -0.14558 0.02056
9 0.00612 -0.62360 0.00719 0.00304 -0.03549 0.21025
10 -0.20261 -0.26743 0.05552 0.39221 0.20470 -0.28306
11 0.04099 0.34684 -0.29489 -0.01610 -0.15916 -0.33754
12 0.04614 -0.03867 -0.00795 -0.02270 -0.05355 -0.42928
13 -0.35573 0.20050 0.05881 -0.34266 0.28063 0.16856
14 -0.00519 -0.32692 -0.27592 0.01661 -0.13110 0.39308
15 0.04437 -0.04260 -0.00770 -0.02826 -0.05261 -0.41727
7 8 9 10 11 12
P.Frequency 1354.73 1364.59 1377.95 1580.73 1588.54 2972.17
1 0.11403 0.00673 0.00287 -0.00080 -0.00019 -0.00290
2 -0.00681 0.11405 0.00688 -0.00695 -0.00009 -0.00277
3 0.00243 0.00698 -0.11492 -0.00056 0.00052 -0.00005
4 0.09403 0.00793 -0.00292 0.00265 0.00416 0.52009
5 0.03528 -0.52635 -0.03365 0.52689 0.01827 -0.00097
6 -0.00719 -0.03286 0.55299 0.02033 -0.50002 0.00414
7 -0.46977 -0.20562 -0.02286 0.47968 0.00827 -0.17076
8 -0.20331 0.01646 -0.00920 0.17459 -0.00126 0.48076
9 -0.01325 -0.02917 0.55734 -0.00422 0.49569 0.00408
10 -0.49264 0.05268 0.16809 -0.22367 -0.41227 -0.16060
11 0.12323 -0.43335 0.22791 -0.31250 0.27860 -0.22798
12 -0.16440 -0.28230 0.11888 -0.27807 -0.00763 0.39102
13 -0.48929 0.06488 -0.17649 -0.24910 0.40206 -0.15415
14 0.12584 -0.41469 -0.26701 -0.30626 -0.29454 -0.21887
15 0.15593 0.26122 0.13918 0.26864 0.00574 -0.39862
13 14 15
P.Frequency 3168.18 3177.56 3183.62
1 0.08426 0.02779 0.00431
2 -0.02820 0.08319 0.00915
3 0.00120 0.01008 -0.08712
4 -0.76852 -0.24242 -0.03183
5 -0.00595 0.01916 0.00205
6 -0.00627 0.00002 -0.01952
7 -0.16303 0.22216 0.02111
8 0.48845 -0.58612 -0.05469
9 0.00451 -0.00324 -0.01923
10 -0.03478 -0.13539 -0.24833
11 -0.07164 -0.18366 -0.35035
12 0.11393 0.32908 0.57314
13 -0.03695 -0.17524 0.20772
14 -0.07511 -0.23990 0.29407
15 -0.12647 -0.44585 0.50291
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.164 -0.013 -0.018
2 -0.000 || -0.003 -0.013 -0.131
3 -0.000 || 0.018 0.154 -0.002
4 0.000 || 0.018 0.001 -0.172
5 0.000 || -0.031 0.107 -0.009
6 0.000 || 0.014 0.010 -0.047
7 1354.727 || -0.557 0.058 -0.010
8 1364.590 || -0.057 -0.531 -0.030
9 1377.948 || -0.013 -0.029 0.463
10 1580.733 || -0.013 -0.040 0.001
11 1588.540 || -0.001 -0.000 0.002
12 2972.173 || -0.088 -0.064 0.003
13 3168.182 || 0.301 -0.119 0.004
14 3177.557 || -0.084 -0.243 -0.030
15 3183.618 || 0.012 0.025 -0.241
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001189 0.027 1.159 3.509
2 -0.000 || 0.000756 0.017 0.737 2.232
3 -0.000 || 0.001037 0.024 1.011 3.060
4 0.000 || 0.001300 0.030 1.267 3.836
5 0.000 || 0.000545 0.013 0.531 1.607
6 0.000 || 0.000109 0.003 0.106 0.322
7 1354.727 || 0.013584 0.313 13.242 40.079
8 1364.590 || 0.012404 0.286 12.092 36.599
9 1377.948 || 0.009331 0.215 9.097 27.533
10 1580.733 || 0.000077 0.002 0.075 0.227
11 1588.540 || 0.000000 0.000 0.000 0.001
12 2972.173 || 0.000510 0.012 0.497 1.504
13 3168.182 || 0.004543 0.105 4.429 13.404
14 3177.557 || 0.002898 0.067 2.825 8.550
15 3183.618 || 0.002554 0.059 2.490 7.537
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 4502.8s wall: 4683.3s
NWChem Input Module
-------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Mar 12 23:35:28 2021 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
processor grid : 8 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 = PBE0 (White and Bird) parameterization
- HFX relaxed
- HFX restricted orbitals : 1 2 3 4
- HFX free-space coulomb solver
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: 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:
C : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 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 Fri Mar 12 23:35:43 2021 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8105260184E+01 -0.34865E-08 0.33010E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Mar 12 23:36:04 2021 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8105260184E+01 ( -0.16211E+01/ion)
total orbital energy: -0.3892713200E+01 ( -0.97318E+00/electron)
hartree energy : 0.1539327511E+02 ( 0.38483E+01/electron)
exc-corr energy : -0.2470152066E+01 ( -0.61754E+00/electron)
HF exchange energy : -0.7460896716E+00 ( -0.18652E+00/electron)
ion-ion energy : 0.9707448928E+01 ( 0.19415E+01/ion)
kinetic (planewave) : 0.6355223930E+01 ( 0.15888E+01/electron)
V_local (planewave) : -0.3557439572E+02 ( -0.88936E+01/electron)
V_nl (planewave) : -0.7705706967E+00 ( -0.19264E+00/electron)
V_Coul (planewave) : 0.3078655022E+02 ( 0.76966E+01/electron)
V_xc. (planewave) : -0.3197341593E+01 ( -0.79934E+00/electron)
K.S. HFX energy : -0.1492179343E+01 ( -0.37304E+00/electron)
Virial Coefficient : -0.1377726085E+01
orbital energies:
-0.4086416E+00 ( -11.120eV)
-0.4086437E+00 ( -11.120eV)
-0.4086462E+00 ( -11.120eV)
