Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=76509
bylaska@archive.emsl.pnl.gov:chemdb2/35/53/nwchemarrows-2023-1-22-0-32-170598.out-980295-2023-1-22-1:37:1
argument 1 = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-22-0-32-170598.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /Users/bylaska/Projects/Work/RUNARROWS0
scratch_dir /Users/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 170598 ########################
#
# NWChemJobId: 63c8b69aefbdc84b627fa819
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Jan 18 19:18:27 2023
# - adding tag osmiles:[CH]O:osmiles to input deck.
#
# - pubchem_synonyms = ['methanol', 'methyl alcohol', '67-56-1', 'wood alcohol', 'carbinol', 'Wood spirit', 'Wood naphtha', 'Methylol', 'Methyl hydroxide', 'Pyroxylic spirit', 'Colonial Spirit', 'Columbian Spirit', 'Monohydroxymethane', 'Methylalkohol',
#
# - queue_number = 170598
# - mformula = C1H2O1
# - name = [CH]O
# - smiles = [CH]O
# - csmiles = [CH]O
# - InChI = InChI=1S/CH2O/c1-2/h1-2H
# - InChIKey = UUOIGPDTLYBNGY-UHFFFAOYSA-N
# - pubchem_cid = 887
# - pubchem_smiles = CO
# - pubchem_iupac = methanol
# - pubchem_synonym0 = methanol
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H O
#
#
# __ __ _
# \_ _/ \_
# \_ __/ \_
# \__ _/ \_
# \_ _/ \__
# \_ __/
# \_ ../
# \_/ H
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=C1H2O1 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:[CH]O:osmiles
echo
start pspw-pbe-170598
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 1.36000 -0.24244 0.27485
H 0.36454 -0.55530 0.49938
O 2.60607 0.13380 0.00484
H 2.61803 0.92424 -0.56242
end
nwpw
cutoff 50.0
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
fcc 38.0
end
end
driver; default; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-170598.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 170598 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = Erics-MacBook-Pro-2.local
program = /Users/bylaska/bin/nwchem
date = Sun Jan 22 00:32:37 2023
compiled = Fri_Dec_16_22:34:12_2022
source = /Users/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cda37
ga revision = 5.8.0
use scalapack = F
input = /Users/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-1-22-0-32-170598.nw
prefix = pspw-pbe-170598.
data base = /Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /Users/bylaska/Projects/Work/RUNARROWS0
0 scratch = /Users/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=C1H2O1 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 -0.63944563 -0.24148375 0.17330125
2 H 1.0000 -1.63490563 -0.55434375 0.39783125
3 O 8.0000 0.60662438 0.13475625 -0.09670875
4 H 1.0000 0.61858438 0.92519625 -0.66396875
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.0453184234
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 1.06735
2 Stretch 1 3 1.32934
3 Stretch 3 4 0.97300
4 Bend 1 3 4 111.09181
5 Bend 2 3 4 111.43086
6 Torsion 2 1 4 3 179.99954
XYZ format geometry
-------------------
4
geometry
C -0.63944563 -0.24148375 0.17330125
H -1.63490563 -0.55434375 0.39783125
O 0.60662438 0.13475625 -0.09670875
H 0.61858438 0.92519625 -0.66396875
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.01700 | 1.06735
3 O | 1 C | 2.51209 | 1.32934
4 H | 3 O | 1.83870 | 0.97300
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 O | 179.24
1 C | 3 O | 4 H | 111.09
------------------------------------------------------------------------------
number of included internuclear angles: 2
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=C1H2O1 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
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 -0.63944563 -0.24148375 0.17330125
2 H 1.0000 -1.63490563 -0.55434375 0.39783125
3 O 8.0000 0.60662438 0.13475625 -0.09670875
4 H 1.0000 0.61858438 0.92519625 -0.66396875
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.0453184234
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:32:37 2023 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /Users/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: /Users/bylaska/Projects/Work/RUNARROWS0/H.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for O
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/O.vpp
random planewave guess, initial psi:pspw-pbe-170598.movecs
- spin, nalpha, nbeta: 1 6 0
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
- exact norm=0.600000E+01 norm=0.421453E+01 corrected norm=0.600000E+01 (error=0.178547E+01)
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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:32:39 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.2116627381E+02 -0.49210E+00 0.29122E+01
- 10 steepest descent iterations performed
20 -0.2203512395E+02 -0.50271E-02 0.31968E-01
30 -0.2204786068E+02 -0.58737E-03 0.66409E-03
40 -0.2204967064E+02 -0.44480E-04 0.22033E-03
50 -0.2204986786E+02 -0.86057E-05 0.69274E-04
60 -0.2204991656E+02 -0.20401E-05 0.35370E-04
70 -0.2204992197E+02 -0.95886E-07 0.10579E-05
80 -0.2204992205E+02 -0.72281E-07 0.74554E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:32:45 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2204992205E+02 ( -0.55125E+01/ion)
total orbital energy: -0.6370743072E+01 ( -0.10618E+01/electron)
hartree energy : 0.3477615902E+02 ( 0.57960E+01/electron)
exc-corr energy : -0.5660852967E+01 ( -0.94348E+00/electron)
ion-ion energy : 0.1741627352E+02 ( 0.43541E+01/ion)
kinetic (planewave) : 0.1407872008E+02 ( 0.23465E+01/electron)
V_local (planewave) : -0.8263465914E+02 ( -0.13772E+02/electron)
V_nl (planewave) : -0.2556255664E-01 ( -0.42604E-02/electron)
V_Coul (planewave) : 0.6955231805E+02 ( 0.11592E+02/electron)
V_xc. (planewave) : -0.7341559496E+01 ( -0.12236E+01/electron)
Virial Coefficient : -0.1452508682E+01
orbital energies:
-0.1246788E+00 ( -3.393eV)
-0.3805465E+00 ( -10.355eV)
-0.4277265E+00 ( -11.639eV)
-0.5067204E+00 ( -13.789eV)
-0.6166655E+00 ( -16.780eV)
-0.1129034E+01 ( -30.723eV)
Total PSPW energy : -0.2204992205E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0037, -0.0037, 0.0024 )
spin down ( 0.0037, -0.0037, 0.0024 )
total ( 0.0037, -0.0037, 0.0024 )
ionic ( 0.0103, 0.0336, -0.0241 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0793, 0.4475, -0.3180 ) au
|mu| = 0.5547 au, 1.4098 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.205577E+01
main loop : 0.608108E+01
epilogue : 0.201130E-01
total : 0.815696E+01
cputime/step: 0.332299E-01 ( 183 evalulations, 71 linesearches)
Time spent doing total step percent
total time : 0.815944E+01 0.445871E-01 100.0 %
i/o time : 0.102595E+01 0.560627E-02 12.6 %
FFTs : 0.350449E+01 0.191502E-01 43.0 %
dot products : 0.952930E-01 0.520727E-03 1.2 %
geodesic : 0.197339E+00 0.107835E-02 2.4 %
ffm_dgemm : 0.229492E-01 0.125405E-03 0.3 %
fmf_dgemm : 0.108564E+00 0.593246E-03 1.3 %
mmm_dgemm : 0.352585E-02 0.192669E-04 0.0 %
m_diagonalize : 0.242394E-02 0.132456E-04 0.0 %
exchange correlation : 0.140996E+01 0.770467E-02 17.3 %
local pseudopotentials : 0.234400E-02 0.128087E-04 0.0 %
non-local pseudopotentials : 0.112766E+00 0.616208E-03 1.4 %
structure factors : 0.126770E-01 0.692731E-04 0.2 %
phase factors : 0.899900E-05 0.491749E-07 0.0 %
masking and packing : 0.280048E+00 0.153032E-02 3.4 %
queue fft : 0.109171E+01 0.596561E-02 13.4 %
queue fft (serial) : 0.431294E+00 0.235680E-02 5.3 %
queue fft (message passing): 0.632380E+00 0.345563E-02 7.8 %
non-local psp FFM : 0.595062E-01 0.325170E-03 0.7 %
non-local psp FMF : 0.405820E-01 0.221760E-03 0.5 %
non-local psp FFM A : 0.164333E-01 0.897996E-04 0.2 %
non-local psp FFM B : 0.214961E-01 0.117465E-03 0.3 %
>>> JOB COMPLETED AT Sun Jan 22 00:32:45 2023 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:32:45 2023 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/H.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/O.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-170598.movecs
new_filename: pspw-pbe-170598.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:33:03 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2261647140E+02 -0.29246E-03 0.63127E-01
20 -0.2261756626E+02 -0.51262E-04 0.12498E-03
30 -0.2261781740E+02 -0.82593E-05 0.12700E-04
40 -0.2261784922E+02 -0.97800E-06 0.43946E-06
50 -0.2261785235E+02 -0.84766E-07 0.30905E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:33:16 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2261785235E+02 ( -0.56545E+01/ion)
total orbital energy: -0.6121933308E+01 ( -0.10203E+01/electron)
hartree energy : 0.3563601946E+02 ( 0.59393E+01/electron)
exc-corr energy : -0.5803516383E+01 ( -0.96725E+00/electron)
ion-ion energy : 0.1741627352E+02 ( 0.43541E+01/ion)
kinetic (planewave) : 0.1584357504E+02 ( 0.26406E+01/electron)
V_local (planewave) : -0.8463516051E+02 ( -0.14106E+02/electron)
V_nl (planewave) : -0.1075043473E+01 ( -0.17917E+00/electron)
V_Coul (planewave) : 0.7127203893E+02 ( 0.11879E+02/electron)
V_xc. (planewave) : -0.7527343286E+01 ( -0.12546E+01/electron)
Virial Coefficient : -0.1386398480E+01
orbital energies:
-0.1238862E+00 ( -3.371eV)
-0.3849106E+00 ( -10.474eV)
-0.4144803E+00 ( -11.279eV)
-0.5024413E+00 ( -13.672eV)
-0.6085696E+00 ( -16.560eV)
-0.1026679E+01 ( -27.938eV)
Total PSPW energy : -0.2261785235E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0080, -0.0087, 0.0062 )
spin down ( 0.0080, -0.0087, 0.0062 )
total ( 0.0080, -0.0087, 0.0062 )
ionic ( 0.0103, 0.0336, -0.0241 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0285, 0.5075, -0.3640 ) au
|mu| = 0.6252 au, 1.5890 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.177996E+02
main loop : 0.133154E+02
epilogue : 0.465250E-01
total : 0.311615E+02
cputime/step: 0.121049E+00 ( 110 evalulations, 50 linesearches)
Time spent doing total step percent
total time : 0.311642E+02 0.283311E+00 100.0 %
i/o time : 0.221811E+01 0.201646E-01 7.1 %
FFTs : 0.754754E+01 0.686140E-01 24.2 %
dot products : 0.164274E+00 0.149340E-02 0.5 %
geodesic : 0.320705E+00 0.291550E-02 1.0 %
ffm_dgemm : 0.409391E-01 0.372174E-03 0.1 %
fmf_dgemm : 0.204738E+00 0.186126E-02 0.7 %
mmm_dgemm : 0.345500E-02 0.314091E-04 0.0 %
m_diagonalize : 0.198696E-02 0.180633E-04 0.0 %
exchange correlation : 0.287771E+01 0.261610E-01 9.2 %
local pseudopotentials : 0.806700E-02 0.733364E-04 0.0 %
non-local pseudopotentials : 0.231061E+00 0.210055E-02 0.7 %
structure factors : 0.290874E-01 0.264431E-03 0.1 %
phase factors : 0.179990E-04 0.163627E-06 0.0 %
masking and packing : 0.547969E+00 0.498154E-02 1.8 %
queue fft : 0.230212E+01 0.209284E-01 7.4 %
queue fft (serial) : 0.833947E+00 0.758134E-02 2.7 %
queue fft (message passing): 0.140020E+01 0.127291E-01 4.5 %
non-local psp FFM : 0.119832E+00 0.108938E-02 0.4 %
non-local psp FMF : 0.843130E-01 0.766482E-03 0.3 %
non-local psp FFM A : 0.345456E-01 0.314051E-03 0.1 %
non-local psp FFM B : 0.492620E-01 0.447836E-03 0.2 %
>>> JOB COMPLETED AT Sun Jan 22 00:33:17 2023 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:33:17 2023 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/H.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/O.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-170598.movecs
new_filename: pspw-pbe-170598.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:33:37 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2263647332E+02 -0.17951E-05 0.27055E-03
20 -0.2263647899E+02 -0.18025E-06 0.24500E-06
30 -0.2263647934E+02 -0.92239E-07 0.67826E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:33:52 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2263647934E+02 ( -0.56591E+01/ion)
total orbital energy: -0.6105066490E+01 ( -0.10175E+01/electron)
hartree energy : 0.3567200549E+02 ( 0.59453E+01/electron)
exc-corr energy : -0.5808790715E+01 ( -0.96813E+00/electron)
ion-ion energy : 0.1741627352E+02 ( 0.43541E+01/ion)
kinetic (planewave) : 0.1590951079E+02 ( 0.26516E+01/electron)
V_local (planewave) : -0.8470634497E+02 ( -0.14118E+02/electron)
V_nl (planewave) : -0.1119133451E+01 ( -0.18652E+00/electron)
V_Coul (planewave) : 0.7134401097E+02 ( 0.11891E+02/electron)
V_xc. (planewave) : -0.7533109828E+01 ( -0.12555E+01/electron)
Virial Coefficient : -0.1383736909E+01
orbital energies:
-0.1230658E+00 ( -3.349eV)
-0.3841867E+00 ( -10.454eV)
-0.4133454E+00 ( -11.248eV)
-0.5014258E+00 ( -13.645eV)
-0.6072162E+00 ( -16.523eV)
-0.1023293E+01 ( -27.845eV)
Total PSPW energy : -0.2263647934E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0081, -0.0087, 0.0062 )
spin down ( 0.0081, -0.0087, 0.0062 )
total ( 0.0081, -0.0087, 0.0062 )
ionic ( 0.0103, 0.0336, -0.0241 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0273, 0.5081, -0.3642 ) au
|mu| = 0.6258 au, 1.5905 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.207907E+02
main loop : 0.143825E+02
epilogue : 0.912890E-01
total : 0.352645E+02
cputime/step: 0.271368E+00 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.352668E+02 0.665412E+00 100.0 %
i/o time : 0.407360E+01 0.768603E-01 11.6 %
FFTs : 0.812444E+01 0.153291E+00 23.0 %
dot products : 0.141937E+00 0.267806E-02 0.4 %
geodesic : 0.250242E+00 0.472155E-02 0.7 %
ffm_dgemm : 0.342141E-01 0.645548E-03 0.1 %
fmf_dgemm : 0.186200E+00 0.351320E-02 0.5 %
mmm_dgemm : 0.203400E-02 0.383774E-04 0.0 %
m_diagonalize : 0.950983E-03 0.179431E-04 0.0 %
exchange correlation : 0.336337E+01 0.634599E-01 9.5 %
local pseudopotentials : 0.161370E-01 0.304472E-03 0.0 %
non-local pseudopotentials : 0.247541E+00 0.467058E-02 0.7 %
structure factors : 0.294697E-01 0.556033E-03 0.1 %
phase factors : 0.230000E-04 0.433962E-06 0.0 %
masking and packing : 0.618107E+00 0.116624E-01 1.8 %
queue fft : 0.273318E+01 0.515695E-01 7.8 %
queue fft (serial) : 0.963628E+00 0.181817E-01 2.7 %
queue fft (message passing): 0.169927E+01 0.320616E-01 4.8 %
non-local psp FFM : 0.124514E+00 0.234932E-02 0.4 %
non-local psp FMF : 0.839860E-01 0.158464E-02 0.2 %
non-local psp FFM A : 0.329968E-01 0.622582E-03 0.1 %
non-local psp FFM B : 0.586630E-01 0.110685E-02 0.2 %
>>> JOB COMPLETED AT Sun Jan 22 00:33:52 2023 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:33:52 2023 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/H.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /Users/bylaska/Projects/Work/RUNARROWS0/O.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-170598.movecs
new_filename: pspw-pbe-170598.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:34:14 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2264755067E+02 -0.32840E-06 0.24843E-03
20 -0.2264755120E+02 -0.74846E-07 0.12622E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:34:28 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2264755120E+02 ( -0.56619E+01/ion)
total orbital energy: -0.6102087745E+01 ( -0.10170E+01/electron)
hartree energy : 0.3568683928E+02 ( 0.59478E+01/electron)
exc-corr energy : -0.5812852808E+01 ( -0.96881E+00/electron)
ion-ion energy : 0.1741627352E+02 ( 0.43541E+01/ion)
kinetic (planewave) : 0.1594533115E+02 ( 0.26576E+01/electron)
V_local (planewave) : -0.8474244573E+02 ( -0.14124E+02/electron)
V_nl (planewave) : -0.1140696617E+01 ( -0.19012E+00/electron)
V_Coul (planewave) : 0.7137367857E+02 ( 0.11896E+02/electron)
V_xc. (planewave) : -0.7537955115E+01 ( -0.12563E+01/electron)
Virial Coefficient : -0.1382688054E+01
orbital energies:
-0.1231354E+00 ( -3.351eV)
-0.3843654E+00 ( -10.459eV)
-0.4132509E+00 ( -11.245eV)
-0.5014795E+00 ( -13.646eV)
-0.6071926E+00 ( -16.523eV)
-0.1021620E+01 ( -27.800eV)
Total PSPW energy : -0.2264755120E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0083, -0.0088, 0.0063 )
