Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80636 datafilename=dft-m06-2x-187247.cosmo.xyz-752424-2025-2-10-15:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 90376 ########################
#
# NWChemJobId: 5bdfa82949db98d306b06862
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Nov 4 18:17:05 2018
# - adding tag osmiles:[O-]N(=O)O:osmiles to input deck.
#
# - pubchem_synonyms = ['NITRIC ACID', '7697-37-2', 'Azotic acid', 'Hydrogen nitrate', 'Salpetersaeure', 'Aqua fortis', 'Acidum nitricum', 'Nital', 'Acide nitrique', 'Nitrous fumes', 'Nitryl hydroxide', "Engraver's acid", 'HNO3', 'RFNA', 'Red fuming nitr
#
# - queue_number = 90376
# - mformula = H1N1O3
# - name = N([O-])(=O)O
# - smiles = [O-]N(=O)O
# - csmiles = [O-][N](=O)O
# - InChI = InChI=1S/HNO3/c2-1(3)4/h(H-,2,3,4)/q-1
# - InChIKey = FMYFPCVGRLFYFC-UHFFFAOYSA-N
# - pubchem_cid = 944
# - pubchem_smiles = [N+](=O)(O)[O-]
# - pubchem_iupac = nitric acid
# - pubchem_synonym0 = NITRIC ACID
# - theory = pspw
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - charge = -1
# - mult = 2
# - 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
#
#
#
#
# O O
#
# __
# _ __ __/
# _/ \_ __/
# _/ \_ _/ __
# _/ \_ __/
# __/ \_ __/
# _/
#
# H N
#
#
#
#
#
#
# |
# |
# |
# |
# |
# |
#
#
#
#
#
# O_
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=H1N1O3 charge=-1 mult=2 machinejob:Shirky "
#vtag= osmiles:[O-]N(=O)O:osmiles
echo
start pspw-pbe-H1N1O3-90376
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
O 0.99107 -0.06513 0.17592
N 2.19516 0.00576 -0.04532
O 2.83730 0.32391 -1.03818
O 2.95650 -0.34620 1.05306
H 2.18632 -0.52577 1.61348
end
nwpw
cutoff 50.0
mult 2
xc pbe96
lmbfgs
end
nwpw
simulation_cell
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-alpha.cube
orbital 123456789 homo-beta.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-H1N1O3-90376.emovecs
orbital 1 lumo-alpha.cube
orbital 123456789 lumo-beta.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 90376 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we20961
program = /home/bylaska/bin/nwchem
date = Sun Nov 4 18:29:05 2018
compiled = Sun_Mar_11_17:03:11_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe-H1N1O3-90376.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=H1N1O3 charge=-1 mult=2 machinejob:Shirky
------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.25366125 -0.02810469 0.08771250
2 N 7.0000 -0.04957125 0.04278531 -0.13352750
3 O 8.0000 0.59256875 0.36093531 -1.12638750
4 O 8.0000 0.71176875 -0.30917469 0.96485250
5 H 1.0000 -0.05841125 -0.48874469 1.52527250
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.0802564165
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 1.22630
2 Stretch 2 3 1.22447
3 Stretch 2 4 1.38201
4 Stretch 4 5 0.96927
5 Bend 1 2 3 132.54989
6 Bend 1 2 4 112.50772
7 Bend 2 4 5 93.95475
8 Bend 3 2 4 114.94239
9 Torsion 1 2 4 5 -0.00033
10 Torsion 3 2 4 5 179.99940
XYZ format geometry
-------------------
5
geometry
O -1.25366125 -0.02810469 0.08771250
N -0.04957125 0.04278531 -0.13352750
O 0.59256875 0.36093531 -1.12638750
O 0.71176875 -0.30917469 0.96485250
H -0.05841125 -0.48874469 1.52527250
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.31737 | 1.22630
3 O | 2 N | 2.31392 | 1.22447
4 O | 2 N | 2.61162 | 1.38201
5 H | 4 O | 1.83166 | 0.96927