-0.7204252E+00 ( -19.604eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe0-118362.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.emovecs
orbital 1 current e=-0.821E-02 (error=0.888E-07) iterations 71( 30 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.268E-01 (error=0.131E-06) iterations 121( 76 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.268E-01 (error=0.730E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.320E-01 (error=0.913E-07) iterations 117( 54 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.333E-01 (error=0.976E-04) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.321E-01 (error=0.150E-06) iterations 121( 21 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.321E-01 (error=0.708E-07) iterations 3( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.320E-01 (error=0.229E-06) iterations 121( 63 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.320E-01 (error=0.911E-07) iterations 3( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.373E-01 (error=0.218E-06) iterations 121( 30 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.373E-01 (error=0.385E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.373E-01 (error=0.988E-07) iterations 90( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.401E-01 (error=0.979E-07) iterations 86( 60 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.377E-01 (error=0.141E-05) iterations 121( 80 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.377E-01 (error=0.889E-07) iterations 65( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.4006901E-01 ( 1.090eV)
0.3766449E-01 ( 1.025eV)
0.3726481E-01 ( 1.014eV)
0.3205390E-01 ( 0.872eV)
0.3203671E-01 ( 0.872eV)
0.3203554E-01 ( 0.872eV)
0.2676745E-01 ( 0.728eV)
-0.8210591E-02 ( -0.223eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.emovecs
Total PSPW energy : -0.8105260184E+01
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, -0.0000, -0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
== Timing ==
cputime in seconds
prologue : 0.155214E+02
main loop : 0.348265E+04
epilogue : 0.253351E+00
total : 0.349842E+04
cputime/step: 0.696530E+03 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.349843E+04 0.699686E+03 100.0 %
i/o time : 0.111494E+01 0.222988E+00 0.0 %
FFTs : 0.301017E+04 0.602035E+03 86.0 %
dot products : 0.621455E+01 0.124291E+01 0.2 %
geodesic : 0.559678E-01 0.111936E-01 0.0 %
ffm_dgemm : 0.274110E-02 0.548220E-03 0.0 %
fmf_dgemm : 0.542655E-01 0.108531E-01 0.0 %
mmm_dgemm : 0.469685E-04 0.939369E-05 0.0 %
m_diagonalize : 0.120876E-03 0.241752E-04 0.0 %
exchange correlation : 0.145468E+01 0.290937E+00 0.0 %
local pseudopotentials : 0.241154E+00 0.482308E-01 0.0 %
non-local pseudopotentials : 0.274858E+02 0.549717E+01 0.8 %
structure factors : 0.674583E+01 0.134917E+01 0.2 %
phase factors : 0.350475E-04 0.700951E-05 0.0 %
masking and packing : 0.118712E+02 0.237424E+01 0.3 %
queue fft : 0.654227E+00 0.130845E+00 0.0 %
queue fft (serial) : 0.231403E+00 0.462806E-01 0.0 %
queue fft (message passing): 0.400485E+00 0.800970E-01 0.0 %
HFX potential : 0.333471E+04 0.666942E+03 95.3 %
non-local psp FFM : 0.110167E+02 0.220334E+01 0.3 %
non-local psp FMF : 0.804060E+01 0.160812E+01 0.2 %
non-local psp FFM A : 0.456552E+01 0.913104E+00 0.1 %
non-local psp FFM B : 0.262956E+01 0.525912E+00 0.1 %
== HFX Counters ==
HFX Evalulations = 5
Lin ACE HFX Evalulations = 0
>>> JOB COMPLETED AT Sat Mar 13 00:33:46 2021 <<<
Task times cpu: 3358.7s wall: 3498.4s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 13 00:33:46 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.movecs
number of processors used: 8
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 4 spin down= 4 ( 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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 25.188163995742798
>>> JOB COMPLETED AT Sat Mar 13 00:34:11 2021 <<<
Task times cpu: 23.3s wall: 25.2s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sat Mar 13 00:34:11 2021 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS0/pspw-pbe0-118362.emovecs
number of processors used: 8
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 35357 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 14466 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 20.434399127960205
>>> JOB COMPLETED AT Sat Mar 13 00:34:32 2021 <<<
Task times cpu: 19.4s wall: 20.4s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 305 21
current total bytes 0 0
maximum total bytes 140342104 36306392
maximum total K-bytes 140343 36307
maximum total M-bytes 141 37
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 8730.8s wall: 9087.4s
# MYMACHINENAME: Eric Bylaska - we17661.emsl.pnl.gov :MYMACHINENAME