spin down ( 0.0083, -0.0088, 0.0063 )
total ( 0.0083, -0.0088, 0.0063 )
ionic ( 0.0103, 0.0336, -0.0241 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0242, 0.5087, -0.3648 ) au
|mu| = 0.6265 au, 1.5922 Debye
Translation force removed: ( -0.00864 -0.00245 0.00209)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.051613 0.013276 -0.009945 )
2 H ( 0.014899 0.005622 -0.004362 )
3 O ( -0.041700 -0.011063 0.008332 )
4 H ( 0.008919 0.003193 -0.002597 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.723798E-01
|F|/nion = 0.180949E-01
max|Fatom|= 0.542130E-01 ( 2.788eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.220370E+02
main loop : 0.138943E+02
epilogue : 0.122172E+00
total : 0.360535E+02
cputime/step: 0.408657E+00 ( 34 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.360571E+02 0.106050E+01 100.0 %
i/o time : 0.554560E+01 0.163106E+00 15.4 %
FFTs : 0.766932E+01 0.225568E+00 21.3 %
dot products : 0.163215E+00 0.480045E-02 0.5 %
geodesic : 0.264498E+00 0.777935E-02 0.7 %
ffm_dgemm : 0.327890E-01 0.964383E-03 0.1 %
fmf_dgemm : 0.206165E+00 0.606367E-02 0.6 %
mmm_dgemm : 0.181000E-02 0.532353E-04 0.0 %
m_diagonalize : 0.649987E-03 0.191173E-04 0.0 %
exchange correlation : 0.330899E+01 0.973234E-01 9.2 %
local pseudopotentials : 0.515610E-01 0.151650E-02 0.1 %
non-local pseudopotentials : 0.335853E+00 0.987803E-02 0.9 %
structure factors : 0.468659E-01 0.137841E-02 0.1 %
phase factors : 0.239990E-04 0.705853E-06 0.0 %
masking and packing : 0.640562E+00 0.188401E-01 1.8 %
queue fft : 0.273924E+01 0.805658E-01 7.6 %
queue fft (serial) : 0.968665E+00 0.284902E-01 2.7 %
queue fft (message passing): 0.169333E+01 0.498038E-01 4.7 %
non-local psp FFM : 0.142994E+00 0.420571E-02 0.4 %
non-local psp FMF : 0.117708E+00 0.346200E-02 0.3 %
non-local psp FFM A : 0.377689E-01 0.111085E-02 0.1 %
non-local psp FFM B : 0.703430E-01 0.206891E-02 0.2 %
>>> JOB COMPLETED AT Sun Jan 22 00:34:28 2023 <<<
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -22.64755120 0.0D+00 0.05232 0.02165 0.00000 0.00000 110.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.06735 0.00730
2 Stretch 1 3 1.32934 0.05232
3 Stretch 3 4 0.97300 -0.00053
4 Bend 1 3 4 111.09181 -0.00348
5 Bend 2 3 4 111.43086 0.00290
6 Torsion 2 1 4 3 179.99954 0.00006
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:34:28 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:34:44 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2265146820E+02 -0.75022E-03 0.26356E-01
20 -0.2265420456E+02 -0.12983E-03 0.19679E-03
30 -0.2265496231E+02 -0.44021E-04 0.37358E-04
40 -0.2265520565E+02 -0.13036E-04 0.66701E-05
50 -0.2265527097E+02 -0.30724E-05 0.65106E-06
60 -0.2265528495E+02 -0.57522E-06 0.13965E-06
70 -0.2265528756E+02 -0.10462E-06 0.76155E-08
80 -0.2265528764E+02 -0.86662E-07 0.32322E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:35:49 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2265528764E+02 ( -0.56638E+01/ion)
total orbital energy: -0.6236805630E+01 ( -0.10395E+01/electron)
hartree energy : 0.3614011992E+02 ( 0.60234E+01/electron)
exc-corr energy : -0.5851678915E+01 ( -0.97528E+00/electron)
ion-ion energy : 0.1798408044E+02 ( 0.44960E+01/ion)
kinetic (planewave) : 0.1608993606E+02 ( 0.26817E+01/electron)
V_local (planewave) : -0.8586384956E+02 ( -0.14311E+02/electron)
V_nl (planewave) : -0.1153895588E+01 ( -0.19232E+00/electron)
V_Coul (planewave) : 0.7228023984E+02 ( 0.12047E+02/electron)
V_xc. (planewave) : -0.7589236390E+01 ( -0.12649E+01/electron)
Virial Coefficient : -0.1387621530E+01
orbital energies:
-0.1190107E+00 ( -3.238eV)
-0.4021255E+00 ( -10.942eV)
-0.4208251E+00 ( -11.451eV)
-0.5110136E+00 ( -13.905eV)
-0.6195957E+00 ( -16.860eV)
-0.1045832E+01 ( -28.459eV)
Total PSPW energy : -0.2265528764E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0193, -0.0467, 0.0335 )
spin down ( 0.0193, -0.0467, 0.0335 )
total ( 0.0193, -0.0467, 0.0335 )
ionic ( 0.0114, 0.0079, -0.0057 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0940, 0.6555, -0.4703 ) au
|mu| = 0.8123 au, 2.0644 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.164012E+02
main loop : 0.652256E+02
epilogue : 0.122188E+00
total : 0.817490E+02
cputime/step: 0.407660E+00 ( 160 evalulations, 71 linesearches)
Time spent doing total step percent
total time : 0.817514E+02 0.510946E+00 100.0 %
i/o time : 0.315191E+00 0.196994E-02 0.4 %
FFTs : 0.359241E+02 0.224526E+00 43.9 %
dot products : 0.832411E+00 0.520257E-02 1.0 %
geodesic : 0.146651E+01 0.916570E-02 1.8 %
ffm_dgemm : 0.158735E+00 0.992095E-03 0.2 %
fmf_dgemm : 0.102536E+01 0.640848E-02 1.3 %
mmm_dgemm : 0.773200E-02 0.483250E-04 0.0 %
m_diagonalize : 0.305495E-02 0.190934E-04 0.0 %
exchange correlation : 0.156983E+02 0.981145E-01 19.2 %
local pseudopotentials : 0.228250E-01 0.142656E-03 0.0 %
non-local pseudopotentials : 0.152844E+01 0.955275E-02 1.9 %
structure factors : 0.204197E+00 0.127623E-02 0.2 %
phase factors : 0.150000E-04 0.937500E-07 0.0 %
masking and packing : 0.287247E+01 0.179530E-01 3.5 %
queue fft : 0.128034E+02 0.800211E-01 15.7 %
queue fft (serial) : 0.455420E+01 0.284638E-01 5.6 %
queue fft (message passing): 0.789187E+01 0.493242E-01 9.7 %
non-local psp FFM : 0.665835E+00 0.416147E-02 0.8 %
non-local psp FMF : 0.561607E+00 0.351004E-02 0.7 %
non-local psp FFM A : 0.178263E+00 0.111414E-02 0.2 %
non-local psp FFM B : 0.332564E+00 0.207853E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:35:50 2023 <<<
Line search:
step= 1.00 grad=-6.9D-03 hess=-8.9D-04 energy= -22.655288 mode=negative
new step= 2.00 predicted energy= -22.664794
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.53688275 -0.31827676 0.22706382
2 H 1.0000 -1.57183619 -0.44041293 0.31679401
3 O 8.0000 0.54144236 0.11580261 -0.08241064
4 H 1.0000 0.51813408 0.90701208 -0.65099219
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 32.3248425116
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1068456078 -0.9763089867 0.6971192197
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:35:50 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:36:06 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2265743799E+02 -0.73890E-03 0.29739E-01
20 -0.2266012766E+02 -0.12769E-03 0.20430E-03
30 -0.2266086449E+02 -0.42142E-04 0.34176E-04
40 -0.2266109387E+02 -0.12184E-04 0.56828E-05
50 -0.2266115492E+02 -0.28536E-05 0.51479E-06
60 -0.2266116803E+02 -0.55153E-06 0.11754E-06
70 -0.2266117056E+02 -0.10284E-06 0.76108E-08
80 -0.2266117064E+02 -0.84745E-07 0.34338E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:37:11 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2266117064E+02 ( -0.56653E+01/ion)
total orbital energy: -0.6406772771E+01 ( -0.10678E+01/electron)
hartree energy : 0.3662351066E+02 ( 0.61039E+01/electron)
exc-corr energy : -0.5896031457E+01 ( -0.98267E+00/electron)
ion-ion energy : 0.1861746719E+02 ( 0.46544E+01/ion)
kinetic (planewave) : 0.1625607750E+02 ( 0.27093E+01/electron)
V_local (planewave) : -0.8709802500E+02 ( -0.14516E+02/electron)
V_nl (planewave) : -0.1164169532E+01 ( -0.19403E+00/electron)
V_Coul (planewave) : 0.7324702131E+02 ( 0.12208E+02/electron)
V_xc. (planewave) : -0.7647677052E+01 ( -0.12746E+01/electron)
Virial Coefficient : -0.1394115541E+01
orbital energies:
-0.1182941E+00 ( -3.219eV)
-0.4233168E+00 ( -11.519eV)
-0.4298002E+00 ( -11.696eV)
-0.5225466E+00 ( -14.219eV)
-0.6347400E+00 ( -17.272eV)
-0.1074689E+01 ( -29.244eV)
Total PSPW energy : -0.2266117064E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0238, -0.0785, 0.0562 )
spin down ( 0.0238, -0.0785, 0.0562 )
total ( 0.0238, -0.0785, 0.0562 )
ionic ( 0.0075, -0.0176, 0.0125 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1958, 0.7313, -0.5240 ) au
|mu| = 0.9207 au, 2.3400 Debye
Translation force removed: ( 0.00869 -0.01463 0.01031)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.043482 -0.076469 0.055172 )
2 H ( -0.028608 0.044846 -0.032078 )
3 O ( 0.036092 0.046316 -0.033521 )
4 H ( 0.000853 0.043560 -0.030869 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.148537E+00
|F|/nion = 0.371342E-01
max|Fatom|= 0.103837E+00 ( 5.340eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.160076E+02
main loop : 0.652052E+02
epilogue : 0.119592E+00
total : 0.813324E+02
cputime/step: 0.407532E+00 ( 160 evalulations, 71 linesearches)
Time spent doing total step percent
total time : 0.813347E+02 0.508342E+00 100.0 %
i/o time : 0.320586E+00 0.200366E-02 0.4 %
FFTs : 0.358424E+02 0.224015E+00 44.1 %
dot products : 0.832843E+00 0.520527E-02 1.0 %
geodesic : 0.146658E+01 0.916612E-02 1.8 %
ffm_dgemm : 0.159244E+00 0.995276E-03 0.2 %
fmf_dgemm : 0.103305E+01 0.645658E-02 1.3 %
mmm_dgemm : 0.726900E-02 0.454313E-04 0.0 %
m_diagonalize : 0.277295E-02 0.173310E-04 0.0 %
exchange correlation : 0.156678E+02 0.979236E-01 19.3 %
local pseudopotentials : 0.519190E-01 0.324494E-03 0.1 %
non-local pseudopotentials : 0.152747E+01 0.954671E-02 1.9 %
structure factors : 0.205071E+00 0.128170E-02 0.3 %
phase factors : 0.159990E-04 0.999938E-07 0.0 %
masking and packing : 0.287082E+01 0.179426E-01 3.5 %
queue fft : 0.127981E+02 0.799879E-01 15.7 %
queue fft (serial) : 0.457617E+01 0.286011E-01 5.6 %
queue fft (message passing): 0.786703E+01 0.491690E-01 9.7 %
non-local psp FFM : 0.657973E+00 0.411233E-02 0.8 %
non-local psp FMF : 0.558331E+00 0.348957E-02 0.7 %
non-local psp FFM A : 0.176810E+00 0.110506E-02 0.2 %
non-local psp FFM B : 0.327732E+00 0.204833E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:37:11 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -22.66117064 -1.4D-02 0.09968 0.06705 0.13205 0.21664 273.8
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 1.04599 -0.00746
2 Stretch 1 3 1.20291 -0.08789
3 Stretch 3 4 0.97460 -0.03532
4 Bend 1 3 4 114.93632 -0.09968
5 Bend 2 3 4 106.58053 0.08949
6 Torsion 2 1 4 3 179.73669 -0.00007
Restricting large step in mode 1 eval= 1.2D-03 step= 3.3D+01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:37:11 2023 <<<
================ input data ========================
======================================================
|| Some distances are very short. Check coordinates ||
======================================================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:37:27 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2264976513E+02 -0.31503E-02 0.13585E+00
- 10 steepest descent iterations performed
20 -0.2266055217E+02 -0.25110E-03 0.67174E-03
30 -0.2266209004E+02 -0.65815E-04 0.71471E-04
40 -0.2266246587E+02 -0.18345E-04 0.10168E-04
50 -0.2266254640E+02 -0.39466E-05 0.83620E-06
60 -0.2266256135E+02 -0.60540E-06 0.10066E-06
70 -0.2266256394E+02 -0.91824E-07 0.77893E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:38:34 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2266256394E+02 ( -0.56656E+01/ion)
total orbital energy: -0.6690799011E+01 ( -0.11151E+01/electron)
hartree energy : 0.3749509859E+02 ( 0.62492E+01/electron)
exc-corr energy : -0.5981968349E+01 ( -0.99699E+00/electron)
ion-ion energy : 0.1974493925E+02 ( 0.49362E+01/ion)
kinetic (planewave) : 0.1660180536E+02 ( 0.27670E+01/electron)
V_local (planewave) : -0.8932593054E+02 ( -0.14888E+02/electron)
V_nl (planewave) : -0.1196508255E+01 ( -0.19942E+00/electron)
V_Coul (planewave) : 0.7499019718E+02 ( 0.12498E+02/electron)
V_xc. (planewave) : -0.7760362761E+01 ( -0.12934E+01/electron)
Virial Coefficient : -0.1403016351E+01
orbital energies:
-0.1283864E+00 ( -3.494eV)
-0.4323681E+00 ( -11.765eV)
-0.4599622E+00 ( -12.516eV)
-0.5399495E+00 ( -14.693eV)
-0.6627742E+00 ( -18.035eV)
-0.1121959E+01 ( -30.530eV)
Total PSPW energy : -0.2266256394E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0006, -0.1402, 0.0999 )
spin down ( 0.0006, -0.1402, 0.0999 )
total ( 0.0006, -0.1402, 0.0999 )
ionic ( -0.0192, -0.0747, 0.0525 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2378, 0.7851, -0.5686 ) au
|mu| = 0.9981 au, 2.5369 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.159050E+02
main loop : 0.674070E+02
epilogue : 0.123111E+00
total : 0.834350E+02
cputime/step: 0.406066E+00 ( 166 evalulations, 70 linesearches)
Time spent doing total step percent
total time : 0.834374E+02 0.502635E+00 100.0 %
i/o time : 0.307007E+00 0.184944E-02 0.4 %
FFTs : 0.372093E+02 0.224153E+00 44.6 %
dot products : 0.805840E+00 0.485446E-02 1.0 %
geodesic : 0.139706E+01 0.841604E-02 1.7 %
ffm_dgemm : 0.170613E+00 0.102779E-02 0.2 %
fmf_dgemm : 0.102132E+01 0.615255E-02 1.2 %
mmm_dgemm : 0.640495E-02 0.385840E-04 0.0 %
m_diagonalize : 0.276594E-02 0.166623E-04 0.0 %
exchange correlation : 0.162806E+02 0.980760E-01 19.5 %
local pseudopotentials : 0.216790E-01 0.130596E-03 0.0 %
non-local pseudopotentials : 0.157995E+01 0.951776E-02 1.9 %
structure factors : 0.209603E+00 0.126267E-02 0.3 %
phase factors : 0.140000E-04 0.843373E-07 0.0 %
masking and packing : 0.298434E+01 0.179780E-01 3.6 %
queue fft : 0.132655E+02 0.799124E-01 15.9 %
queue fft (serial) : 0.471237E+01 0.283878E-01 5.6 %
queue fft (message passing): 0.818301E+01 0.492952E-01 9.8 %
non-local psp FFM : 0.684412E+00 0.412296E-02 0.8 %
non-local psp FMF : 0.584591E+00 0.352163E-02 0.7 %
non-local psp FFM A : 0.183581E+00 0.110591E-02 0.2 %
non-local psp FFM B : 0.341733E+00 0.205863E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:38:34 2023 <<<
Line search:
step= 1.00 grad=-1.8D-02 hess= 1.6D-02 energy= -22.662564 mode=downhill
new step= 0.54 predicted energy= -22.665924
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.49136107 -0.36522645 0.26574225
2 H 1.0000 -1.52787420 -0.37799363 0.26948449
3 O 8.0000 0.49906807 0.10419025 -0.07768811
4 H 1.0000 0.47102470 0.90315483 -0.64708362
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 33.4329839384
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0235674818 -1.5735285561 1.1250473874
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:38:34 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:38:50 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2266521516E+02 -0.62501E-03 0.30641E-01
20 -0.2266711987E+02 -0.66509E-04 0.13848E-03
30 -0.2266744068E+02 -0.15593E-04 0.12536E-04
40 -0.2266751685E+02 -0.35631E-05 0.14903E-05
50 -0.2266753384E+02 -0.76766E-06 0.14254E-06
60 -0.2266753737E+02 -0.14853E-06 0.35210E-07
70 -0.2266753769E+02 -0.91831E-07 0.93161E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:39:48 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2266753769E+02 ( -0.56669E+01/ion)
total orbital energy: -0.6567428496E+01 ( -0.10946E+01/electron)
hartree energy : 0.3706377748E+02 ( 0.61773E+01/electron)
exc-corr energy : -0.5938901594E+01 ( -0.98982E+00/electron)
ion-ion energy : 0.1919864984E+02 ( 0.47997E+01/ion)
kinetic (planewave) : 0.1641511744E+02 ( 0.27359E+01/electron)
V_local (planewave) : -0.8823500869E+02 ( -0.14706E+02/electron)
V_nl (planewave) : -0.1171172165E+01 ( -0.19520E+00/electron)
V_Coul (planewave) : 0.7412755495E+02 ( 0.12355E+02/electron)
V_xc. (planewave) : -0.7703920030E+01 ( -0.12840E+01/electron)
Virial Coefficient : -0.1400084162E+01
orbital energies:
-0.1238848E+00 ( -3.371eV)
-0.4326875E+00 ( -11.774eV)
-0.4431321E+00 ( -12.058eV)
-0.5333064E+00 ( -14.512eV)
-0.6505485E+00 ( -17.702eV)
-0.1100155E+01 ( -29.937eV)
Total PSPW energy : -0.2266753769E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0168, -0.1129, 0.0806 )
spin down ( 0.0168, -0.1129, 0.0806 )
total ( 0.0168, -0.1129, 0.0806 )
ionic ( -0.0044, -0.0489, 0.0345 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2537, 0.7681, -0.5535 ) au