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 132.55
1 O | 2 N | 4 O | 112.51
3 O | 2 N | 4 O | 114.94
2 N | 4 O | 5 H | 93.95
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=H1N1O3 charge=-1 mult=2 machinejob:Shirky
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.25366125 -0.02810469 0.08771250
2 N 7.0000 -0.04957125 0.04278531 -0.13352750
3 O 8.0000 0.59256875 0.36093531 -1.12638750
4 O 8.0000 0.71176875 -0.30917469 0.96485250
5 H 1.0000 -0.05841125 -0.48874469 1.52527250
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 126.0802564165
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 Nov 4 18:29:05 2018 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for O
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for N
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
random planewave guess, initial psi:pspw-pbe-H1N1O3-90376.movecs
- spin, nalpha, nbeta: 2 13 12
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
Warning - Gram-Schmidt being performed on psi: 25.000000000000000 16.874814346815260 25.000000000000011 8.1251856531847402
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 17447 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 7203 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 18:29:12 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.5510265389E+02 -0.56513E+00 0.71879E+01
- 10 steepest descent iterations performed
20 -0.5631942766E+02 -0.29119E-01 0.38389E-01
- 10 steepest descent iterations performed
30 -0.5646188125E+02 -0.26521E-02 0.52318E-02
40 -0.5647471789E+02 -0.67260E-03 0.22134E-03
50 -0.5647824506E+02 -0.20485E-03 0.49316E-04
60 -0.5647902393E+02 -0.25143E-04 0.76864E-05
70 -0.5647912766E+02 -0.41285E-05 0.10265E-05
80 -0.5647915072E+02 -0.17013E-05 0.22196E-06
90 -0.5647915952E+02 -0.40104E-06 0.10261E-06
100 -0.5647916143E+02 -0.91986E-07 0.17333E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 18:30:45 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5647916143E+02 ( -0.11296E+02/ion)
total orbital energy: -0.1442512544E+02 ( -0.57701E+00/electron)
hartree energy : 0.8246665623E+02 ( 0.32987E+01/electron)
exc-corr energy : -0.1293326485E+02 ( -0.51733E+00/electron)
ion-ion energy : 0.3654932732E+02 ( 0.73099E+01/ion)
kinetic (planewave) : 0.3468749637E+02 ( 0.13875E+01/electron)
V_local (planewave) : -0.1983121914E+03 ( -0.79325E+01/electron)
V_nl (planewave) : 0.1062814902E+01 ( 0.42513E-01/electron)
V_Coul (planewave) : 0.1649333125E+03 ( 0.65973E+01/electron)
V_xc. (planewave) : -0.1679655777E+02 ( -0.67186E+00/electron)
Virial Coefficient : -0.1415859516E+01
orbital energies:
-0.8236188E-01 ( -2.241eV)
-0.2415661E+00 ( -6.573eV) -0.2401303E+00 ( -6.534eV)
-0.2773813E+00 ( -7.548eV) -0.2761146E+00 ( -7.514eV)
-0.2781188E+00 ( -7.568eV) -0.2768800E+00 ( -7.534eV)
-0.2920766E+00 ( -7.948eV) -0.2904268E+00 ( -7.903eV)
-0.4311466E+00 ( -11.732eV) -0.4298443E+00 ( -11.697eV)
-0.5035926E+00 ( -13.704eV) -0.5025684E+00 ( -13.676eV)
-0.5138349E+00 ( -13.982eV) -0.5133308E+00 ( -13.969eV)
-0.5426372E+00 ( -14.766eV) -0.5418168E+00 ( -14.744eV)
-0.6738006E+00 ( -18.335eV) -0.6731429E+00 ( -18.317eV)
-0.1075904E+01 ( -29.277eV) -0.1075227E+01 ( -29.259eV)
-0.1091255E+01 ( -29.695eV) -0.1090674E+01 ( -29.679eV)
-0.1255882E+01 ( -34.175eV) -0.1255412E+01 ( -34.162eV)