|mu| = 0.9801 au, 2.4911 Debye
Translation force removed: ( 0.02364 -0.01491 0.01076)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.121708 -0.129066 0.092858 )
2 H ( -0.053974 0.053130 -0.038041 )
3 O ( 0.100471 0.083720 -0.060169 )
4 H ( -0.019289 0.051721 -0.037912 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.269230E+00
|F|/nion = 0.673075E-01
max|Fatom|= 0.200234E+00 ( 10.297eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.159134E+02
main loop : 0.574067E+02
epilogue : 0.119911E+00
total : 0.734401E+02
cputime/step: 0.407140E+00 ( 141 evalulations, 63 linesearches)
Time spent doing total step percent
total time : 0.734425E+02 0.520868E+00 100.0 %
i/o time : 0.308038E+00 0.218467E-02 0.4 %
FFTs : 0.316390E+02 0.224390E+00 43.1 %
dot products : 0.691593E+00 0.490491E-02 0.9 %
geodesic : 0.122867E+01 0.871397E-02 1.7 %
ffm_dgemm : 0.142078E+00 0.100765E-02 0.2 %
fmf_dgemm : 0.908330E+00 0.644206E-02 1.2 %
mmm_dgemm : 0.639900E-02 0.453830E-04 0.0 %
m_diagonalize : 0.246995E-02 0.175174E-04 0.0 %
exchange correlation : 0.138071E+02 0.979225E-01 18.8 %
local pseudopotentials : 0.511110E-01 0.362489E-03 0.1 %
non-local pseudopotentials : 0.134600E+01 0.954609E-02 1.8 %
structure factors : 0.180678E+00 0.128141E-02 0.2 %
phase factors : 0.150000E-04 0.106383E-06 0.0 %
masking and packing : 0.253748E+01 0.179963E-01 3.5 %
queue fft : 0.112631E+02 0.798803E-01 15.3 %
queue fft (serial) : 0.401452E+01 0.284717E-01 5.5 %
queue fft (message passing): 0.693328E+01 0.491722E-01 9.4 %
non-local psp FFM : 0.581687E+00 0.412544E-02 0.8 %
non-local psp FMF : 0.490100E+00 0.347589E-02 0.7 %
non-local psp FFM A : 0.156007E+00 0.110643E-02 0.2 %
non-local psp FFM B : 0.289476E+00 0.205302E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:39:48 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -22.66753769 -6.4D-03 0.18875 0.10056 0.07496 0.11651 430.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.03660 -0.01652
2 Stretch 1 3 1.14858 -0.18875
3 Stretch 3 4 0.98150 -0.04560
4 Bend 1 3 4 118.78388 -0.10925
5 Bend 2 3 4 104.70012 0.10373
6 Torsion 2 1 4 3 -179.22701 0.00002
Restricting large step in mode 1 eval= 4.0D-03 step= 1.1D+01 new= 3.0D-01
Restricting large step in mode 2 eval= 1.8D-02 step=-1.2D+00 new=-3.0D-01
Restricting large step in mode 3 eval= 1.3D-01 step=-5.4D-01 new=-3.0D-01
Restricting overall step due to large component. alpha= 0.60
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:39:48 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:40:04 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2269207967E+02 -0.21848E-02 0.68211E-01
- 10 steepest descent iterations performed
20 -0.2269827550E+02 -0.97173E-04 0.28644E-03
30 -0.2269875823E+02 -0.17180E-04 0.16233E-04
40 -0.2269884547E+02 -0.34348E-05 0.20464E-05
50 -0.2269886021E+02 -0.62218E-06 0.21750E-06
60 -0.2269886261E+02 -0.90915E-07 0.23596E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:41:02 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2269886261E+02 ( -0.56747E+01/ion)
total orbital energy: -0.6511877492E+01 ( -0.10853E+01/electron)
hartree energy : 0.3704807224E+02 ( 0.61747E+01/electron)
exc-corr energy : -0.5930366297E+01 ( -0.98839E+00/electron)
ion-ion energy : 0.1909888933E+02 ( 0.47747E+01/ion)
kinetic (planewave) : 0.1631747595E+02 ( 0.27196E+01/electron)
V_local (planewave) : -0.8810957041E+02 ( -0.14685E+02/electron)
V_nl (planewave) : -0.1123363429E+01 ( -0.18723E+00/electron)
V_Coul (planewave) : 0.7409614447E+02 ( 0.12349E+02/electron)
V_xc. (planewave) : -0.7692564078E+01 ( -0.12821E+01/electron)
Virial Coefficient : -0.1399073822E+01
orbital energies:
-0.1488397E+00 ( -4.050eV)
-0.4030547E+00 ( -10.968eV)
-0.4378833E+00 ( -11.916eV)
-0.5296103E+00 ( -14.412eV)
-0.6489694E+00 ( -17.659eV)
-0.1087581E+01 ( -29.595eV)
Total PSPW energy : -0.2269886261E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0155, -0.1830, 0.1324 )
spin down ( -0.0155, -0.1830, 0.1324 )
total ( -0.0155, -0.1830, 0.1324 )
ionic ( -0.0345, -0.1114, 0.0811 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2280, 0.8591, -0.6163 ) au
|mu| = 1.0817 au, 2.7491 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.159428E+02
main loop : 0.584610E+02
epilogue : 0.125981E+00
total : 0.745298E+02
cputime/step: 0.405979E+00 ( 144 evalulations, 60 linesearches)
Time spent doing total step percent
total time : 0.745322E+02 0.517584E+00 100.0 %
i/o time : 0.310951E+00 0.215938E-02 0.4 %
FFTs : 0.323543E+02 0.224683E+00 43.4 %
dot products : 0.662732E+00 0.460230E-02 0.9 %
geodesic : 0.113502E+01 0.788206E-02 1.5 %
ffm_dgemm : 0.153449E+00 0.106562E-02 0.2 %
fmf_dgemm : 0.875549E+00 0.608020E-02 1.2 %
mmm_dgemm : 0.746796E-02 0.518608E-04 0.0 %
m_diagonalize : 0.263895E-02 0.183260E-04 0.0 %
exchange correlation : 0.141141E+02 0.980148E-01 18.9 %
local pseudopotentials : 0.224760E-01 0.156083E-03 0.0 %
non-local pseudopotentials : 0.137925E+01 0.957813E-02 1.9 %
structure factors : 0.183478E+00 0.127416E-02 0.2 %
phase factors : 0.150000E-04 0.104167E-06 0.0 %
masking and packing : 0.257928E+01 0.179116E-01 3.5 %
queue fft : 0.115471E+02 0.801882E-01 15.5 %
queue fft (serial) : 0.411456E+01 0.285733E-01 5.5 %
queue fft (message passing): 0.710829E+01 0.493631E-01 9.5 %
non-local psp FFM : 0.601593E+00 0.417773E-02 0.8 %
non-local psp FMF : 0.507624E+00 0.352517E-02 0.7 %
non-local psp FFM A : 0.158666E+00 0.110184E-02 0.2 %
non-local psp FFM B : 0.297066E+00 0.206296E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:41:02 2023 <<<
Line search:
step= 0.60 grad=-7.0D-02 hess= 3.0D-02 energy= -22.698863 mode=downhill
new step= 1.17 predicted energy= -22.708513
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.43997958 -0.59022715 0.41576768
2 H 1.0000 -1.34983483 -0.18677132 0.13759523
3 O 8.0000 0.36234752 0.08346160 -0.05193323
4 H 1.0000 0.37832439 0.95766187 -0.69097468
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 33.3182111210
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.3466333834 -3.9736771513 2.8832698076
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:41:02 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:41:19 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2268803970E+02 -0.21053E-02 0.92594E-01
- 10 steepest descent iterations performed
20 -0.2269320539E+02 -0.57068E-04 0.23454E-03
30 -0.2269345287E+02 -0.69781E-05 0.11366E-04
40 -0.2269348641E+02 -0.12902E-05 0.85941E-06
50 -0.2269349137E+02 -0.20405E-06 0.75992E-07
60 -0.2269349172E+02 -0.83930E-07 0.33044E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:42:11 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2269349172E+02 ( -0.56734E+01/ion)
total orbital energy: -0.6426468150E+01 ( -0.10711E+01/electron)
hartree energy : 0.3715741882E+02 ( 0.61929E+01/electron)
exc-corr energy : -0.5925866965E+01 ( -0.98764E+00/electron)
ion-ion energy : 0.1912938205E+02 ( 0.47823E+01/ion)
kinetic (planewave) : 0.1630146209E+02 ( 0.27169E+01/electron)
V_local (planewave) : -0.8824747947E+02 ( -0.14708E+02/electron)
V_nl (planewave) : -0.1108408242E+01 ( -0.18473E+00/electron)
V_Coul (planewave) : 0.7431483763E+02 ( 0.12386E+02/electron)
V_xc. (planewave) : -0.7686880162E+01 ( -0.12811E+01/electron)
Virial Coefficient : -0.1394226488E+01
orbital energies:
-0.1670364E+00 ( -4.545eV)
-0.3686467E+00 ( -10.031eV)
-0.4328067E+00 ( -11.777eV)
-0.5200328E+00 ( -14.151eV)
-0.6456962E+00 ( -17.570eV)
-0.1079015E+01 ( -29.362eV)
Total PSPW energy : -0.2269349172E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0759, -0.2481, 0.1806 )
spin down ( -0.0759, -0.2481, 0.1806 )
total ( -0.0759, -0.2481, 0.1806 )
ionic ( -0.0878, -0.1715, 0.1257 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1425, 0.9186, -0.6586 ) au
|mu| = 1.1393 au, 2.8956 Debye
Translation force removed: ( 0.05187 0.01869 -0.01344)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.167742 -0.113192 0.080988 )
2 H ( -0.111415 -0.015898 0.010152 )
3 O ( 0.149597 0.091572 -0.065548 )
4 H ( -0.078529 -0.037294 0.028135 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.322007E+00
|F|/nion = 0.805017E-01
max|Fatom|= 0.217966E+00 ( 11.208eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.160938E+02
main loop : 0.526571E+02
epilogue : 0.119784E+00
total : 0.688706E+02
cputime/step: 0.405055E+00 ( 130 evalulations, 53 linesearches)
Time spent doing total step percent
total time : 0.688733E+02 0.529795E+00 100.0 %
i/o time : 0.310246E+00 0.238651E-02 0.5 %
FFTs : 0.291077E+02 0.223905E+00 42.3 %
dot products : 0.568697E+00 0.437459E-02 0.8 %
geodesic : 0.970517E+00 0.746552E-02 1.4 %
ffm_dgemm : 0.133104E+00 0.102388E-02 0.2 %
fmf_dgemm : 0.768139E+00 0.590876E-02 1.1 %
mmm_dgemm : 0.548195E-02 0.421688E-04 0.0 %
m_diagonalize : 0.207496E-02 0.159612E-04 0.0 %
exchange correlation : 0.127214E+02 0.978570E-01 18.5 %
local pseudopotentials : 0.514780E-01 0.395985E-03 0.1 %
non-local pseudopotentials : 0.124700E+01 0.959229E-02 1.8 %
structure factors : 0.169482E+00 0.130371E-02 0.2 %
phase factors : 0.149990E-04 0.115377E-06 0.0 %
masking and packing : 0.233113E+01 0.179318E-01 3.4 %
queue fft : 0.103875E+02 0.799039E-01 15.1 %
queue fft (serial) : 0.370765E+01 0.285204E-01 5.4 %
queue fft (message passing): 0.638613E+01 0.491241E-01 9.3 %
non-local psp FFM : 0.534673E+00 0.411287E-02 0.8 %
non-local psp FMF : 0.454053E+00 0.349272E-02 0.7 %
non-local psp FFM A : 0.142865E+00 0.109896E-02 0.2 %
non-local psp FFM B : 0.267710E+00 0.205931E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:42:11 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -22.69349172 -2.6D-02 0.18449 0.09141 0.24298 0.42590 574.2
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 1.03344 -0.07423
2 Stretch 1 3 1.14731 -0.18449
3 Stretch 3 4 1.08298 0.02405
4 Bend 1 3 4 136.45603 0.08348
5 Bend 2 3 4 101.75467 -0.05515
6 Torsion 2 1 4 3 177.95600 -0.00205
Restricting large step in mode 1 eval= 5.4D-03 step=-2.1D+00 new=-3.0D-01
Restricting large step in mode 2 eval= 2.4D-02 step=-3.7D-01 new=-3.0D-01
Restricting overall step due to large component. alpha= 0.72
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:42:11 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:42:27 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2271987945E+02 -0.19503E-02 0.18341E+00
- 10 steepest descent iterations performed
20 -0.2272492857E+02 -0.80608E-04 0.29896E-03
30 -0.2272534678E+02 -0.16290E-04 0.30614E-04
40 -0.2272541576E+02 -0.28151E-05 0.19600E-05
50 -0.2272542466E+02 -0.29772E-06 0.84353E-07
60 -0.2272542535E+02 -0.98528E-07 0.36952E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:43:22 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2272542535E+02 ( -0.56814E+01/ion)
total orbital energy: -0.6208906987E+01 ( -0.10348E+01/electron)
hartree energy : 0.3608424571E+02 ( 0.60140E+01/electron)
exc-corr energy : -0.5824880881E+01 ( -0.97081E+00/electron)
ion-ion energy : 0.1783858140E+02 ( 0.44596E+01/ion)
kinetic (planewave) : 0.1579280852E+02 ( 0.26321E+01/electron)
V_local (planewave) : -0.8563317308E+02 ( -0.14272E+02/electron)
V_nl (planewave) : -0.9830070188E+00 ( -0.16383E+00/electron)
V_Coul (planewave) : 0.7216849141E+02 ( 0.12028E+02/electron)
V_xc. (planewave) : -0.7554026820E+01 ( -0.12590E+01/electron)
Virial Coefficient : -0.1393147741E+01
orbital energies:
-0.1776943E+00 ( -4.835eV)
-0.3700856E+00 ( -10.071eV)
-0.4001089E+00 ( -10.888eV)
-0.5035355E+00 ( -13.702eV)
-0.6220312E+00 ( -16.926eV)
-0.1030998E+01 ( -28.055eV)
Total PSPW energy : -0.2272542535E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0129, -0.2286, 0.1709 )
spin down ( 0.0129, -0.2286, 0.1709 )
total ( 0.0129, -0.2286, 0.1709 )
ionic ( -0.0084, -0.1506, 0.1148 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2547, 0.9352, -0.6730 ) au
|mu| = 1.1800 au, 2.9990 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.160868E+02
main loop : 0.544018E+02
epilogue : 0.124403E+00
total : 0.706130E+02
cputime/step: 0.405984E+00 ( 134 evalulations, 55 linesearches)
Time spent doing total step percent
total time : 0.706157E+02 0.526983E+00 100.0 %
i/o time : 0.317145E+00 0.236675E-02 0.4 %
FFTs : 0.301279E+02 0.224835E+00 42.7 %
dot products : 0.590817E+00 0.440908E-02 0.8 %
geodesic : 0.102907E+01 0.767961E-02 1.5 %
ffm_dgemm : 0.138106E+00 0.103064E-02 0.2 %
fmf_dgemm : 0.804328E+00 0.600245E-02 1.1 %
mmm_dgemm : 0.897595E-02 0.669847E-04 0.0 %
m_diagonalize : 0.223296E-02 0.166639E-04 0.0 %
exchange correlation : 0.131304E+02 0.979884E-01 18.6 %
local pseudopotentials : 0.226620E-01 0.169119E-03 0.0 %
non-local pseudopotentials : 0.127813E+01 0.953829E-02 1.8 %
structure factors : 0.169490E+00 0.126485E-02 0.2 %
phase factors : 0.149990E-04 0.111933E-06 0.0 %
masking and packing : 0.241383E+01 0.180137E-01 3.4 %
queue fft : 0.107648E+02 0.803340E-01 15.2 %
queue fft (serial) : 0.383417E+01 0.286132E-01 5.4 %
queue fft (message passing): 0.663303E+01 0.495002E-01 9.4 %
non-local psp FFM : 0.553256E+00 0.412878E-02 0.8 %
non-local psp FMF : 0.474126E+00 0.353825E-02 0.7 %
non-local psp FFM A : 0.147633E+00 0.110174E-02 0.2 %
non-local psp FFM B : 0.274675E+00 0.204981E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:43:22 2023 <<<
Line search:
step= 0.72 grad=-8.8D-02 hess= 6.0D-02 energy= -22.725425 mode=accept
new step= 0.72 predicted energy= -22.725425
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.46292387 -0.58470569 0.40342622
2 H 1.0000 -1.46352411 -0.22732670 0.17027300
3 O 8.0000 0.47696768 0.10667988 -0.05835526
4 H 1.0000 0.40033780 0.96947751 -0.70488896
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.9507002774
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0472205806 -3.6143736879 2.6817087344
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:43:22 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:43:39 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2272542539E+02 -0.44501E-07 0.16266E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:43:41 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2272542539E+02 ( -0.56814E+01/ion)
total orbital energy: -0.6208897707E+01 ( -0.10348E+01/electron)
hartree energy : 0.3608425534E+02 ( 0.60140E+01/electron)
exc-corr energy : -0.5824881963E+01 ( -0.97081E+00/electron)
ion-ion energy : 0.1783858140E+02 ( 0.44596E+01/ion)
kinetic (planewave) : 0.1579280983E+02 ( 0.26321E+01/electron)
V_local (planewave) : -0.8563318712E+02 ( -0.14272E+02/electron)
V_nl (planewave) : -0.9830028869E+00 ( -0.16383E+00/electron)
V_Coul (planewave) : 0.7216851068E+02 ( 0.12028E+02/electron)
V_xc. (planewave) : -0.7554028213E+01 ( -0.12590E+01/electron)
Virial Coefficient : -0.1393147120E+01
orbital energies:
-0.1776935E+00 ( -4.835eV)
-0.3700852E+00 ( -10.071eV)
-0.4001082E+00 ( -10.888eV)
-0.5035345E+00 ( -13.702eV)
-0.6220306E+00 ( -16.926eV)
-0.1030997E+01 ( -28.055eV)
Total PSPW energy : -0.2272542539E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0129, -0.2286, 0.1709 )
spin down ( 0.0129, -0.2286, 0.1709 )
total ( 0.0129, -0.2286, 0.1709 )
ionic ( -0.0084, -0.1506, 0.1148 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2547, 0.9352, -0.6730 ) au
|mu| = 1.1800 au, 2.9990 Debye
Translation force removed: ( 0.00937 0.01008 -0.00820)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.017944 -0.025615 0.022855 )
2 H ( -0.016225 -0.000508 -0.000900 )
3 O ( 0.018139 0.024085 -0.021008 )
4 H ( -0.021179 -0.038418 0.031784 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.777814E-01
|F|/nion = 0.194454E-01
max|Fatom|= 0.541732E-01 ( 2.786eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.165144E+02
main loop : 0.212589E+01
epilogue : 0.119634E+00
total : 0.187600E+02
cputime/step: 0.425178E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.187634E+02 0.375267E+01 100.0 %
i/o time : 0.308438E+00 0.616876E-01 1.6 %
FFTs : 0.120592E+01 0.241185E+00 6.4 %
dot products : 0.261428E-01 0.522856E-02 0.1 %
geodesic : 0.154710E-01 0.309420E-02 0.1 %
ffm_dgemm : 0.204500E-02 0.409000E-03 0.0 %
fmf_dgemm : 0.131680E-01 0.263360E-02 0.1 %
mmm_dgemm : 0.970000E-04 0.194000E-04 0.0 %
m_diagonalize : 0.939980E-04 0.187996E-04 0.0 %
exchange correlation : 0.490577E+00 0.981154E-01 2.6 %
local pseudopotentials : 0.513560E-01 0.102712E-01 0.3 %
non-local pseudopotentials : 0.582950E-01 0.116590E-01 0.3 %
structure factors : 0.106360E-01 0.212720E-02 0.1 %
phase factors : 0.140000E-04 0.280000E-05 0.0 %
masking and packing : 0.111103E+00 0.222206E-01 0.6 %
queue fft : 0.399643E+00 0.799286E-01 2.1 %
queue fft (serial) : 0.141148E+00 0.282296E-01 0.8 %
queue fft (message passing): 0.247171E+00 0.494342E-01 1.3 %
non-local psp FFM : 0.203400E-01 0.406800E-02 0.1 %
non-local psp FMF : 0.171740E-01 0.343480E-02 0.1 %
non-local psp FFM A : 0.544599E-02 0.108920E-02 0.0 %
non-local psp FFM B : 0.101590E-01 0.203180E-02 0.1 %
>>> JOB COMPLETED AT Sun Jan 22 00:43:41 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -22.72542539 -3.2D-02 0.03589 0.01995 0.09814 0.21911 663.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.08779 -0.00498
2 Stretch 1 3 1.25485 -0.02260
3 Stretch 3 4 1.08088 0.03589
4 Bend 1 3 4 127.36014 -0.00709
5 Bend 2 3 4 97.70595 0.02260
6 Torsion 2 1 4 3 176.23438 -0.00176
Restricting large step in mode 1 eval= 5.6D-03 step=-1.1D+00 new=-3.0D-01
Restricting large step in mode 2 eval= 2.2D-02 step=-5.7D-01 new=-3.0D-01
Restricting overall step due to large component. alpha= 0.90
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:43:41 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:43:58 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273053201E+02 -0.57055E-03 0.14538E-01
20 -0.2273249148E+02 -0.79684E-04 0.81058E-04
30 -0.2273284710E+02 -0.14088E-04 0.15616E-04
40 -0.2273290330E+02 -0.19492E-05 0.11604E-05
50 -0.2273291085E+02 -0.24351E-06 0.20983E-06
60 -0.2273291151E+02 -0.81251E-07 0.78943E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:44:48 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273291151E+02 ( -0.56832E+01/ion)
total orbital energy: -0.6215333070E+01 ( -0.10359E+01/electron)
hartree energy : 0.3615431920E+02 ( 0.60257E+01/electron)
exc-corr energy : -0.5836473071E+01 ( -0.97275E+00/electron)
ion-ion energy : 0.1790409206E+02 ( 0.44760E+01/ion)
kinetic (planewave) : 0.1581065977E+02 ( 0.26351E+01/electron)
V_local (planewave) : -0.8577058895E+02 ( -0.14295E+02/electron)
V_nl (planewave) : -0.9949205148E+00 ( -0.16582E+00/electron)
V_Coul (planewave) : 0.7230863839E+02 ( 0.12051E+02/electron)
V_xc. (planewave) : -0.7569121774E+01 ( -0.12615E+01/electron)
Virial Coefficient : -0.1393110291E+01
orbital energies:
-0.1833246E+00 ( -4.989eV)
-0.3655835E+00 ( -9.948eV)
-0.3972680E+00 ( -10.810eV)
-0.5029294E+00 ( -13.686eV)
-0.6254794E+00 ( -17.020eV)
-0.1033082E+01 ( -28.112eV)
Total PSPW energy : -0.2273291151E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0392, -0.2389, 0.1828 )
spin down ( 0.0392, -0.2389, 0.1828 )
total ( 0.0392, -0.2389, 0.1828 )
ionic ( 0.0190, -0.1525, 0.1209 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2430, 1.0367, -0.7434 ) au
|mu| = 1.2986 au, 3.3006 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.171878E+02
main loop : 0.500304E+02
epilogue : 0.123259E+00
total : 0.673415E+02
cputime/step: 0.406752E+00 ( 123 evalulations, 55 linesearches)
Time spent doing total step percent
total time : 0.673440E+02 0.547512E+00 100.0 %
i/o time : 0.310675E+00 0.252581E-02 0.5 %
FFTs : 0.275743E+02 0.224181E+00 40.9 %
dot products : 0.600785E+00 0.488443E-02 0.9 %
geodesic : 0.109164E+01 0.887511E-02 1.6 %
ffm_dgemm : 0.123175E+00 0.100142E-02 0.2 %
fmf_dgemm : 0.794289E+00 0.645764E-02 1.2 %
mmm_dgemm : 0.599900E-02 0.487724E-04 0.0 %
m_diagonalize : 0.223197E-02 0.181461E-04 0.0 %
exchange correlation : 0.120609E+02 0.980559E-01 17.9 %
local pseudopotentials : 0.228180E-01 0.185512E-03 0.0 %
non-local pseudopotentials : 0.116568E+01 0.947707E-02 1.7 %
structure factors : 0.155687E+00 0.126574E-02 0.2 %
phase factors : 0.160000E-04 0.130081E-06 0.0 %
masking and packing : 0.221782E+01 0.180311E-01 3.3 %
queue fft : 0.983528E+01 0.799617E-01 14.6 %
queue fft (serial) : 0.351881E+01 0.286082E-01 5.2 %
queue fft (message passing): 0.604681E+01 0.491611E-01 9.0 %
non-local psp FFM : 0.497051E+00 0.404107E-02 0.7 %
non-local psp FMF : 0.437431E+00 0.355635E-02 0.6 %
non-local psp FFM A : 0.133948E+00 0.108901E-02 0.2 %
non-local psp FFM B : 0.249194E+00 0.202597E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:44:48 2023 <<<
Line search:
step= 0.90 grad=-1.1D-02 hess= 3.2D-03 energy= -22.732912 mode=downhill
new step= 1.76 predicted energy= -22.735283
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.43326460 -0.62655288 0.40548902
2 H 1.0000 -1.35153726 -0.09049275 0.08510754
3 O 8.0000 0.51766491 0.13351653 -0.04890400
4 H 1.0000 0.21799445 0.84765410 -0.63123756
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.9453156862
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7713651638 -3.6547748318 2.8262214004
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:44:48 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:45:04 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273225072E+02 -0.45007E-03 0.11693E-01
20 -0.2273376149E+02 -0.60772E-04 0.57163E-04
30 -0.2273403347E+02 -0.10588E-04 0.10941E-04
40 -0.2273407545E+02 -0.14251E-05 0.82467E-06
50 -0.2273408077E+02 -0.16463E-06 0.15250E-06
60 -0.2273408109E+02 -0.83863E-07 0.27732E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:45:52 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273408109E+02 ( -0.56835E+01/ion)
total orbital energy: -0.6238213759E+01 ( -0.10397E+01/electron)
hartree energy : 0.3624579916E+02 ( 0.60410E+01/electron)
exc-corr energy : -0.5850312335E+01 ( -0.97505E+00/electron)
ion-ion energy : 0.1801305918E+02 ( 0.45033E+01/ion)
kinetic (planewave) : 0.1584907626E+02 ( 0.26415E+01/electron)
V_local (planewave) : -0.8598109629E+02 ( -0.14330E+02/electron)
V_nl (planewave) : -0.1010607074E+01 ( -0.16843E+00/electron)
V_Coul (planewave) : 0.7249159833E+02 ( 0.12082E+02/electron)
V_xc. (planewave) : -0.7587184989E+01 ( -0.12645E+01/electron)
Virial Coefficient : -0.1393601094E+01
orbital energies:
-0.1910151E+00 ( -5.198eV)
-0.3614305E+00 ( -9.835eV)
-0.3955872E+00 ( -10.765eV)
-0.5054786E+00 ( -13.755eV)
-0.6268341E+00 ( -17.057eV)
-0.1038761E+01 ( -28.266eV)
Total PSPW energy : -0.2273408109E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0583, -0.2377, 0.1863 )
spin down ( 0.0583, -0.2377, 0.1863 )
total ( 0.0583, -0.2377, 0.1863 )
ionic ( 0.0377, -0.1493, 0.1232 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2473, 1.0611, -0.7573 ) au
|mu| = 1.3268 au, 3.3723 Debye
Translation force removed: ( 0.00338 0.00245 -0.00340)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.010407 0.005538 0.006542 )
2 H ( -0.011897 -0.011561 0.003931 )
3 O ( 0.009376 -0.002569 -0.006545 )
4 H ( -0.000650 -0.001117 0.009165 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.263714E-01
|F|/nion = 0.659285E-02
max|Fatom|= 0.170487E-01 ( 0.877eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.156953E+02
main loop : 0.483059E+02
epilogue : 0.119756E+00
total : 0.641209E+02
cputime/step: 0.409372E+00 ( 118 evalulations, 53 linesearches)
Time spent doing total step percent
total time : 0.641232E+02 0.543417E+00 100.0 %
i/o time : 0.306265E+00 0.259547E-02 0.5 %
FFTs : 0.266242E+02 0.225629E+00 41.5 %
dot products : 0.607881E+00 0.515153E-02 0.9 %
geodesic : 0.104647E+01 0.886837E-02 1.6 %
ffm_dgemm : 0.120098E+00 0.101778E-02 0.2 %
fmf_dgemm : 0.765635E+00 0.648844E-02 1.2 %
mmm_dgemm : 0.615500E-02 0.521610E-04 0.0 %
m_diagonalize : 0.210196E-02 0.178132E-04 0.0 %
exchange correlation : 0.116321E+02 0.985768E-01 18.1 %
local pseudopotentials : 0.581950E-01 0.493178E-03 0.1 %
non-local pseudopotentials : 0.115253E+01 0.976719E-02 1.8 %
structure factors : 0.153306E+00 0.129920E-02 0.2 %
phase factors : 0.150000E-04 0.127119E-06 0.0 %
masking and packing : 0.213767E+01 0.181159E-01 3.3 %
queue fft : 0.947270E+01 0.802771E-01 14.8 %
queue fft (serial) : 0.337958E+01 0.286405E-01 5.3 %
queue fft (message passing): 0.582969E+01 0.494042E-01 9.1 %
non-local psp FFM : 0.500093E+00 0.423808E-02 0.8 %
non-local psp FMF : 0.418912E+00 0.355010E-02 0.7 %
non-local psp FFM A : 0.133388E+00 0.113040E-02 0.2 %
non-local psp FFM B : 0.246383E+00 0.208799E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:45:52 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -22.73408109 -8.7D-03 0.02851 0.01702 0.17042 0.34574 795.1
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 1.11051 -0.01248
2 Stretch 1 3 1.29940 -0.00477
3 Stretch 3 4 0.96897 0.00335
4 Bend 1 3 4 114.51516 0.02622
5 Bend 2 3 4 79.85467 -0.02851
6 Torsion 2 1 4 3 171.24058 -0.00685
Restricting large step in mode 1 eval= 8.3D-03 step= 8.8D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:45:52 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:46:08 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273368967E+02 -0.48202E-03 0.25995E-01
20 -0.2273503863E+02 -0.41604E-04 0.80950E-04
30 -0.2273521008E+02 -0.66839E-05 0.24167E-04
40 -0.2273524327E+02 -0.16756E-05 0.50274E-05
50 -0.2273525038E+02 -0.22536E-06 0.10628E-05
60 -0.2273525087E+02 -0.79927E-07 0.16912E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:46:58 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273525087E+02 ( -0.56838E+01/ion)
total orbital energy: -0.6257323038E+01 ( -0.10429E+01/electron)
hartree energy : 0.3619540012E+02 ( 0.60326E+01/electron)
exc-corr energy : -0.5854105090E+01 ( -0.97568E+00/electron)
ion-ion energy : 0.1797960299E+02 ( 0.44949E+01/ion)
kinetic (planewave) : 0.1586970483E+02 ( 0.26450E+01/electron)
V_local (planewave) : -0.8589987888E+02 ( -0.14317E+02/electron)
V_nl (planewave) : -0.1025974849E+01 ( -0.17100E+00/electron)
V_Coul (planewave) : 0.7239080024E+02 ( 0.12065E+02/electron)
V_xc. (planewave) : -0.7591974385E+01 ( -0.12653E+01/electron)
Virial Coefficient : -0.1394293599E+01
orbital energies:
-0.1853664E+00 ( -5.044eV)
-0.3697464E+00 ( -10.061eV)
-0.3949754E+00 ( -10.748eV)
-0.5044634E+00 ( -13.727eV)
-0.6327718E+00 ( -17.219eV)
-0.1041338E+01 ( -28.336eV)
Total PSPW energy : -0.2273525087E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0695, -0.2236, 0.1593 )
spin down ( 0.0695, -0.2236, 0.1593 )
total ( 0.0695, -0.2236, 0.1593 )
ionic ( 0.0486, -0.1350, 0.0963 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2504, 1.0626, -0.7556 ) au
|mu| = 1.3277 au, 3.3745 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.158596E+02
main loop : 0.496542E+02
epilogue : 0.123201E+00
total : 0.656370E+02
cputime/step: 0.407002E+00 ( 122 evalulations, 54 linesearches)
Time spent doing total step percent
total time : 0.656394E+02 0.538028E+00 100.0 %
i/o time : 0.313100E+00 0.256639E-02 0.5 %
FFTs : 0.274029E+02 0.224614E+00 41.7 %
dot products : 0.578090E+00 0.473844E-02 0.9 %
geodesic : 0.103964E+01 0.852164E-02 1.6 %
ffm_dgemm : 0.120804E+00 0.990198E-03 0.2 %
fmf_dgemm : 0.790059E+00 0.647590E-02 1.2 %
mmm_dgemm : 0.482700E-02 0.395656E-04 0.0 %
m_diagonalize : 0.216096E-02 0.177128E-04 0.0 %
exchange correlation : 0.119742E+02 0.981494E-01 18.2 %
local pseudopotentials : 0.218550E-01 0.179139E-03 0.0 %
non-local pseudopotentials : 0.116743E+01 0.956911E-02 1.8 %
structure factors : 0.155347E+00 0.127333E-02 0.2 %
phase factors : 0.149990E-04 0.122943E-06 0.0 %
masking and packing : 0.219196E+01 0.179669E-01 3.3 %
queue fft : 0.975781E+01 0.799820E-01 14.9 %
queue fft (serial) : 0.348487E+01 0.285645E-01 5.3 %
queue fft (message passing): 0.599904E+01 0.491725E-01 9.1 %
non-local psp FFM : 0.512958E+00 0.420457E-02 0.8 %
non-local psp FMF : 0.425152E+00 0.348485E-02 0.6 %
non-local psp FFM A : 0.136379E+00 0.111786E-02 0.2 %
non-local psp FFM B : 0.254206E+00 0.208366E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:46:58 2023 <<<
Line search:
step= 1.00 grad=-4.5D-03 hess= 3.4D-03 energy= -22.735251 mode=downhill
new step= 0.67 predicted energy= -22.735608
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
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 -0.43494194 -0.59769952 0.41154024
2 H 1.0000 -1.39443734 -0.12532871 0.09386337
3 O 8.0000 0.52919838 0.12855667 -0.07573957
4 H 1.0000 0.25103840 0.85859656 -0.61920904
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.9007045378
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.9080822592 -3.4477594803 2.5284141006
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:46:58 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:47:14 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273537820E+02 -0.47986E-04 0.26037E-02
20 -0.2273551488E+02 -0.43376E-05 0.83959E-05
30 -0.2273553295E+02 -0.69958E-06 0.26502E-05
40 -0.2273553636E+02 -0.16890E-06 0.49692E-06
50 -0.2273553681E+02 -0.83876E-07 0.32249E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:47:55 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273553681E+02 ( -0.56839E+01/ion)
total orbital energy: -0.6251126073E+01 ( -0.10419E+01/electron)
hartree energy : 0.3620822839E+02 ( 0.60347E+01/electron)
exc-corr energy : -0.5852681239E+01 ( -0.97545E+00/electron)
ion-ion energy : 0.1798633783E+02 ( 0.44966E+01/ion)
kinetic (planewave) : 0.1586141170E+02 ( 0.26436E+01/electron)
V_local (planewave) : -0.8591821964E+02 ( -0.14320E+02/electron)
V_nl (planewave) : -0.1020613845E+01 ( -0.17010E+00/electron)
V_Coul (planewave) : 0.7241645678E+02 ( 0.12069E+02/electron)
V_xc. (planewave) : -0.7590161062E+01 ( -0.12650E+01/electron)
Virial Coefficient : -0.1394109061E+01
orbital energies:
-0.1871552E+00 ( -5.093eV)
-0.3674795E+00 ( -10.000eV)
-0.3949800E+00 ( -10.748eV)
-0.5048181E+00 ( -13.737eV)
-0.6307606E+00 ( -17.164eV)
-0.1040370E+01 ( -28.310eV)
Total PSPW energy : -0.2273553681E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0669, -0.2281, 0.1680 )
spin down ( 0.0669, -0.2281, 0.1680 )
total ( 0.0669, -0.2281, 0.1680 )
ionic ( 0.0460, -0.1396, 0.1049 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2509, 1.0629, -0.7571 ) au
|mu| = 1.3289 au, 3.3776 Debye
Translation force removed: ( 0.00142 -0.00381 0.00210)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.004634 0.003330 0.001120 )
2 H ( -0.000954 0.002549 -0.003124 )
3 O ( 0.004104 -0.004520 0.000454 )
4 H ( -0.004068 0.013619 -0.007223 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.185106E-01
|F|/nion = 0.462764E-02
max|Fatom|= 0.159431E-01 ( 0.820eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.159355E+02
main loop : 0.415730E+02
epilogue : 0.120496E+00
total : 0.576290E+02
cputime/step: 0.411614E+00 ( 101 evalulations, 44 linesearches)
Time spent doing total step percent
total time : 0.576314E+02 0.570608E+00 100.0 %
i/o time : 0.310371E+00 0.307298E-02 0.5 %
FFTs : 0.229351E+02 0.227080E+00 39.8 %
dot products : 0.483019E+00 0.478237E-02 0.8 %
geodesic : 0.827627E+00 0.819433E-02 1.4 %
ffm_dgemm : 0.104944E+00 0.103905E-02 0.2 %