Total PSPW energy : -0.5647916143E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5641883430E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75039739489827362
== Center of Charge ==
spin up ( -0.0027, -0.0354, 0.1065 )
spin down ( 0.0013, 0.0003, -0.0011 )
total ( -0.0008, -0.0182, 0.0548 )
ionic ( -0.0002, -0.0105, 0.0327 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0151, 0.2049, -0.5857 ) au
|mu| = 0.6207 au, 1.5775 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.689894E+01
main loop : 0.929026E+02
epilogue : 0.100497E+00
total : 0.999020E+02
cputime/step: 0.361489E+00 ( 257 evalulations, 100 linesearches)
Time spent doing total step percent
total time : 0.999037E+02 0.388730E+00 100.0 %
i/o time : 0.658399E+01 0.256186E-01 6.6 %
FFTs : 0.122761E+02 0.477669E-01 12.3 %
dot products : 0.242279E+01 0.942720E-02 2.4 %
geodesic : 0.102859E+02 0.400230E-01 10.3 %
ffm_dgemm : 0.820906E+00 0.319419E-02 0.8 %
fmf_dgemm : 0.922075E+01 0.358784E-01 9.2 %
mmm_dgemm : 0.972657E-02 0.378466E-04 0.0 %
m_diagonalize : 0.151104E-01 0.587954E-04 0.0 %
exchange correlation : 0.312624E+02 0.121643E+00 31.3 %
local pseudopotentials : 0.150990E-02 0.587512E-05 0.0 %
non-local pseudopotentials : 0.553924E+01 0.215535E-01 5.5 %
hartree potentials : 0.802915E-01 0.312418E-03 0.1 %
ion-ion interaction : 0.133989E-01 0.521357E-04 0.0 %
structure factors : 0.199363E+00 0.775730E-03 0.2 %
phase factors : 0.281324E-04 0.109465E-06 0.0 %
masking and packing : 0.432765E+01 0.168391E-01 4.3 %
queue fft : 0.353427E+02 0.137520E+00 35.4 %
queue fft (serial) : 0.169044E+02 0.657758E-01 16.9 %
queue fft (message passing): 0.172782E+02 0.672303E-01 17.3 %
non-local psp FFM : 0.128193E+01 0.498806E-02 1.3 %
non-local psp FMF : 0.396741E+01 0.154374E-01 4.0 %
non-local psp FFM A : 0.123566E+00 0.480803E-03 0.1 %
non-local psp FFM B : 0.105856E+01 0.411893E-02 1.1 %
>>> JOB COMPLETED AT Sun Nov 4 18:30:45 2018 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Nov 4 18:30:45 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-H1N1O3-90376.movecs
new_filename: pspw-pbe-H1N1O3-90376.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
converting .... psi: 4 spin: 2
converting .... psi: 5 spin: 2
converting .... psi: 6 spin: 2
converting .... psi: 7 spin: 2
converting .... psi: 8 spin: 2
converting .... psi: 9 spin: 2
converting .... psi: 10 spin: 2
converting .... psi: 11 spin: 2
converting .... psi: 12 spin: 2
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 50886 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 20483 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 18:31:04 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5831136401E+02 -0.70402E-03 0.19965E+00
20 -0.5831284530E+02 -0.39431E-04 0.57416E-04
30 -0.5831324023E+02 -0.26261E-04 0.75020E-05
40 -0.5831334861E+02 -0.39941E-05 0.17187E-05
50 -0.5831336867E+02 -0.11763E-05 0.28849E-06
60 -0.5831337594E+02 -0.45964E-06 0.81944E-07
70 -0.5831337876E+02 -0.19574E-06 0.47492E-07
80 -0.5831338179E+02 -0.72522E-06 0.12552E-06
- 10 steepest descent iterations performed
90 -0.5831339363E+02 -0.31555E-05 0.50687E-06
- 10 steepest descent iterations performed
100 -0.5831342085E+02 -0.35650E-05 0.11593E-05
- 10 steepest descent iterations performed
110 -0.5831348501E+02 -0.12713E-04 0.42105E-05