fmf_dgemm : 0.634550E+00 0.628268E-02 1.1 %
mmm_dgemm : 0.591200E-02 0.585347E-04 0.0 %
m_diagonalize : 0.198496E-02 0.196531E-04 0.0 %
exchange correlation : 0.102345E+02 0.101332E+00 17.8 %
local pseudopotentials : 0.527220E-01 0.522000E-03 0.1 %
non-local pseudopotentials : 0.975350E+00 0.965693E-02 1.7 %
structure factors : 0.130396E+00 0.129105E-02 0.2 %
phase factors : 0.160000E-04 0.158416E-06 0.0 %
masking and packing : 0.182707E+01 0.180898E-01 3.2 %
queue fft : 0.810878E+01 0.802849E-01 14.1 %
queue fft (serial) : 0.288629E+01 0.285771E-01 5.0 %
queue fft (message passing): 0.499805E+01 0.494857E-01 8.7 %
non-local psp FFM : 0.421582E+00 0.417408E-02 0.7 %
non-local psp FMF : 0.355923E+00 0.352399E-02 0.6 %
non-local psp FFM A : 0.111040E+00 0.109940E-02 0.2 %
non-local psp FFM B : 0.206541E+00 0.204496E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:47:56 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -22.73553681 -1.5D-03 0.01129 0.00491 0.03898 0.06695 918.4
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 1.11565 0.00049
2 Stretch 1 3 1.30171 -0.00372
3 Stretch 3 4 0.95168 -0.01129
4 Bend 1 3 4 115.16792 -0.00005
5 Bend 2 3 4 82.01289 -0.00056
6 Torsion 2 1 4 3 177.15779 -0.00168
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:47:56 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:48:11 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273552010E+02 -0.52342E-04 0.29732E-02
20 -0.2273569273E+02 -0.67884E-05 0.10341E-04
30 -0.2273572399E+02 -0.12269E-05 0.33081E-05
40 -0.2273572955E+02 -0.23534E-06 0.33630E-06
50 -0.2273573020E+02 -0.79500E-07 0.28550E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:48:54 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273573020E+02 ( -0.56839E+01/ion)
total orbital energy: -0.6225202123E+01 ( -0.10375E+01/electron)
hartree energy : 0.3612980988E+02 ( 0.60216E+01/electron)
exc-corr energy : -0.5841014446E+01 ( -0.97350E+00/electron)
ion-ion energy : 0.1788536826E+02 ( 0.44713E+01/ion)
kinetic (planewave) : 0.1581282879E+02 ( 0.26355E+01/electron)
V_local (planewave) : -0.8572071604E+02 ( -0.14287E+02/electron)
V_nl (planewave) : -0.1002006658E+01 ( -0.16700E+00/electron)
V_Coul (planewave) : 0.7225961977E+02 ( 0.12043E+02/electron)
V_xc. (planewave) : -0.7574927987E+01 ( -0.12625E+01/electron)
Virial Coefficient : -0.1393680486E+01
orbital energies:
-0.1867346E+00 ( -5.081eV)
-0.3668559E+00 ( -9.983eV)
-0.3938348E+00 ( -10.717eV)
-0.5035331E+00 ( -13.702eV)
-0.6265495E+00 ( -17.049eV)
-0.1035093E+01 ( -28.167eV)
Total PSPW energy : -0.2273573020E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0639, -0.2370, 0.1691 )
spin down ( 0.0639, -0.2370, 0.1691 )
total ( 0.0639, -0.2370, 0.1691 )
ionic ( 0.0429, -0.1488, 0.1064 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2527, 1.0589, -0.7533 ) au
|mu| = 1.3238 au, 3.3646 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.158111E+02
main loop : 0.426065E+02
epilogue : 0.125050E+00
total : 0.585427E+02
cputime/step: 0.409678E+00 ( 104 evalulations, 45 linesearches)
Time spent doing total step percent
total time : 0.585451E+02 0.562934E+00 100.0 %
i/o time : 0.312430E+00 0.300413E-02 0.5 %
FFTs : 0.234695E+02 0.225668E+00 40.1 %
dot products : 0.488443E+00 0.469657E-02 0.8 %
geodesic : 0.857454E+00 0.824475E-02 1.5 %
ffm_dgemm : 0.103977E+00 0.999780E-03 0.2 %
fmf_dgemm : 0.659345E+00 0.633986E-02 1.1 %
mmm_dgemm : 0.796200E-02 0.765577E-04 0.0 %
m_diagonalize : 0.185596E-02 0.178458E-04 0.0 %
exchange correlation : 0.102083E+02 0.981571E-01 17.4 %
local pseudopotentials : 0.225200E-01 0.216538E-03 0.0 %
non-local pseudopotentials : 0.100573E+01 0.967050E-02 1.7 %
structure factors : 0.133610E+00 0.128471E-02 0.2 %
phase factors : 0.169990E-04 0.163452E-06 0.0 %
masking and packing : 0.190750E+01 0.183413E-01 3.3 %
queue fft : 0.850863E+01 0.818138E-01 14.5 %
queue fft (serial) : 0.300785E+01 0.289216E-01 5.1 %
queue fft (message passing): 0.525775E+01 0.505553E-01 9.0 %
non-local psp FFM : 0.441159E+00 0.424191E-02 0.8 %
non-local psp FMF : 0.368341E+00 0.354174E-02 0.6 %
non-local psp FFM A : 0.117118E+00 0.112613E-02 0.2 %
non-local psp FFM B : 0.217538E+00 0.209171E-02 0.4 %
>>> JOB COMPLETED AT Sun Jan 22 00:48:54 2023 <<<
Line search:
step= 1.00 grad=-7.2D-04 hess= 5.3D-04 energy= -22.735730 mode=downhill
new step= 0.68 predicted energy= -22.735783
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
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 -0.43804301 -0.59555250 0.41846466
2 H 1.0000 -1.39899296 -0.13359030 0.09464435
3 O 8.0000 0.52846265 0.11926628 -0.07864800
4 H 1.0000 0.25943082 0.87400151 -0.62400601
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.8113746318
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.8690490808 -3.5503671304 2.5553674427
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:48:54 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:49:10 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273575779E+02 -0.52617E-05 0.29437E-03
20 -0.2273577533E+02 -0.69956E-06 0.10057E-05
30 -0.2273577845E+02 -0.11345E-06 0.30587E-06
40 -0.2273577854E+02 -0.95194E-07 0.58234E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:49:39 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273577854E+02 ( -0.56839E+01/ion)
total orbital energy: -0.6233369229E+01 ( -0.10389E+01/electron)
hartree energy : 0.3615398429E+02 ( 0.60257E+01/electron)
exc-corr energy : -0.5844611693E+01 ( -0.97410E+00/electron)
ion-ion energy : 0.1791656174E+02 ( 0.44791E+01/ion)
kinetic (planewave) : 0.1582769440E+02 ( 0.26379E+01/electron)
V_local (planewave) : -0.8578164624E+02 ( -0.14297E+02/electron)
V_nl (planewave) : -0.1007761031E+01 ( -0.16796E+00/electron)
V_Coul (planewave) : 0.7230796858E+02 ( 0.12051E+02/electron)
V_xc. (planewave) : -0.7579624932E+01 ( -0.12633E+01/electron)
Virial Coefficient : -0.1393826736E+01
orbital energies:
-0.1868456E+00 ( -5.084eV)
-0.3670979E+00 ( -9.989eV)
-0.3941837E+00 ( -10.726eV)
-0.5039528E+00 ( -13.713eV)
-0.6278827E+00 ( -17.086eV)
-0.1036722E+01 ( -28.211eV)
Total PSPW energy : -0.2273577854E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0650, -0.2342, 0.1688 )
spin down ( 0.0650, -0.2342, 0.1688 )
total ( 0.0650, -0.2342, 0.1688 )
ionic ( 0.0439, -0.1459, 0.1059 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2530, 1.0600, -0.7550 ) au
|mu| = 1.3258 au, 3.3696 Debye
Translation force removed: ( 0.00003 0.00028 -0.00055)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.002271 -0.001055 0.002088 )
2 H ( 0.000486 -0.000627 -0.000011 )
3 O ( 0.001643 0.000941 -0.001746 )
4 H ( 0.000000 -0.000564 0.001445 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.450547E-02
|F|/nion = 0.112637E-02
max|Fatom|= 0.326050E-02 ( 0.168eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.158584E+02
main loop : 0.289099E+02
epilogue : 0.122047E+00
total : 0.448903E+02
cputime/step: 0.407182E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.448927E+02 0.632292E+00 100.0 %
i/o time : 0.314689E+00 0.443224E-02 0.7 %
FFTs : 0.159373E+02 0.224469E+00 35.5 %
dot products : 0.322639E+00 0.454421E-02 0.7 %
geodesic : 0.571560E+00 0.805014E-02 1.3 %
ffm_dgemm : 0.690801E-01 0.972959E-03 0.2 %
fmf_dgemm : 0.449458E+00 0.633039E-02 1.0 %
mmm_dgemm : 0.399100E-02 0.562113E-04 0.0 %
m_diagonalize : 0.126597E-02 0.178306E-04 0.0 %
exchange correlation : 0.694580E+01 0.978281E-01 15.5 %
local pseudopotentials : 0.510780E-01 0.719408E-03 0.1 %
non-local pseudopotentials : 0.684126E+00 0.963558E-02 1.5 %
structure factors : 0.926787E-01 0.130533E-02 0.2 %
phase factors : 0.140000E-04 0.197183E-06 0.0 %
masking and packing : 0.128174E+01 0.180526E-01 2.9 %
queue fft : 0.567722E+01 0.799608E-01 12.6 %
queue fft (serial) : 0.202452E+01 0.285143E-01 4.5 %
queue fft (message passing): 0.349237E+01 0.491883E-01 7.8 %
non-local psp FFM : 0.292874E+00 0.412499E-02 0.7 %
non-local psp FMF : 0.247715E+00 0.348894E-02 0.6 %
non-local psp FFM A : 0.784048E-01 0.110429E-02 0.2 %
non-local psp FFM B : 0.145092E+00 0.204355E-02 0.3 %
>>> JOB COMPLETED AT Sun Jan 22 00:49:39 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -22.73577854 -2.4D-04 0.00247 0.00116 0.01302 0.02897 1021.8
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 1.11431 0.00068
2 Stretch 1 3 1.30085 -0.00247
3 Stretch 3 4 0.96924 0.00073
4 Bend 1 3 4 115.89231 -0.00042
5 Bend 2 3 4 82.91857 0.00062
6 Torsion 2 1 4 3 179.04166 -0.00061
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:49:39 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:49:56 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273574821E+02 -0.10760E-04 0.63557E-03
20 -0.2273578279E+02 -0.12664E-05 0.21245E-05
30 -0.2273578798E+02 -0.18888E-06 0.78171E-06
40 -0.2273578860E+02 -0.96122E-07 0.36771E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:50:28 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273578860E+02 ( -0.56839E+01/ion)
total orbital energy: -0.6230033398E+01 ( -0.10383E+01/electron)
hartree energy : 0.3614880787E+02 ( 0.60248E+01/electron)
exc-corr energy : -0.5844454806E+01 ( -0.97408E+00/electron)
ion-ion energy : 0.1790810477E+02 ( 0.44770E+01/ion)
kinetic (planewave) : 0.1582544792E+02 ( 0.26376E+01/electron)
V_local (planewave) : -0.8576623864E+02 ( -0.14294E+02/electron)
V_nl (planewave) : -0.1007455713E+01 ( -0.16791E+00/electron)
V_Coul (planewave) : 0.7229761573E+02 ( 0.12050E+02/electron)
V_xc. (planewave) : -0.7579402699E+01 ( -0.12632E+01/electron)
Virial Coefficient : -0.1393671852E+01
orbital energies:
-0.1879551E+00 ( -5.115eV)
-0.3661132E+00 ( -9.963eV)
-0.3934020E+00 ( -10.705eV)
-0.5037448E+00 ( -13.708eV)
-0.6278248E+00 ( -17.084eV)
-0.1035977E+01 ( -28.191eV)
Total PSPW energy : -0.2273578860E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0645, -0.2363, 0.1671 )
spin down ( 0.0645, -0.2363, 0.1671 )
total ( 0.0645, -0.2363, 0.1671 )
ionic ( 0.0433, -0.1480, 0.1043 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2546, 1.0598, -0.7533 ) au
|mu| = 1.3250 au, 3.3675 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.165531E+02
main loop : 0.325805E+02
epilogue : 0.122324E+00
total : 0.492559E+02
cputime/step: 0.407256E+00 ( 80 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.492583E+02 0.615728E+00 100.0 %
i/o time : 0.306793E+00 0.383491E-02 0.6 %
FFTs : 0.180683E+02 0.225854E+00 36.7 %
dot products : 0.399033E+00 0.498791E-02 0.8 %
geodesic : 0.693684E+00 0.867105E-02 1.4 %
ffm_dgemm : 0.828551E-01 0.103569E-02 0.2 %
fmf_dgemm : 0.519814E+00 0.649767E-02 1.1 %
mmm_dgemm : 0.100360E-01 0.125450E-03 0.0 %
m_diagonalize : 0.152597E-02 0.190747E-04 0.0 %
exchange correlation : 0.781316E+01 0.976645E-01 15.9 %
local pseudopotentials : 0.246790E-01 0.308488E-03 0.1 %
non-local pseudopotentials : 0.770410E+00 0.963012E-02 1.6 %
structure factors : 0.100657E+00 0.125821E-02 0.2 %
phase factors : 0.150000E-04 0.187500E-06 0.0 %
masking and packing : 0.143776E+01 0.179719E-01 2.9 %
queue fft : 0.643841E+01 0.804802E-01 13.1 %
queue fft (serial) : 0.229055E+01 0.286318E-01 4.7 %
queue fft (message passing): 0.396942E+01 0.496177E-01 8.1 %
non-local psp FFM : 0.337371E+00 0.421714E-02 0.7 %
non-local psp FMF : 0.285542E+00 0.356927E-02 0.6 %
non-local psp FFM A : 0.879087E-01 0.109886E-02 0.2 %
non-local psp FFM B : 0.164599E+00 0.205749E-02 0.3 %
>>> JOB COMPLETED AT Sun Jan 22 00:50:28 2023 <<<
Line search:
step= 1.00 grad=-5.7D-05 hess= 4.7D-05 energy= -22.735789 mode=downhill
new step= 0.61 predicted energy= -22.735796
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
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 -0.43828235 -0.59524087 0.42271681
2 H 1.0000 -1.39605465 -0.13258993 0.09122545
3 O 8.0000 0.52814337 0.11743933 -0.08242555
4 H 1.0000 0.25705113 0.87451647 -0.62106170
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.7948471615
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.8625641713 -3.5715897816 2.5455746526
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:50:28 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:50:44 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273579055E+02 -0.16685E-05 0.98286E-04
20 -0.2273579588E+02 -0.18042E-06 0.31280E-06
30 -0.2273579623E+02 -0.90166E-07 0.16622E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:51:06 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273579623E+02 ( -0.56839E+01/ion)
total orbital energy: -0.6231192821E+01 ( -0.10385E+01/electron)
hartree energy : 0.3615089106E+02 ( 0.60251E+01/electron)
exc-corr energy : -0.5844544717E+01 ( -0.97409E+00/electron)
ion-ion energy : 0.1791130540E+02 ( 0.44778E+01/ion)
kinetic (planewave) : 0.1582644475E+02 ( 0.26377E+01/electron)
V_local (planewave) : -0.8577224335E+02 ( -0.14295E+02/electron)
V_nl (planewave) : -0.1007649374E+01 ( -0.16794E+00/electron)
V_Coul (planewave) : 0.7230178212E+02 ( 0.12050E+02/electron)
V_xc. (planewave) : -0.7579526970E+01 ( -0.12633E+01/electron)
Virial Coefficient : -0.1393720316E+01
orbital energies:
-0.1874964E+00 ( -5.102eV)
-0.3664986E+00 ( -9.973eV)
-0.3936905E+00 ( -10.713eV)
-0.5038098E+00 ( -13.709eV)
-0.6278424E+00 ( -17.085eV)
-0.1036259E+01 ( -28.198eV)
Total PSPW energy : -0.2273579623E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0647, -0.2355, 0.1679 )
spin down ( 0.0647, -0.2355, 0.1679 )
total ( 0.0647, -0.2355, 0.1679 )
ionic ( 0.0436, -0.1471, 0.1050 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2533, 1.0600, -0.7554 ) au
|mu| = 1.3260 au, 3.3703 Debye
Translation force removed: ( 0.00023 0.00021 -0.00032)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.001787 -0.000016 0.000273 )
2 H ( -0.000270 -0.000634 0.000488 )
3 O ( 0.001422 0.000153 -0.000320 )
4 H ( -0.000381 -0.000496 0.000435 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.259022E-02
|F|/nion = 0.647554E-03
max|Fatom|= 0.180792E-02 ( 0.093eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.159370E+02
main loop : 0.216721E+02
epilogue : 0.120052E+00
total : 0.377292E+02
cputime/step: 0.408907E+00 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.377316E+02 0.711916E+00 100.0 %
i/o time : 0.308568E+00 0.582204E-02 0.8 %
FFTs : 0.119456E+02 0.225389E+00 31.7 %
dot products : 0.250250E+00 0.472170E-02 0.7 %
geodesic : 0.435118E+00 0.820977E-02 1.2 %
ffm_dgemm : 0.528331E-01 0.996850E-03 0.1 %
fmf_dgemm : 0.337707E+00 0.637182E-02 0.9 %
mmm_dgemm : 0.209300E-02 0.394906E-04 0.0 %
m_diagonalize : 0.966983E-03 0.182450E-04 0.0 %
exchange correlation : 0.520698E+01 0.982448E-01 13.8 %
local pseudopotentials : 0.511470E-01 0.965038E-03 0.1 %
non-local pseudopotentials : 0.515947E+00 0.973485E-02 1.4 %
structure factors : 0.706478E-01 0.133298E-02 0.2 %
phase factors : 0.159990E-04 0.301868E-06 0.0 %
masking and packing : 0.964138E+00 0.181913E-01 2.6 %
queue fft : 0.424906E+01 0.801709E-01 11.3 %
queue fft (serial) : 0.151195E+01 0.285273E-01 4.0 %
queue fft (message passing): 0.261860E+01 0.494076E-01 6.9 %
non-local psp FFM : 0.218390E+00 0.412057E-02 0.6 %
non-local psp FMF : 0.186859E+00 0.352564E-02 0.5 %
non-local psp FFM A : 0.577568E-01 0.108975E-02 0.2 %
non-local psp FFM B : 0.108105E+00 0.203972E-02 0.3 %
>>> JOB COMPLETED AT Sun Jan 22 00:51:06 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -22.73579623 -1.8D-05 0.00154 0.00092 0.00472 0.00812 1108.8
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 1.11412 -0.00011
2 Stretch 1 3 1.30271 -0.00102
3 Stretch 3 4 0.96788 0.00020
4 Bend 1 3 4 115.84460 0.00154
5 Bend 2 3 4 82.72382 -0.00126
6 Torsion 2 1 4 3 -179.95351 -0.00009
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:51:06 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:51:22 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273579960E+02 -0.56189E-06 0.43114E-04
20 -0.2273580080E+02 -0.81661E-07 0.44837E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:51:37 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273580080E+02 ( -0.56840E+01/ion)
total orbital energy: -0.6230809828E+01 ( -0.10385E+01/electron)
hartree energy : 0.3614385313E+02 ( 0.60240E+01/electron)
exc-corr energy : -0.5844147059E+01 ( -0.97402E+00/electron)
ion-ion energy : 0.1790401612E+02 ( 0.44760E+01/ion)
kinetic (planewave) : 0.1582406468E+02 ( 0.26373E+01/electron)
V_local (planewave) : -0.8575659593E+02 ( -0.14293E+02/electron)
V_nl (planewave) : -0.1006991752E+01 ( -0.16783E+00/electron)
V_Coul (planewave) : 0.7228770627E+02 ( 0.12048E+02/electron)
V_xc. (planewave) : -0.7578993096E+01 ( -0.12632E+01/electron)
Virial Coefficient : -0.1393755331E+01
orbital energies:
-0.1875204E+00 ( -5.103eV)
-0.3668674E+00 ( -9.983eV)
-0.3934631E+00 ( -10.707eV)
-0.5040747E+00 ( -13.717eV)
-0.6274312E+00 ( -17.073eV)
-0.1036048E+01 ( -28.193eV)
Total PSPW energy : -0.2273580080E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0659, -0.2351, 0.1672 )
spin down ( 0.0659, -0.2351, 0.1672 )
total ( 0.0659, -0.2351, 0.1672 )
ionic ( 0.0446, -0.1468, 0.1043 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2559, 1.0602, -0.7541 ) au
|mu| = 1.3259 au, 3.3700 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.159329E+02
main loop : 0.150366E+02
epilogue : 0.121716E+00
total : 0.310912E+02
cputime/step: 0.406396E+00 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.310939E+02 0.840375E+00 100.0 %
i/o time : 0.309205E+00 0.835689E-02 1.0 %
FFTs : 0.833535E+01 0.225280E+00 26.8 %
dot products : 0.161781E+00 0.437247E-02 0.5 %
geodesic : 0.291316E+00 0.787341E-02 0.9 %
ffm_dgemm : 0.363290E-01 0.981866E-03 0.1 %
fmf_dgemm : 0.227583E+00 0.615089E-02 0.7 %
mmm_dgemm : 0.257700E-02 0.696486E-04 0.0 %
m_diagonalize : 0.744986E-03 0.201348E-04 0.0 %
exchange correlation : 0.361856E+01 0.977988E-01 11.6 %
local pseudopotentials : 0.221180E-01 0.597784E-03 0.1 %
non-local pseudopotentials : 0.344311E+00 0.930570E-02 1.1 %
structure factors : 0.471009E-01 0.127300E-02 0.2 %
phase factors : 0.140000E-04 0.378378E-06 0.0 %
masking and packing : 0.682069E+00 0.184343E-01 2.2 %
queue fft : 0.296126E+01 0.800339E-01 9.5 %
queue fft (serial) : 0.105481E+01 0.285084E-01 3.4 %
queue fft (message passing): 0.182464E+01 0.493147E-01 5.9 %
non-local psp FFM : 0.146898E+00 0.397022E-02 0.5 %
non-local psp FMF : 0.129006E+00 0.348665E-02 0.4 %
non-local psp FFM A : 0.395769E-01 0.106965E-02 0.1 %
non-local psp FFM B : 0.735770E-01 0.198857E-02 0.2 %
>>> JOB COMPLETED AT Sun Jan 22 00:51:37 2023 <<<
Line search:
step= 1.00 grad=-8.9D-06 hess= 4.3D-06 energy= -22.735801 mode=accept
new step= 1.00 predicted energy= -22.735801
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
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 -0.43881306 -0.59408267 0.42276577
2 H 1.0000 -1.39661649 -0.13318597 0.09111818
3 O 8.0000 0.52976936 0.11719903 -0.08324296
4 H 1.0000 0.25651768 0.87419462 -0.62018599
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.7796077841
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.8790584667 -3.5638251425 2.5352245337
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:51:37 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:51:53 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273580084E+02 -0.35572E-07 0.30468E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:51:55 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273580084E+02 ( -0.56840E+01/ion)
total orbital energy: -0.6230804226E+01 ( -0.10385E+01/electron)
hartree energy : 0.3614385920E+02 ( 0.60240E+01/electron)
exc-corr energy : -0.5844148512E+01 ( -0.97402E+00/electron)
ion-ion energy : 0.1790401612E+02 ( 0.44760E+01/ion)
kinetic (planewave) : 0.1582407100E+02 ( 0.26373E+01/electron)
V_local (planewave) : -0.8575660469E+02 ( -0.14293E+02/electron)
V_nl (planewave) : -0.1006993958E+01 ( -0.16783E+00/electron)
V_Coul (planewave) : 0.7228771840E+02 ( 0.12048E+02/electron)
V_xc. (planewave) : -0.7578994977E+01 ( -0.12632E+01/electron)
Virial Coefficient : -0.1393754820E+01
orbital energies:
-0.1875194E+00 ( -5.103eV)
-0.3668669E+00 ( -9.983eV)
-0.3934628E+00 ( -10.707eV)
-0.5040740E+00 ( -13.717eV)
-0.6274309E+00 ( -17.073eV)
-0.1036048E+01 ( -28.193eV)
Total PSPW energy : -0.2273580084E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0659, -0.2351, 0.1672 )
spin down ( 0.0659, -0.2351, 0.1672 )
total ( 0.0659, -0.2351, 0.1672 )
ionic ( 0.0446, -0.1468, 0.1043 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2559, 1.0602, -0.7541 ) au
|mu| = 1.3259 au, 3.3700 Debye
Translation force removed: ( -0.00000 -0.00006 -0.00012)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000233 -0.000189 -0.000122 )
2 H ( -0.000039 0.000092 0.000207 )
3 O ( 0.000173 0.000119 0.000076 )
4 H ( 0.000053 0.000092 -0.000080 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.474824E-03
|F|/nion = 0.118706E-03
max|Fatom|= 0.324391E-03 ( 0.017eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.159028E+02
main loop : 0.211308E+01
epilogue : 0.120637E+00
total : 0.181365E+02
cputime/step: 0.422617E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.181389E+02 0.362778E+01 100.0 %
i/o time : 0.309785E+00 0.619570E-01 1.7 %
FFTs : 0.119485E+01 0.238970E+00 6.6 %
dot products : 0.265898E-01 0.531797E-02 0.1 %
geodesic : 0.156590E-01 0.313180E-02 0.1 %
ffm_dgemm : 0.205600E-02 0.411200E-03 0.0 %
fmf_dgemm : 0.134730E-01 0.269460E-02 0.1 %
mmm_dgemm : 0.750000E-04 0.150000E-04 0.0 %
m_diagonalize : 0.929980E-04 0.185996E-04 0.0 %
exchange correlation : 0.486520E+00 0.973040E-01 2.7 %
local pseudopotentials : 0.507930E-01 0.101586E-01 0.3 %
non-local pseudopotentials : 0.597940E-01 0.119588E-01 0.3 %
structure factors : 0.105190E-01 0.210380E-02 0.1 %
phase factors : 0.150000E-04 0.300000E-05 0.0 %
masking and packing : 0.112619E+00 0.225238E-01 0.6 %
queue fft : 0.398745E+00 0.797490E-01 2.2 %
queue fft (serial) : 0.139874E+00 0.279748E-01 0.8 %
queue fft (message passing): 0.247698E+00 0.495396E-01 1.4 %
non-local psp FFM : 0.214320E-01 0.428640E-02 0.1 %
non-local psp FMF : 0.174760E-01 0.349520E-02 0.1 %
non-local psp FFM A : 0.534099E-02 0.106820E-02 0.0 %
non-local psp FFM B : 0.105570E-01 0.211140E-02 0.1 %
>>> JOB COMPLETED AT Sun Jan 22 00:51:55 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -22.73580084 -4.6D-06 0.00023 0.00015 0.00143 0.00307 1158.1
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 1.11346 -0.00004
2 Stretch 1 3 1.30389 -0.00023
3 Stretch 3 4 0.96748 -0.00011
4 Bend 1 3 4 115.62012 0.00014
5 Bend 2 3 4 82.59411 -0.00021
6 Torsion 2 1 4 3 -179.75776 0.00010
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:51:55 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:52:12 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273580093E+02 -0.99007E-07 0.57419E-05
20 -0.2273580100E+02 -0.70480E-07 0.62571E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:52:23 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273580100E+02 ( -0.56840E+01/ion)
total orbital energy: -0.6230183756E+01 ( -0.10384E+01/electron)
hartree energy : 0.3614169867E+02 ( 0.60236E+01/electron)
exc-corr energy : -0.5843990795E+01 ( -0.97400E+00/electron)
ion-ion energy : 0.1790128590E+02 ( 0.44753E+01/ion)
kinetic (planewave) : 0.1582347623E+02 ( 0.26372E+01/electron)
V_local (planewave) : -0.8575132716E+02 ( -0.14292E+02/electron)
V_nl (planewave) : -0.1006943844E+01 ( -0.16782E+00/electron)
V_Coul (planewave) : 0.7228339735E+02 ( 0.12047E+02/electron)
V_xc. (planewave) : -0.7578786331E+01 ( -0.12631E+01/electron)
Virial Coefficient : -0.1393730408E+01
orbital energies:
-0.1874655E+00 ( -5.101eV)
-0.3668859E+00 ( -9.984eV)
-0.3933933E+00 ( -10.705eV)
-0.5040283E+00 ( -13.715eV)
-0.6273968E+00 ( -17.072eV)
-0.1035922E+01 ( -28.189eV)
Total PSPW energy : -0.2273580100E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0659, -0.2349, 0.1674 )
spin down ( 0.0659, -0.2349, 0.1674 )
total ( 0.0659, -0.2349, 0.1674 )
ionic ( 0.0446, -0.1465, 0.1045 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2561, 1.0597, -0.7550 ) au
|mu| = 1.3261 au, 3.3705 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.166454E+02
main loop : 0.109504E+02
epilogue : 0.122365E+00
total : 0.277182E+02
cputime/step: 0.405571E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.277221E+02 0.102674E+01 100.0 %
i/o time : 0.308083E+00 0.114105E-01 1.1 %
FFTs : 0.609781E+01 0.225845E+00 22.0 %
dot products : 0.117053E+00 0.433528E-02 0.4 %
geodesic : 0.197560E+00 0.731704E-02 0.7 %
ffm_dgemm : 0.239200E-01 0.885927E-03 0.1 %
fmf_dgemm : 0.155694E+00 0.576644E-02 0.6 %
mmm_dgemm : 0.958000E-03 0.354815E-04 0.0 %
m_diagonalize : 0.485991E-03 0.179997E-04 0.0 %
exchange correlation : 0.262760E+01 0.973186E-01 9.5 %
local pseudopotentials : 0.219520E-01 0.813037E-03 0.1 %
non-local pseudopotentials : 0.256835E+00 0.951241E-02 0.9 %
structure factors : 0.365829E-01 0.135492E-02 0.1 %
phase factors : 0.140000E-04 0.518519E-06 0.0 %
masking and packing : 0.502213E+00 0.186005E-01 1.8 %
queue fft : 0.215459E+01 0.797996E-01 7.8 %
queue fft (serial) : 0.769176E+00 0.284880E-01 2.8 %
queue fft (message passing): 0.132511E+01 0.490781E-01 4.8 %
non-local psp FFM : 0.111579E+00 0.413256E-02 0.4 %
non-local psp FMF : 0.932390E-01 0.345330E-02 0.3 %
non-local psp FFM A : 0.296179E-01 0.109696E-02 0.1 %
non-local psp FFM B : 0.559340E-01 0.207163E-02 0.2 %
>>> JOB COMPLETED AT Sun Jan 22 00:52:23 2023 <<<
Line search:
step= 1.00 grad=-8.8D-07 hess= 7.3D-07 energy= -22.735801 mode=downhill
new step= 0.61 predicted energy= -22.735801
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
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 -0.43893168 -0.59421034 0.42243259
2 H 1.0000 -1.39694922 -0.13336870 0.09150472
3 O 8.0000 0.52982943 0.11746638 -0.08295315
4 H 1.0000 0.25690897 0.87423766 -0.62052915
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.7768814830
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.8787322576 -3.5614948677 2.5359099591
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:52:23 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:52:39 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273580125E+02 -0.10533E-07 0.87956E-06
20 -0.2273580126E+02 -0.80915E-08 0.59036E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:52:50 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273580126E+02 ( -0.56840E+01/ion)
total orbital energy: -0.6230326548E+01 ( -0.10384E+01/electron)
hartree energy : 0.3614264865E+02 ( 0.60238E+01/electron)
exc-corr energy : -0.5844076036E+01 ( -0.97401E+00/electron)
ion-ion energy : 0.1790235192E+02 ( 0.44756E+01/ion)
kinetic (planewave) : 0.1582376827E+02 ( 0.26373E+01/electron)
V_local (planewave) : -0.8575355049E+02 ( -0.14292E+02/electron)
V_nl (planewave) : -0.1006943576E+01 ( -0.16782E+00/electron)
V_Coul (planewave) : 0.7228529729E+02 ( 0.12048E+02/electron)
V_xc. (planewave) : -0.7578898053E+01 ( -0.12631E+01/electron)
Virial Coefficient : -0.1393732165E+01
orbital energies:
-0.1874757E+00 ( -5.102eV)
-0.3668703E+00 ( -9.983eV)
-0.3934132E+00 ( -10.705eV)
-0.5040341E+00 ( -13.716eV)
-0.6274053E+00 ( -17.073eV)
-0.1035965E+01 ( -28.190eV)
Total PSPW energy : -0.2273580126E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0659, -0.2349, 0.1673 )
spin down ( 0.0659, -0.2349, 0.1673 )
total ( 0.0659, -0.2349, 0.1673 )
ionic ( 0.0446, -0.1466, 0.1044 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2560, 1.0597, -0.7544 ) au
|mu| = 1.3258 au, 3.3695 Debye
Translation force removed: ( -0.00005 -0.00008 -0.00012)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000167 -0.000106 0.000071 )
2 H ( 0.000058 0.000168 0.000100 )
3 O ( 0.000107 0.000053 -0.000067 )
4 H ( 0.000086 0.000049 0.000006 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.338223E-03
|F|/nion = 0.845557E-04
max|Fatom|= 0.210459E-03 ( 0.011eV/Angstrom)
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.160902E+02
main loop : 0.113669E+02
epilogue : 0.118989E+00
total : 0.275761E+02
cputime/step: 0.420996E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.275784E+02 0.102142E+01 100.0 %
i/o time : 0.309619E+00 0.114674E-01 1.1 %
FFTs : 0.611824E+01 0.226601E+00 22.2 %
dot products : 0.148527E+00 0.550102E-02 0.5 %
geodesic : 0.299160E+00 0.110800E-01 1.1 %
ffm_dgemm : 0.281270E-01 0.104174E-02 0.1 %
fmf_dgemm : 0.234747E+00 0.869433E-02 0.9 %
mmm_dgemm : 0.245800E-02 0.910370E-04 0.0 %
m_diagonalize : 0.557991E-03 0.206663E-04 0.0 %
exchange correlation : 0.264661E+01 0.980226E-01 9.6 %
local pseudopotentials : 0.516860E-01 0.191430E-02 0.2 %
non-local pseudopotentials : 0.272017E+00 0.100747E-01 1.0 %
structure factors : 0.382259E-01 0.141577E-02 0.1 %
phase factors : 0.150000E-04 0.555556E-06 0.0 %
masking and packing : 0.540495E+00 0.200183E-01 2.0 %
queue fft : 0.225553E+01 0.835380E-01 8.2 %
queue fft (serial) : 0.801282E+00 0.296771E-01 2.9 %
queue fft (message passing): 0.139210E+01 0.515592E-01 5.0 %
non-local psp FFM : 0.115826E+00 0.428985E-02 0.4 %
non-local psp FMF : 0.942470E-01 0.349063E-02 0.3 %
non-local psp FFM A : 0.301459E-01 0.111652E-02 0.1 %
non-local psp FFM B : 0.566490E-01 0.209811E-02 0.2 %
>>> JOB COMPLETED AT Sun Jan 22 00:52:51 2023 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -22.73580126 -4.2D-07 0.00019 0.00010 0.00051 0.00074 1213.4
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 1.11341 0.00006
2 Stretch 1 3 1.30399 -0.00019
3 Stretch 3 4 0.96756 -0.00004
4 Bend 1 3 4 115.63551 -0.00010
5 Bend 2 3 4 82.62641 0.00007
6 Torsion 2 1 4 3 -179.85259 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -22.73580126 -4.2D-07 0.00019 0.00010 0.00051 0.00074 1213.4
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 1.11341 0.00006
2 Stretch 1 3 1.30399 -0.00019
3 Stretch 3 4 0.96756 -0.00004
4 Bend 1 3 4 115.63551 -0.00010
5 Bend 2 3 4 82.62641 0.00007
6 Torsion 2 1 4 3 -179.85259 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.43893168 -0.59421034 0.42243259
2 H 1.0000 -1.39694922 -0.13336870 0.09150472
3 O 8.0000 0.52982943 0.11746638 -0.08295315
4 H 1.0000 0.25690897 0.87423766 -0.62052915
Atomic Mass
-----------
C 12.000000
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 30.7768814830
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.8787322576 -3.5614948677 2.5359099591
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 1.11341 0.04606
2 Stretch 1 3 1.30399 -0.02535
3 Stretch 3 4 0.96756 -0.00543
4 Bend 1 3 4 115.63551 4.54370
5 Bend 2 3 4 82.62641 -28.80445
6 Torsion 2 1 4 3 -179.85259 0.14787
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.10404 | 1.11341
3 O | 1 C | 2.46419 | 1.30399
4 H | 3 O | 1.82843 | 0.96756
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 O | 107.35
1 C | 3 O | 4 H | 115.64
------------------------------------------------------------------------------
number of included internuclear angles: 2
==============================================================================