- 10 steepest descent iterations performed
120 -0.5831363644E+02 -0.17517E-04 0.73467E-05
- 10 steepest descent iterations performed
130 -0.5831396264E+02 -0.55696E-04 0.28119E-04
- 10 steepest descent iterations performed
140 -0.5831459365E+02 -0.60059E-04 0.32012E-04
- 10 steepest descent iterations performed
150 -0.5831555229E+02 -0.11746E-03 0.10740E-03
- 10 steepest descent iterations performed
160 -0.5831670375E+02 -0.76360E-04 0.61036E-04
170 -0.5831921094E+02 -0.77546E-04 0.68224E-03
- 10 steepest descent iterations performed
180 -0.5831946274E+02 -0.81852E-05 0.51834E-05
190 -0.5831959915E+02 -0.35294E-05 0.27954E-05
200 -0.5831964221E+02 -0.48110E-05 0.30916E-05
- 10 steepest descent iterations performed
210 -0.5831965688E+02 -0.75400E-06 0.77174E-06
220 -0.5831966281E+02 -0.27281E-06 0.52763E-06
230 -0.5831966501E+02 -0.11571E-06 0.11902E-06
240 -0.5831966656E+02 -0.75564E-07 0.12782E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 18:43:19 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5831966656E+02 ( -0.11664E+02/ion)
total orbital energy: -0.1302455448E+02 ( -0.52098E+00/electron)
hartree energy : 0.8585511813E+02 ( 0.34342E+01/electron)
exc-corr energy : -0.1342117751E+02 ( -0.53685E+00/electron)
ion-ion energy : 0.3654932732E+02 ( 0.73099E+01/ion)
kinetic (planewave) : 0.4045166508E+02 ( 0.16181E+01/electron)
V_local (planewave) : -0.2054399657E+03 ( -0.82176E+01/electron)
V_nl (planewave) : -0.2314633861E+01 ( -0.92585E-01/electron)
V_Coul (planewave) : 0.1717102363E+03 ( 0.68684E+01/electron)
V_xc. (planewave) : -0.1743185624E+02 ( -0.69727E+00/electron)
Virial Coefficient : -0.1321978204E+01
orbital energies:
-0.7281509E-01 ( -1.981eV)
-0.2270622E+00 ( -6.179eV) -0.2250955E+00 ( -6.125eV)
-0.2607326E+00 ( -7.095eV) -0.2520676E+00 ( -6.859eV)
-0.2616278E+00 ( -7.119eV) -0.2601401E+00 ( -7.079eV)
-0.2833464E+00 ( -7.710eV) -0.2792785E+00 ( -7.600eV)
-0.3960740E+00 ( -10.778eV) -0.3944244E+00 ( -10.733eV)
-0.4530111E+00 ( -12.327eV) -0.4503169E+00 ( -12.254eV)
-0.4782991E+00 ( -13.015eV) -0.4625584E+00 ( -12.587eV)
-0.4854297E+00 ( -13.209eV) -0.4818295E+00 ( -13.111eV)
-0.5910965E+00 ( -16.085eV) -0.5865484E+00 ( -15.961eV)
-0.9523312E+00 ( -25.914eV) -0.9504738E+00 ( -25.864eV)
-0.9700496E+00 ( -26.397eV) -0.9676783E+00 ( -26.332eV)
-0.1143682E+01 ( -31.121eV) -0.1138585E+01 ( -30.983eV)
Total PSPW energy : -0.5831966656E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5825933942E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75082560432496415
== Center of Charge ==
spin up ( -0.0045, 0.0513, 0.0670 )
spin down ( 0.0050, -0.0016, 0.0022 )
total ( 0.0001, 0.0259, 0.0359 )
ionic ( -0.0002, -0.0105, 0.0327 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0065, -0.8983, -0.1136 ) au
|mu| = 0.9055 au, 2.3014 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.194562E+02
main loop : 0.735067E+03
epilogue : 0.276223E+00
total : 0.754800E+03
cputime/step: 0.114675E+01 ( 641 evalulations, 240 linesearches)
Time spent doing total step percent
total time : 0.754801E+03 0.117754E+01 100.0 %
i/o time : 0.184339E+02 0.287580E-01 2.4 %
FFTs : 0.117151E+03 0.182763E+00 15.5 %
dot products : 0.142655E+02 0.222551E-01 1.9 %
geodesic : 0.642472E+02 0.100230E+00 8.5 %
ffm_dgemm : 0.581912E+01 0.907820E-02 0.8 %
fmf_dgemm : 0.616855E+02 0.962332E-01 8.2 %
mmm_dgemm : 0.232241E-01 0.362310E-04 0.0 %
m_diagonalize : 0.378927E-01 0.591149E-04 0.0 %
exchange correlation : 0.258184E+03 0.402782E+00 34.2 %
local pseudopotentials : 0.611520E-02 0.954009E-05 0.0 %
non-local pseudopotentials : 0.337640E+02 0.526739E-01 4.5 %
hartree potentials : 0.452232E+00 0.705510E-03 0.1 %
ion-ion interaction : 0.939214E-01 0.146523E-03 0.0 %
structure factors : 0.131455E+01 0.205078E-02 0.2 %
phase factors : 0.240793E-04 0.375652E-07 0.0 %
masking and packing : 0.328656E+02 0.512724E-01 4.4 %
queue fft : 0.293217E+03 0.457436E+00 38.8 %
queue fft (serial) : 0.133185E+03 0.207777E+00 17.6 %
queue fft (message passing): 0.150121E+03 0.234198E+00 19.9 %
non-local psp FFM : 0.100496E+02 0.156779E-01 1.3 %
non-local psp FMF : 0.213449E+02 0.332994E-01 2.8 %
non-local psp FFM A : 0.109237E+01 0.170416E-02 0.1 %
non-local psp FFM B : 0.838583E+01 0.130824E-01 1.1 %
>>> JOB COMPLETED AT Sun Nov 4 18:43:20 2018 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Nov 4 18:43:20 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-H1N1O3-90376.movecs
new_filename: pspw-pbe-H1N1O3-90376.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
converting .... psi: 4 spin: 2
converting .... psi: 5 spin: 2
converting .... psi: 6 spin: 2
converting .... psi: 7 spin: 2
converting .... psi: 8 spin: 2
converting .... psi: 9 spin: 2
converting .... psi: 10 spin: 2
converting .... psi: 11 spin: 2
converting .... psi: 12 spin: 2
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 96169 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 37540 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 18:43:59 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5835600117E+02 -0.13113E-03 0.85434E-03
20 -0.5835685032E+02 -0.31221E-04 0.86955E-04
30 -0.5835696317E+02 -0.42364E-05 0.35840E-05
40 -0.5835699029E+02 -0.21564E-05 0.52930E-06
50 -0.5835700621E+02 -0.10842E-05 0.39189E-06
60 -0.5835701237E+02 -0.34826E-06 0.75968E-07
70 -0.5835701420E+02 -0.92017E-07 0.16646E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 18:50:15 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5835701420E+02 ( -0.11671E+02/ion)
total orbital energy: -0.1237831270E+02 ( -0.49513E+00/electron)
hartree energy : 0.8654823467E+02 ( 0.34619E+01/electron)
exc-corr energy : -0.1346437916E+02 ( -0.53858E+00/electron)
ion-ion energy : 0.3654932732E+02 ( 0.73099E+01/ion)
kinetic (planewave) : 0.4076590757E+02 ( 0.16306E+01/electron)
V_local (planewave) : -0.2062759846E+03 ( -0.82510E+01/electron)
V_nl (planewave) : -0.2480119960E+01 ( -0.99205E-01/electron)
V_Coul (planewave) : 0.1730964693E+03 ( 0.69239E+01/electron)
V_xc. (planewave) : -0.1748458501E+02 ( -0.69938E+00/electron)
Virial Coefficient : -0.1303643742E+01
orbital energies:
-0.4860013E-01 ( -1.322eV)
-0.2026912E+00 ( -5.516eV) -0.1997230E+00 ( -5.435eV)
-0.2365137E+00 ( -6.436eV) -0.2238944E+00 ( -6.093eV)
-0.2376428E+00 ( -6.467eV) -0.2354975E+00 ( -6.408eV)
-0.2621513E+00 ( -7.134eV) -0.2562793E+00 ( -6.974eV)
-0.3733391E+00 ( -10.159eV) -0.3709054E+00 ( -10.093eV)
-0.4281678E+00 ( -11.651eV) -0.4243564E+00 ( -11.547eV)
-0.4533820E+00 ( -12.337eV) -0.4319679E+00 ( -11.755eV)
-0.4598713E+00 ( -12.514eV) -0.4547345E+00 ( -12.374eV)
-0.5668335E+00 ( -15.424eV) -0.5606445E+00 ( -15.256eV)