Task times cpu: 1213.4s wall: 1213.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 00:52:51 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 00:53:06 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273580126E+02 -0.33106E-08 0.55334E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 00:53:08 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273580126E+02 ( -0.56840E+01/ion)
total orbital energy: -0.6230325402E+01 ( -0.10384E+01/electron)
hartree energy : 0.3614264985E+02 ( 0.60238E+01/electron)
exc-corr energy : -0.5844076224E+01 ( -0.97401E+00/electron)
ion-ion energy : 0.1790235192E+02 ( 0.44756E+01/ion)
kinetic (planewave) : 0.1582376846E+02 ( 0.26373E+01/electron)
V_local (planewave) : -0.8575355160E+02 ( -0.14292E+02/electron)
V_nl (planewave) : -0.1006943667E+01 ( -0.16782E+00/electron)
V_Coul (planewave) : 0.7228529970E+02 ( 0.12048E+02/electron)
V_xc. (planewave) : -0.7578898296E+01 ( -0.12631E+01/electron)
Virial Coefficient : -0.1393732089E+01
orbital energies:
-0.1874757E+00 ( -5.102eV)
-0.3668702E+00 ( -9.983eV)
-0.3934131E+00 ( -10.705eV)
-0.5040340E+00 ( -13.716eV)
-0.6274052E+00 ( -17.073eV)
-0.1035965E+01 ( -28.190eV)
Total PSPW energy : -0.2273580126E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0659, -0.2349, 0.1673 )
spin down ( 0.0659, -0.2349, 0.1673 )
total ( 0.0659, -0.2349, 0.1673 )
ionic ( 0.0446, -0.1466, 0.1044 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2560, 1.0597, -0.7544 ) au
|mu| = 1.3257 au, 3.3695 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.158154E+02
main loop : 0.207083E+01
epilogue : 0.121706E+00
total : 0.180080E+02
cputime/step: 0.414166E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.180104E+02 0.360209E+01 100.0 %
i/o time : 0.309968E+00 0.619936E-01 1.7 %
FFTs : 0.120764E+01 0.241529E+00 6.7 %
dot products : 0.181409E-01 0.362819E-02 0.1 %
geodesic : 0.156670E-01 0.313340E-02 0.1 %
ffm_dgemm : 0.208600E-02 0.417200E-03 0.0 %
fmf_dgemm : 0.134100E-01 0.268200E-02 0.1 %
mmm_dgemm : 0.910000E-04 0.182000E-04 0.0 %
m_diagonalize : 0.799980E-04 0.159996E-04 0.0 %
exchange correlation : 0.498036E+00 0.996072E-01 2.8 %
local pseudopotentials : 0.222090E-01 0.444180E-02 0.1 %
non-local pseudopotentials : 0.470220E-01 0.940440E-02 0.3 %
structure factors : 0.789298E-02 0.157860E-02 0.0 %
phase factors : 0.170000E-04 0.340000E-05 0.0 %
masking and packing : 0.110379E+00 0.220758E-01 0.6 %
queue fft : 0.401748E+00 0.803496E-01 2.2 %
queue fft (serial) : 0.143454E+00 0.286908E-01 0.8 %
queue fft (message passing): 0.247364E+00 0.494728E-01 1.4 %
non-local psp FFM : 0.193210E-01 0.386420E-02 0.1 %
non-local psp FMF : 0.181660E-01 0.363320E-02 0.1 %
non-local psp FFM A : 0.494499E-02 0.988997E-03 0.0 %
non-local psp FFM B : 0.916900E-02 0.183380E-02 0.1 %
>>> JOB COMPLETED AT Sun Jan 22 00:53:09 2023 <<<
Saving state for pspw with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1231.6 date: Sun Jan 22 00:53:09 2023
Fixed ion positions: 2 3 4
Total PSPW energy : -0.2273577742E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273577742E+02
== Timing ==
cputime in seconds
prologue : 0.164534E+02
main loop : 0.197381E+02
epilogue : 0.117512E+00
total : 0.363090E+02
cputime/step: 0.411209E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:53:45 2023 <<<
atom: 1 xyz: 1(-) wall time: 1267.9 date: Sun Jan 22 00:53:45 2023
Fixed ion positions: 2 3 4
Total PSPW energy : -0.2273578250E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273578250E+02
== Timing ==
cputime in seconds
prologue : 0.157758E+02
main loop : 0.204120E+02
epilogue : 0.119905E+00
total : 0.363077E+02
cputime/step: 0.408239E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:54:22 2023 <<<
atom: 1 xyz: 2(+) wall time: 1304.3 date: Sun Jan 22 00:54:22 2023
Fixed ion positions: 2 3 4
Total PSPW energy : -0.2273578580E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273578580E+02
== Timing ==
cputime in seconds
prologue : 0.157822E+02
main loop : 0.204068E+02
epilogue : 0.118806E+00
total : 0.363078E+02
cputime/step: 0.408136E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:54:58 2023 <<<
atom: 1 xyz: 2(-) wall time: 1340.7 date: Sun Jan 22 00:54:58 2023
Fixed ion positions: 2 3 4
Total PSPW energy : -0.2273578984E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273578984E+02
== Timing ==
cputime in seconds
prologue : 0.157882E+02
main loop : 0.211926E+02
epilogue : 0.119188E+00
total : 0.371000E+02
cputime/step: 0.407550E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:55:35 2023 <<<
atom: 1 xyz: 3(+) wall time: 1377.9 date: Sun Jan 22 00:55:35 2023
Fixed ion positions: 2 3 4
Total PSPW energy : -0.2273579264E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579264E+02
== Timing ==
cputime in seconds
prologue : 0.160525E+02
main loop : 0.236676E+02
epilogue : 0.120345E+00
total : 0.398404E+02
cputime/step: 0.408062E+00 ( 58 evalulations, 26 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:56:15 2023 <<<
atom: 1 xyz: 3(-) wall time: 1417.8 date: Sun Jan 22 00:56:15 2023
Fixed ion positions: 2 3 4
Total PSPW energy : -0.2273579427E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579427E+02
== Timing ==
cputime in seconds
prologue : 0.157636E+02
main loop : 0.285341E+02
epilogue : 0.119289E+00
total : 0.444170E+02
cputime/step: 0.407630E+00 ( 70 evalulations, 31 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:56:59 2023 <<<
atom: 2 xyz: 1(+) wall time: 1462.3 date: Sun Jan 22 00:56:59 2023
Fixed ion positions: 3 4
Total PSPW energy : -0.2273579068E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579068E+02
== Timing ==
cputime in seconds
prologue : 0.158020E+02
main loop : 0.159380E+02
epilogue : 0.118340E+00
total : 0.318584E+02
cputime/step: 0.419421E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:57:31 2023 <<<
atom: 2 xyz: 1(-) wall time: 1494.2 date: Sun Jan 22 00:57:31 2023
Fixed ion positions: 3 4
Total PSPW energy : -0.2273579066E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579066E+02
== Timing ==
cputime in seconds
prologue : 0.159798E+02
main loop : 0.156857E+02
epilogue : 0.116866E+00
total : 0.317824E+02
cputime/step: 0.412783E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:58:03 2023 <<<
atom: 2 xyz: 2(+) wall time: 1526.0 date: Sun Jan 22 00:58:03 2023
Fixed ion positions: 3 4
Total PSPW energy : -0.2273579852E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579852E+02
== Timing ==
cputime in seconds
prologue : 0.159172E+02
main loop : 0.196191E+02
epilogue : 0.116769E+00
total : 0.356531E+02
cputime/step: 0.408732E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:58:39 2023 <<<
atom: 2 xyz: 2(-) wall time: 1561.8 date: Sun Jan 22 00:58:39 2023
Fixed ion positions: 3 4
Total PSPW energy : -0.2273579564E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579564E+02
== Timing ==
cputime in seconds
prologue : 0.161173E+02
main loop : 0.164799E+02
epilogue : 0.117513E+00
total : 0.327147E+02
cputime/step: 0.433683E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:59:12 2023 <<<
atom: 2 xyz: 3(+) wall time: 1594.5 date: Sun Jan 22 00:59:12 2023
Fixed ion positions: 3 4
Total PSPW energy : -0.2273579852E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579852E+02
== Timing ==
cputime in seconds
prologue : 0.160419E+02
main loop : 0.210099E+02
epilogue : 0.120103E+00
total : 0.371719E+02
cputime/step: 0.420198E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 00:59:49 2023 <<<
atom: 2 xyz: 3(-) wall time: 1631.8 date: Sun Jan 22 00:59:49 2023
Fixed ion positions: 3 4
Total PSPW energy : -0.2273579864E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579864E+02
== Timing ==
cputime in seconds
prologue : 0.160309E+02
main loop : 0.201245E+02
epilogue : 0.117587E+00
total : 0.362729E+02
cputime/step: 0.419260E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:00:25 2023 <<<
atom: 3 xyz: 1(+) wall time: 1668.1 date: Sun Jan 22 01:00:25 2023
Fixed ion positions: 4
Total PSPW energy : -0.2273578186E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273578186E+02
== Timing ==
cputime in seconds
prologue : 0.160296E+02
main loop : 0.214212E+02
epilogue : 0.118939E+00
total : 0.375698E+02
cputime/step: 0.420023E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:01:03 2023 <<<
atom: 3 xyz: 1(-) wall time: 1705.7 date: Sun Jan 22 01:01:03 2023
Fixed ion positions: 4
Total PSPW energy : -0.2273577919E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273577919E+02
== Timing ==
cputime in seconds
prologue : 0.160250E+02
main loop : 0.214378E+02
epilogue : 0.117415E+00
total : 0.375802E+02
cputime/step: 0.420349E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:01:41 2023 <<<
atom: 3 xyz: 2(+) wall time: 1743.4 date: Sun Jan 22 01:01:41 2023
Fixed ion positions: 4
Total PSPW energy : -0.2273578283E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273578283E+02
== Timing ==
cputime in seconds
prologue : 0.162436E+02
main loop : 0.230730E+02
epilogue : 0.117013E+00
total : 0.394337E+02
cputime/step: 0.419510E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:02:20 2023 <<<
atom: 3 xyz: 2(-) wall time: 1782.9 date: Sun Jan 22 01:02:20 2023
Fixed ion positions: 4
Total PSPW energy : -0.2273578353E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273578353E+02
== Timing ==
cputime in seconds
prologue : 0.160816E+02
main loop : 0.231503E+02
epilogue : 0.120139E+00
total : 0.393520E+02
cputime/step: 0.420915E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:03:00 2023 <<<
atom: 3 xyz: 3(+) wall time: 1822.3 date: Sun Jan 22 01:03:00 2023
Fixed ion positions: 4
Total PSPW energy : -0.2273578840E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273578840E+02
== Timing ==
cputime in seconds
prologue : 0.160649E+02
main loop : 0.230178E+02
epilogue : 0.117660E+00
total : 0.392003E+02
cputime/step: 0.418505E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:03:39 2023 <<<
atom: 3 xyz: 3(-) wall time: 1861.6 date: Sun Jan 22 01:03:39 2023
Fixed ion positions: 4
Total PSPW energy : -0.2273579311E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579311E+02
== Timing ==
cputime in seconds
prologue : 0.161173E+02
main loop : 0.231383E+02
epilogue : 0.117667E+00
total : 0.393733E+02
cputime/step: 0.420696E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:04:18 2023 <<<
atom: 4 xyz: 1(+) wall time: 1901.0 date: Sun Jan 22 01:04:18 2023
Total PSPW energy : -0.2273579728E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579728E+02
== Timing ==
cputime in seconds
prologue : 0.160094E+02
main loop : 0.126109E+02
epilogue : 0.119352E+00
total : 0.287396E+02
cputime/step: 0.420364E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:04:47 2023 <<<
atom: 4 xyz: 1(-) wall time: 1929.8 date: Sun Jan 22 01:04:47 2023
Total PSPW energy : -0.2273579619E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579619E+02
== Timing ==
cputime in seconds
prologue : 0.161372E+02
main loop : 0.117847E+02
epilogue : 0.118044E+00
total : 0.280399E+02
cputime/step: 0.420882E+00 ( 28 evalulations, 12 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:05:15 2023 <<<
atom: 4 xyz: 2(+) wall time: 1957.9 date: Sun Jan 22 01:05:15 2023
Total PSPW energy : -0.2273578879E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273578879E+02
== Timing ==
cputime in seconds
prologue : 0.160730E+02
main loop : 0.160806E+02
epilogue : 0.119620E+00
total : 0.322732E+02
cputime/step: 0.423174E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:05:47 2023 <<<
atom: 4 xyz: 2(-) wall time: 1990.3 date: Sun Jan 22 01:05:47 2023
Total PSPW energy : -0.2273579017E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579017E+02
== Timing ==
cputime in seconds
prologue : 0.161062E+02
main loop : 0.201009E+02
epilogue : 0.117892E+00
total : 0.363250E+02
cputime/step: 0.418768E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:06:24 2023 <<<
atom: 4 xyz: 3(+) wall time: 2026.7 date: Sun Jan 22 01:06:24 2023
Total PSPW energy : -0.2273579379E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579379E+02
== Timing ==
cputime in seconds
prologue : 0.159920E+02
main loop : 0.159961E+02
epilogue : 0.116870E+00
total : 0.321050E+02
cputime/step: 0.420950E+00 ( 38 evalulations, 17 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:06:56 2023 <<<
atom: 4 xyz: 3(-) wall time: 2058.8 date: Sun Jan 22 01:06:56 2023
Total PSPW energy : -0.2273579525E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2273579525E+02
== Timing ==
cputime in seconds
prologue : 0.160125E+02
main loop : 0.142162E+02
epilogue : 0.119084E+00
total : 0.303478E+02
cputime/step: 0.418122E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sun Jan 22 01:07:26 2023 <<<
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4268 0.0540 -0.0379 -0.1753 0.1036 -0.0762 -0.2829 -0.1576
2 0.0540 0.2695 -0.1409 0.0594 -0.1020 0.0310 -0.0834 -0.1538
3 -0.0379 -0.1409 0.1572 -0.0425 0.0280 -0.0806 0.0592 0.0711
4 -0.1753 0.0594 -0.0425 0.2125 -0.0670 0.0469 -0.0507 0.0010
5 0.1036 -0.1020 0.0280 -0.0670 0.0848 -0.0316 -0.0306 0.0100
6 -0.0762 0.0310 -0.0806 0.0469 -0.0316 0.0545 0.0216 0.0092
7 -0.2829 -0.0834 0.0592 -0.0507 -0.0306 0.0216 0.4155 0.0339
8 -0.1576 -0.1538 0.0711 0.0010 0.0100 0.0092 0.0339 0.3623
9 0.1122 0.0714 -0.1033 -0.0007 0.0092 0.0169 -0.0283 -0.2124
10 -0.0027 -0.0260 0.0185 -0.0016 0.0011 -0.0009 -0.0910 0.1117
11 -0.0077 -0.0314 0.0336 -0.0006 0.0021 -0.0046 0.0764 -0.2167
12 0.0020 0.0302 -0.0129 -0.0019 -0.0020 -0.0027 -0.0520 0.1393
9 10 11 12
1 0.1122 -0.0027 -0.0077 0.0020
2 0.0714 -0.0260 -0.0314 0.0302
3 -0.1033 0.0185 0.0336 -0.0129
4 -0.0007 -0.0016 -0.0006 -0.0019
5 0.0092 0.0011 0.0021 -0.0020
6 0.0169 -0.0009 -0.0046 -0.0027
7 -0.0283 -0.0910 0.0764 -0.0520
8 -0.2124 0.1117 -0.2167 0.1393
9 0.2107 -0.0772 0.1330 -0.1297
10 -0.0772 0.0910 -0.0800 0.0578
11 0.1330 -0.0800 0.2366 -0.1536
12 -0.1297 0.0578 -0.1536 0.1356
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.5455 [ 2.6199]
d_dipole_x/ = 0.1292 [ 0.6208]
d_dipole_x/ = -0.1030 [ -0.4947]
d_dipole_x/ = -0.2075 [ -0.9968]
d_dipole_x/ = 0.2467 [ 1.1851]
d_dipole_x/ = -0.2174 [ -1.0440]
d_dipole_x/ = -0.6173 [ -2.9652]
d_dipole_x/ = -0.3774 [ -1.8125]
d_dipole_x/ = 0.2709 [ 1.3012]
d_dipole_x/ = 0.2198 [ 1.0556]
d_dipole_x/ = -0.0319 [ -0.1534]
d_dipole_x/ = -0.0016 [ -0.0075]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.1318 [ 0.6329]
d_dipole_y/ = 0.1876 [ 0.9009]
d_dipole_y/ = -0.3387 [ -1.6267]
d_dipole_y/ = 0.0503 [ 0.2414]
d_dipole_y/ = -0.0529 [ -0.2541]
d_dipole_y/ = 0.0808 [ 0.3882]
d_dipole_y/ = -0.2596 [ -1.2469]
d_dipole_y/ = -0.3278 [ -1.5743]
d_dipole_y/ = 0.0323 [ 0.1551]
d_dipole_y/ = 0.0106 [ 0.0507]
d_dipole_y/ = 0.1008 [ 0.4841]
d_dipole_y/ = 0.1333 [ 0.6403]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0925 [ -0.4442]
d_dipole_z/ = -0.2950 [ -1.4170]
d_dipole_z/ = -0.1247 [ -0.5991]
d_dipole_z/ = -0.0365 [ -0.1752]
d_dipole_z/ = 0.0652 [ 0.3132]
d_dipole_z/ = 0.0028 [ 0.0133]
d_dipole_z/ = 0.1835 [ 0.8815]
d_dipole_z/ = 0.0301 [ 0.1447]
d_dipole_z/ = -0.3112 [ -1.4948]
d_dipole_z/ = -0.0071 [ -0.0343]
d_dipole_z/ = 0.1838 [ 0.8828]
d_dipole_z/ = 0.2406 [ 1.1557]
triangle hessian written to /Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.hess
derivative dipole written to /Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.fd_ddipole
Deleting state for pspw with suffix hess
/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 -8.2946061D-01 -1.1228947D+00 7.9828184D-01 1.2000000D+01
H 2 -2.6398512D+00 -2.5203029D-01 1.7291884D-01 1.0078250D+00
O 3 1.0012325D+00 2.2197926D-01 -1.5675873D-01 1.5994910D+01
H 4 4.8548756D-01 1.6520696D+00 -1.1726301D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.55660D+01