-0.9250656E+00 ( -25.173eV) -0.9221371E+00 ( -25.093eV)
-0.9418879E+00 ( -25.630eV) -0.9385788E+00 ( -25.540eV)
-0.1115259E+01 ( -30.348eV) -0.1108189E+01 ( -30.156eV)
Total PSPW energy : -0.5835701420E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5829668707E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75122753357836203
== Center of Charge ==
spin up ( -0.0024, 0.0350, 0.0328 )
spin down ( 0.0052, -0.0019, 0.0047 )
total ( 0.0013, 0.0172, 0.0193 )
ionic ( -0.0002, -0.0105, 0.0327 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0362, -0.6822, 0.3013 ) au
|mu| = 0.7466 au, 1.8976 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.399530E+02
main loop : 0.375720E+03
epilogue : 0.511760E+00
total : 0.416185E+03
cputime/step: 0.239312E+01 ( 157 evalulations, 70 linesearches)
Time spent doing total step percent
total time : 0.416186E+03 0.265087E+01 100.0 %
i/o time : 0.362508E+02 0.230897E+00 8.7 %
FFTs : 0.604611E+02 0.385102E+00 14.5 %
dot products : 0.817562E+01 0.520740E-01 2.0 %
geodesic : 0.364017E+02 0.231858E+00 8.7 %
ffm_dgemm : 0.213982E+01 0.136294E-01 0.5 %
fmf_dgemm : 0.319979E+02 0.203808E+00 7.7 %
mmm_dgemm : 0.548792E-02 0.349549E-04 0.0 %
m_diagonalize : 0.111031E-01 0.707205E-04 0.0 %
exchange correlation : 0.126934E+03 0.808500E+00 30.5 %
local pseudopotentials : 0.148389E-01 0.945155E-04 0.0 %
non-local pseudopotentials : 0.169719E+02 0.108102E+00 4.1 %
hartree potentials : 0.241592E+00 0.153880E-02 0.1 %
ion-ion interaction : 0.643752E-01 0.410033E-03 0.0 %
structure factors : 0.503040E+00 0.320408E-02 0.1 %
phase factors : 0.247945E-04 0.157927E-06 0.0 %
masking and packing : 0.236621E+02 0.150714E+00 5.7 %
queue fft : 0.148394E+03 0.945185E+00 35.7 %
queue fft (serial) : 0.689105E+02 0.438921E+00 16.6 %
queue fft (message passing): 0.748696E+02 0.476877E+00 18.0 %
non-local psp FFM : 0.416738E+01 0.265438E-01 1.0 %
non-local psp FMF : 0.121238E+02 0.772218E-01 2.9 %
non-local psp FFM A : 0.531423E+00 0.338486E-02 0.1 %
non-local psp FFM B : 0.336433E+01 0.214288E-01 0.8 %
>>> JOB COMPLETED AT Sun Nov 4 18:50:16 2018 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Nov 4 18:50:16 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-H1N1O3-90376.movecs
new_filename: pspw-pbe-H1N1O3-90376.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 1 spin: 2
converting .... psi: 2 spin: 2
converting .... psi: 3 spin: 2
converting .... psi: 4 spin: 2
converting .... psi: 5 spin: 2
converting .... psi: 6 spin: 2
converting .... psi: 7 spin: 2
converting .... psi: 8 spin: 2
converting .... psi: 9 spin: 2
converting .... psi: 10 spin: 2
converting .... psi: 11 spin: 2
converting .... psi: 12 spin: 2
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 18:51:11 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5839125135E+02 -0.54173E-05 0.10209E-02
20 -0.5839131192E+02 -0.56578E-05 0.49403E-05
- 10 steepest descent iterations performed
30 -0.5839133679E+02 -0.14006E-05 0.50747E-06
40 -0.5839136046E+02 -0.23166E-05 0.13293E-05
- 10 steepest descent iterations performed
50 -0.5839137196E+02 -0.53162E-06 0.16891E-06
60 -0.5839137940E+02 -0.85796E-06 0.20865E-06
- 10 steepest descent iterations performed
70 -0.5839138565E+02 -0.38241E-06 0.98576E-07
80 -0.5839139063E+02 -0.52102E-06 0.10679E-06
- 10 steepest descent iterations performed
90 -0.5839139523E+02 -0.24323E-06 0.56182E-07
100 -0.5839139816E+02 -0.31285E-06 0.39461E-07
- 10 steepest descent iterations performed
110 -0.5839140105E+02 -0.19455E-06 0.38016E-07
120 -0.5839140327E+02 -0.21788E-06 0.48700E-07
- 10 steepest descent iterations performed
130 -0.5839140540E+02 -0.12222E-06 0.23748E-07
140 -0.5839140675E+02 -0.13621E-06 0.16479E-07
- 10 steepest descent iterations performed
150 -0.5839140741E+02 -0.98890E-07 0.34749E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 19:11:57 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5839140741E+02 ( -0.11678E+02/ion)
total orbital energy: -0.1226378086E+02 ( -0.49055E+00/electron)
hartree energy : 0.8670141996E+02 ( 0.34681E+01/electron)
exc-corr energy : -0.1348407473E+02 ( -0.53936E+00/electron)
ion-ion energy : 0.3654932732E+02 ( 0.73099E+01/ion)
kinetic (planewave) : 0.4089717640E+02 ( 0.16359E+01/electron)
V_local (planewave) : -0.2065029390E+03 ( -0.82601E+01/electron)
V_nl (planewave) : -0.2552317396E+01 ( -0.10209E+00/electron)
V_Coul (planewave) : 0.1734028399E+03 ( 0.69361E+01/electron)
V_xc. (planewave) : -0.1750854083E+02 ( -0.70034E+00/electron)
Virial Coefficient : -0.1299868645E+01
orbital energies:
-0.4547988E-01 ( -1.238eV)
-0.1988397E+00 ( -5.411eV) -0.1960318E+00 ( -5.334eV)
-0.2326715E+00 ( -6.331eV) -0.2196408E+00 ( -5.977eV)
-0.2339419E+00 ( -6.366eV) -0.2319116E+00 ( -6.311eV)
-0.2585428E+00 ( -7.035eV) -0.2526310E+00 ( -6.874eV)
-0.3693914E+00 ( -10.052eV) -0.3668809E+00 ( -9.983eV)
-0.4237670E+00 ( -11.531eV) -0.4198248E+00 ( -11.424eV)
-0.4493380E+00 ( -12.227eV) -0.4269535E+00 ( -11.618eV)
-0.4551971E+00 ( -12.387eV) -0.4498429E+00 ( -12.241eV)
-0.5620846E+00 ( -15.295eV) -0.5556798E+00 ( -15.121eV)
-0.9191310E+00 ( -25.011eV) -0.9161585E+00 ( -24.930eV)
-0.9359843E+00 ( -25.470eV) -0.9325934E+00 ( -25.377eV)
-0.1109303E+01 ( -30.186eV) -0.1101959E+01 ( -29.986eV)
Total PSPW energy : -0.5839140741E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5833108027E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75130075217658820
== Center of Charge ==
spin up ( -0.0037, 0.0358, 0.0611 )
spin down ( 0.0053, -0.0020, 0.0045 )
total ( 0.0007, 0.0177, 0.0339 )
ionic ( -0.0002, -0.0105, 0.0327 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0204, -0.6928, -0.0642 ) au
|mu| = 0.6960 au, 1.7691 Debye
Translation force removed: ( -0.00408 0.00037 -0.00106)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.035536 0.005640 -0.002432 )
2 N ( 0.020629 -0.008019 -0.021958 )
3 O ( 0.006155 0.010476 -0.013854 )
4 O ( 0.008961 -0.008912 0.034320 )
5 H ( 0.018870 -0.001468 0.009516 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.663211E-01
|F|/nion = 0.132642E-01
max|Fatom|= 0.365730E-01 ( 1.881eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.551145E+02
main loop : 0.124682E+04
epilogue : 0.713742E+00
total : 0.130265E+04
cputime/step: 0.315651E+01 ( 395 evalulations, 143 linesearches)
Time spent doing total step percent
total time : 0.130265E+04 0.329785E+01 100.0 %
i/o time : 0.498848E+02 0.126291E+00 3.8 %
FFTs : 0.186687E+03 0.472625E+00 14.3 %
dot products : 0.192267E+02 0.486752E-01 1.5 %
geodesic : 0.108925E+03 0.275759E+00 8.4 %
ffm_dgemm : 0.973319E+01 0.246410E-01 0.7 %
fmf_dgemm : 0.110887E+03 0.280726E+00 8.5 %
mmm_dgemm : 0.151491E-01 0.383522E-04 0.0 %