2 4.50412D+00 2.24593D+01
3 -3.15834D+00 -1.17376D+01 1.31004D+01
4 -5.03989D+01 1.70705D+01 -1.22338D+01 2.10811D+02
5 2.97995D+01 -2.93387D+01 8.06419D+00 -6.64853D+01 8.41099D+01
6 -2.18976D+01 8.92613D+00 -2.31756D+01 4.65603D+01 -3.13315D+01 5.40408D+01
7 -2.04190D+01 -6.02008D+00 4.27130D+00 -1.26180D+01 -7.61322D+00 5.37978D+00 2.59742D+01
8 -1.13755D+01 -1.11019D+01 5.13189D+00 2.43985D-01 2.50173D+00 2.28636D+00 2.11915D+00 2.26499D+01
9 8.09930D+00 5.15490D+00 -7.45480D+00 -1.71307D-01 2.28533D+00 4.21709D+00 -1.77152D+00 -1.32808D+01 1.31760D+01
10 -7.71302D-01 -7.48836D+00 5.31334D+00 -1.62103D+00 1.10777D+00 -8.63730D-01 -2.26758D+01 2.78133D+01 -1.92170D+01 9.02772D+01
11 -2.22542D+00 -9.01507D+00 9.64999D+00 -5.83675D-01 2.07485D+00 -4.56728D+00 1.90373D+01 -5.39643D+01 3.31246D+01 -7.94245D+01
12 5.64332D-01 8.69780D+00 -3.71285D+00 -1.85427D+00 -1.94571D+00 -2.65220D+00 -1.29631D+01 3.47064D+01 -3.23062D+01 5.73178D+01
11 12
----- ----- ----- ----- -----
11 2.34790D+02
12 -1.52422D+02 1.34537D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -306.38 -265.00 -198.86 148.96 332.56 800.18
1 0.07451 -0.19011 0.05794 0.00740 0.08000 0.00802
2 0.04848 -0.01156 -0.21024 -0.00201 -0.10488 -0.00607
3 0.23533 0.05875 -0.01410 0.03246 0.04104 0.03818
4 0.04294 -0.17292 0.03269 -0.00389 -0.06070 0.01030
5 0.06970 0.02933 -0.27372 0.07187 -0.27438 -0.18537
6 0.37387 0.03588 -0.02307 0.16532 0.19706 -0.26775
7 0.03500 -0.14400 0.03537 -0.00330 -0.12635 0.00292
8 -0.01643 -0.06934 -0.11628 -0.13951 0.11323 0.03554
9 0.06286 0.06005 0.07359 -0.18802 -0.07358 0.04321
10 0.00863 -0.12727 0.02898 -0.00676 -0.31310 -0.04246
11 -0.03116 -0.07732 -0.08059 -0.16820 0.07885 -0.54170
12 0.06915 0.04876 0.13904 -0.21913 0.01311 -0.72282
7 8 9 10 11 12
Frequency 1095.46 1215.38 1298.91 1442.79 2697.39 3253.80
1 -0.00662 0.06120 -0.15112 -0.01181 0.07068 0.00046
2 -0.05545 0.06722 -0.09072 0.09344 -0.03196 -0.00566
3 -0.10111 -0.03017 0.06939 -0.06036 0.02221 0.00481
4 -0.05008 -0.20624 -0.21807 -0.41541 -0.83090 -0.00789
5 0.41766 -0.40695 -0.22000 -0.50574 0.39047 0.00948
6 0.71912 0.15106 0.11006 0.29916 -0.26677 -0.00697
7 0.00054 -0.08415 0.10638 0.06765 0.00139 0.01861
8 0.02703 -0.03182 0.07731 -0.02400 0.00024 -0.04559
9 0.04456 0.02114 -0.05673 0.01460 -0.00021 0.03239
10 0.07501 0.67856 0.32295 -0.45137 0.02141 -0.31730
11 -0.15546 0.17825 0.14821 -0.15756 -0.00241 0.74034
12 -0.25762 -0.15575 -0.07146 0.10816 0.01396 -0.53615
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -306.384 || -0.220 -0.133 -0.237
2 -265.003 || 0.143 0.024 -0.129
3 -198.865 || -0.061 0.141 0.182
4 148.963 || 0.043 0.032 0.138
5 332.560 || -0.615 0.020 0.126
6 800.179 || -0.075 0.897 1.450
7 1095.457 || -0.095 -0.001 -0.209
8 1215.384 || 0.807 0.440 -0.350
9 1298.913 || -0.856 -0.465 0.352
10 1442.795 || -1.032 0.245 -0.137
11 2697.388 || 1.742 -0.417 0.280
12 3253.797 || -0.353 0.033 0.015
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -306.384 || 0.005301 0.122 5.168 1.440
2 -265.003 || 0.001633 0.038 1.592 0.443
3 -198.865 || 0.002450 0.057 2.388 0.665
4 148.963 || 0.000952 0.022 0.928 0.259
5 332.560 || 0.017113 0.395 16.683 4.647
6 800.179 || 0.126278 2.913 123.102 34.291
7 1095.457 || 0.002279 0.053 2.222 0.619
8 1215.384 || 0.041954 0.968 40.899 11.393
9 1298.913 || 0.046464 1.072 45.296 12.618
10 1442.795 || 0.049565 1.143 48.318 13.460
11 2697.388 || 0.142444 3.286 138.862 38.681
12 3253.797 || 0.005465 0.126 5.327 1.484
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.8433D-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 3.60052D+01
2 4.54740D+00 2.18455D+01
3 -3.26099D+00 -1.27481D+01 1.27442D+01
4 -4.88285D+01 1.70743D+01 -1.24482D+01 2.13384D+02
5 3.09410D+01 -2.56846D+01 1.24528D+01 -6.50852D+01 7.68393D+01
6 -2.19741D+01 1.24567D+01 -1.65943D+01 4.72422D+01 -4.25046D+01 4.64836D+01
7 -1.96089D+01 -6.07099D+00 4.44379D+00 -1.17477D+01 -9.40209D+00 6.36992D+00 2.59758D+01
8 -1.10671D+01 -1.10082D+01 5.20120D+00 1.08762D+00 2.35127D+00 3.81823D+00 2.53578D+00 2.28038D+01
9 7.95057D+00 5.07112D+00 -7.29120D+00 -6.50195D-01 4.11851D+00 4.81112D+00 -1.93134D+00 -1.36311D+01 1.33032D+01
10 2.70590D+00 -8.58000D+00 5.99747D+00 1.90540D+00 -4.22443D+00 3.20557D+00 -2.40721D+01 2.69987D+01 -1.90902D+01 8.46563D+01
11 -2.54323D+00 -5.84136D+00 1.08157D+01 1.83540D+00 2.42162D+00 -1.56900D+01 2.02487D+01 -5.52118D+01 3.26868D+01 -7.37267D+01
12 1.55302D+00 1.13300D+01 1.66572D+00 -1.69790D+00 -1.68727D+01 -8.38941D+00 -1.40097D+01 3.25382D+01 -3.26493D+01 5.21509D+01
11 12
----- ----- ----- ----- -----
11 2.37688D+02
12 -1.51849D+02 1.32710D+02
center of mass
--------------
x = 0.12961684 y = -0.28367360 z = 0.20207908
moments of inertia (a.u.)
------------------
24.549133302668 -17.313996018281 12.276018301503
-17.313996018281 39.277654633766 11.589222483711
12.276018301503 11.589222483711 47.365706646477
Rotational Constants
--------------------
A= 9.515547 cm-1 ( 13.690444 K)
B= 1.221849 cm-1 ( 1.757928 K)
C= 1.082810 cm-1 ( 1.557888 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 15.815 kcal/mol ( 0.025202 au)
Thermal correction to Energy = 17.625 kcal/mol ( 0.028087 au)
Thermal correction to Enthalpy = 18.217 kcal/mol ( 0.029031 au)
Total Entropy = 53.740 cal/mol-K
- Translational = 36.114 cal/mol-K (mol. weight = 30.0106)
- Rotational = 17.493 cal/mol-K (symmetry # = 1)
- Vibrational = 0.133 cal/mol-K
Cv (constant volume heat capacity) = 6.634 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 0.675 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 -0.20013 -0.04999 -0.05853 0.07077 0.00904 0.03627
2 0.01659 -0.04494 -0.01545 -0.17087 -0.16365 -0.02054
3 -0.01280 0.02549 0.00427 0.11287 -0.21553 0.08816
4 -0.17379 0.02558 -0.00869 -0.03766 0.00809 0.03068
5 0.15742 0.08993 -0.21864 -0.40905 -0.02221 0.29218
6 0.10705 -0.00543 -0.42300 0.09509 -0.01581 0.53980
7 -0.15906 0.06665 0.01645 -0.09649 0.00778 0.02922
8 -0.02634 -0.22063 0.02662 -0.02233 -0.00701 0.00165
9 0.00549 0.00167 0.20725 0.00143 0.00264 0.10590
10 -0.11539 0.19068 0.09624 -0.27435 0.00644 0.02168
11 0.06629 -0.20294 -0.11749 -0.13890 0.19143 0.26933
12 0.11371 -0.03640 -0.03614 -0.07237 0.28268 0.48655
7 8 9 10 11 12
P.Frequency 1130.60 1228.39 1296.52 1470.14 2702.29 3239.77
1 -0.00133 0.07284 -0.13873 -0.03894 0.06986 0.00110
2 -0.04304 0.06101 -0.10910 0.07709 -0.03067 -0.00616
3 -0.06796 -0.04129 0.07836 -0.05072 0.02195 0.00425
4 -0.02544 -0.21420 -0.17532 -0.43372 -0.83234 -0.02676
5 0.30634 -0.36103 -0.15711 -0.51077 0.38249 0.04818
6 0.49527 0.24108 0.10481 0.33244 -0.27407 -0.03336
7 0.00255 -0.08296 0.09028 0.08285 -0.00094 0.01947
8 0.03887 -0.03531 0.08176 -0.01921 0.00160 -0.04558
9 0.05612 0.02328 -0.05882 0.01016 -0.00105 0.03250
10 0.00089 0.66356 0.39431 -0.41747 0.01540 -0.29533
11 -0.41067 0.19496 0.15858 -0.10221 -0.04261 0.74853
12 -0.57676 -0.11900 -0.10426 0.11012 0.02944 -0.53303
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.134 0.208 0.196
2 0.000 || -0.352 -0.020 0.109
3 0.000 || 0.319 -0.274 -0.467
4 0.000 || 0.462 0.133 0.264
5 0.000 || -0.021 0.486 0.846
6 0.000 || -0.183 0.424 0.720
7 1130.599 || 0.062 0.445 0.896
8 1228.387 || 0.795 0.516 -0.268
9 1296.518 || -0.691 -0.496 0.337
10 1470.135 || -1.173 0.210 -0.035
11 2702.295 || 1.743 -0.426 0.258
12 3239.766 || -0.240 0.015 0.042
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.004324 0.100 4.215 1.174
2 0.000 || 0.005918 0.137 5.769 1.607
3 0.000 || 0.017127 0.395 16.697 4.651
4 0.000 || 0.013060 0.301 12.731 3.546
5 0.000 || 0.041268 0.952 40.230 11.206
6 0.000 || 0.031752 0.733 30.953 8.622
7 1130.599 || 0.043523 1.004 42.428 11.819
8 1228.387 || 0.042043 0.970 40.985 11.417
9 1296.518 || 0.036257 0.836 35.345 9.846
10 1470.135 || 0.061556 1.420 60.008 16.716
11 2702.295 || 0.142492 3.287 138.909 38.695
12 3239.766 || 0.002580 0.060 2.515 0.701
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 875.9s wall: 875.9s
NWChem Input Module
-------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 01:07:27 2023 <<<
================ input data ========================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 = PBE96 (White and Bird) parameterization
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
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 1 H : 2 O : 1
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 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 Sun Jan 22 01:07:43 2023 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2273580127E+02 -0.16964E-08 0.19645E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Jan 22 01:07:45 2023 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.2273580127E+02 ( -0.56840E+01/ion)
total orbital energy: -0.6230324191E+01 ( -0.10384E+01/electron)
hartree energy : 0.3614265113E+02 ( 0.60238E+01/electron)
exc-corr energy : -0.5844076415E+01 ( -0.97401E+00/electron)
ion-ion energy : 0.1790235192E+02 ( 0.44756E+01/ion)
kinetic (planewave) : 0.1582376864E+02 ( 0.26373E+01/electron)
V_local (planewave) : -0.8575355280E+02 ( -0.14292E+02/electron)
V_nl (planewave) : -0.1006943734E+01 ( -0.16782E+00/electron)
V_Coul (planewave) : 0.7228530226E+02 ( 0.12048E+02/electron)
V_xc. (planewave) : -0.7578898551E+01 ( -0.12631E+01/electron)
Virial Coefficient : -0.1393732007E+01
orbital energies:
-0.1874757E+00 ( -5.102eV)
-0.3668701E+00 ( -9.983eV)
-0.3934129E+00 ( -10.705eV)
-0.5040339E+00 ( -13.716eV)
-0.6274051E+00 ( -17.073eV)
-0.1035964E+01 ( -28.190eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-170598.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.emovecs
orbital 1 current e=-0.107E+00 (error=0.494E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.108E+00 (error=0.947E-07) iterations 33( 4 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.242E-02 (error=0.590E-03) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.481E-01 (error=0.976E-07) iterations 117( 66 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.822E-03 (error=0.287E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.117E-02 (error=0.945E-07) iterations 103( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.133E-01 (error=0.103E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.100E-01 (error=0.173E-06) iterations 121( 56 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.100E-01 (error=0.964E-07) iterations 117( 46 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.208E-01 (error=0.360E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.201E-01 (error=0.100E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.290E-01 (error=0.314E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.218E-01 (error=0.581E-04) iterations 121( 97 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.201E-01 (error=0.999E-07) iterations 113( 25 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.332E-01 (error=0.136E-04) iterations 121( 112 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.288E-01 (error=0.145E-04) iterations 121( 84 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.292E-01 (error=0.243E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.283E-01 (error=0.110E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.283E-01 (error=0.992E-07) iterations 32( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.338E-01 (error=0.609E-05) iterations 121( 108 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.331E-01 (error=0.493E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.330E-01 (error=0.366E-05) iterations 121( 88 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.330E-01 (error=0.217E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.330E-01 (error=0.805E-07) iterations 4( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.364E-01 (error=0.214E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.346E-01 (error=0.287E-05) iterations 121( 26 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.398E-01 (error=0.198E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.351E-01 (error=0.303E-05) iterations 121( 67 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.348E-01 (error=0.168E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.348E-01 (error=0.980E-07) iterations 36( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.3481778E-01 ( 0.947eV)
0.3295118E-01 ( 0.897eV)
0.2828871E-01 ( 0.770eV)
0.2005185E-01 ( 0.546eV)
0.1003450E-01 ( 0.273eV)
-0.1166255E-02 ( -0.032eV)
-0.4811948E-01 ( -1.309eV)
-0.1077478E+00 ( -2.932eV)
output epsi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.emovecs
Total PSPW energy : -0.2273580127E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0659, -0.2349, 0.1673 )
spin down ( 0.0659, -0.2349, 0.1673 )
total ( 0.0659, -0.2349, 0.1673 )
ionic ( 0.0446, -0.1466, 0.1044 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2560, 1.0597, -0.7544 ) au
|mu| = 1.3257 au, 3.3695 Debye
output psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
== Timing ==
cputime in seconds
prologue : 0.161152E+02
main loop : 0.138521E+03
epilogue : 0.119356E+00
total : 0.154756E+03
cputime/step: 0.277043E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.154758E+03 0.309517E+02 100.0 %
i/o time : 0.576991E+00 0.115398E+00 0.4 %
FFTs : 0.756514E+02 0.151303E+02 48.9 %
dot products : 0.122717E+02 0.245434E+01 7.9 %
geodesic : 0.175790E-01 0.351580E-02 0.0 %
ffm_dgemm : 0.209200E-02 0.418401E-03 0.0 %
fmf_dgemm : 0.165780E-01 0.331560E-02 0.0 %
mmm_dgemm : 0.580000E-04 0.116000E-04 0.0 %
m_diagonalize : 0.157998E-03 0.315996E-04 0.0 %
exchange correlation : 0.603205E+00 0.120641E+00 0.4 %
local pseudopotentials : 0.219000E-01 0.438000E-02 0.0 %
non-local pseudopotentials : 0.294016E+02 0.588031E+01 19.0 %
structure factors : 0.588413E+01 0.117683E+01 3.8 %
phase factors : 0.140000E-04 0.280000E-05 0.0 %
masking and packing : 0.114023E+02 0.228047E+01 7.4 %
queue fft : 0.411732E+00 0.823464E-01 0.3 %
queue fft (serial) : 0.143856E+00 0.287712E-01 0.1 %
queue fft (message passing): 0.256376E+00 0.512752E-01 0.2 %
non-local psp FFM : 0.181007E+02 0.362013E+01 11.7 %
non-local psp FMF : 0.517212E+01 0.103442E+01 3.3 %
non-local psp FFM A : 0.693504E+01 0.138701E+01 4.5 %
non-local psp FFM B : 0.512726E+01 0.102545E+01 3.3 %
>>> JOB COMPLETED AT Sun Jan 22 01:10:01 2023 <<<
Task times cpu: 154.8s wall: 154.8s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 01:10:01 2023 <<<
============ PSPW DPLOT input data =================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.movecs
number of processors used: 8
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 6 spin down= 6 ( 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 : 19.563501999999971
>>> JOB COMPLETED AT Sun Jan 22 01:10:21 2023 <<<
Task times cpu: 19.6s wall: 19.6s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Sun Jan 22 01:10:21 2023 <<<
============ PSPW DPLOT input data =================
input psi filename:/Users/bylaska/Projects/Work/RUNARROWS0/pspw-pbe-170598.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 : 20.071727999999894
>>> JOB COMPLETED AT Sun Jan 22 01:10:41 2023 <<<
Task times cpu: 20.1s wall: 20.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 305 19
current total bytes 0 0
maximum total bytes 146676680 28043368
maximum total K-bytes 146677 28044
maximum total M-bytes 147 29
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 2283.7s wall: 2283.7s
# MYMACHINENAME: Eric Bylaska - bylaskamac :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.