m_diagonalize : 0.229949E-01 0.582149E-04 0.0 %
exchange correlation : 0.416641E+03 0.105479E+01 32.0 %
local pseudopotentials : 0.465510E-01 0.117851E-03 0.0 %
non-local pseudopotentials : 0.921474E+02 0.233285E+00 7.1 %
hartree potentials : 0.923738E+00 0.233858E-02 0.1 %
ion-ion interaction : 0.232067E+00 0.587510E-03 0.0 %
structure factors : 0.204874E+01 0.518670E-02 0.2 %
phase factors : 0.262260E-04 0.663950E-07 0.0 %
masking and packing : 0.640531E+02 0.162160E+00 4.9 %
queue fft : 0.485729E+03 0.122969E+01 37.3 %
queue fft (serial) : 0.209232E+03 0.529702E+00 16.1 %
queue fft (message passing): 0.260514E+03 0.659529E+00 20.0 %
non-local psp FFM : 0.169032E+02 0.427930E-01 1.3 %
non-local psp FMF : 0.714524E+02 0.180892E+00 5.5 %
non-local psp FFM A : 0.283350E+01 0.717341E-02 0.2 %
non-local psp FFM B : 0.130661E+02 0.330787E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 19:11:58 2018 <<<
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -58.39140741 0.0D+00 0.04663 0.02081 0.00000 0.00000 2573.6
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 1.22630 -0.03767
2 Stretch 2 3 1.22447 -0.01619
3 Stretch 2 4 1.38201 -0.04663
4 Stretch 4 5 0.96927 0.00698
5 Bend 1 2 3 132.54989 0.00811
6 Bend 1 2 4 112.50772 -0.00726
7 Bend 2 4 5 93.95475 -0.01530
8 Bend 3 2 4 114.94239 -0.00085
9 Torsion 1 2 4 5 -0.00033 -0.00515
10 Torsion 3 2 4 5 179.99940 0.00664
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
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 Nov 4 19:11:58 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 19:12:00 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5838557706E+02 -0.45172E-02 0.32055E+00
- 10 steepest descent iterations performed
20 -0.5839809639E+02 -0.20025E-03 0.62965E-03
30 -0.5839950966E+02 -0.96467E-04 0.12210E-03
40 -0.5840003179E+02 -0.28849E-04 0.45549E-04
50 -0.5840014995E+02 -0.69073E-05 0.48061E-05
60 -0.5840018867E+02 -0.26618E-05 0.96189E-06
70 -0.5840021169E+02 -0.17375E-05 0.35683E-06
80 -0.5840022554E+02 -0.96577E-06 0.36329E-06
90 -0.5840023182E+02 -0.39302E-06 0.14577E-06
100 -0.5840023424E+02 -0.17466E-06 0.31972E-07
110 -0.5840023514E+02 -0.99742E-07 0.12311E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 19:25:22 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5840023514E+02 ( -0.11680E+02/ion)
total orbital energy: -0.1156033490E+02 ( -0.46241E+00/electron)
hartree energy : 0.8499280900E+02 ( 0.33997E+01/electron)
exc-corr energy : -0.1342843405E+02 ( -0.53714E+00/electron)
ion-ion energy : 0.3414821414E+02 ( 0.68296E+01/ion)
kinetic (planewave) : 0.4055071204E+02 ( 0.16220E+01/electron)
V_local (planewave) : -0.2022035639E+03 ( -0.80881E+01/electron)
V_nl (planewave) : -0.2459972372E+01 ( -0.98399E-01/electron)
V_Coul (planewave) : 0.1699856180E+03 ( 0.67994E+01/electron)
V_xc. (planewave) : -0.1743312868E+02 ( -0.69733E+00/electron)
Virial Coefficient : -0.1285083401E+01
orbital energies:
-0.4738497E-01 ( -1.289eV)
-0.1781264E+00 ( -4.847eV) -0.1746813E+00 ( -4.753eV)
-0.2091248E+00 ( -5.691eV) -0.1944493E+00 ( -5.291eV)
-0.2167150E+00 ( -5.897eV) -0.2140438E+00 ( -5.824eV)
-0.2388690E+00 ( -6.500eV) -0.2322021E+00 ( -6.319eV)
-0.3393631E+00 ( -9.235eV) -0.3366442E+00 ( -9.161eV)
-0.3947867E+00 ( -10.743eV) -0.3822321E+00 ( -10.401eV)
-0.4077035E+00 ( -11.094eV) -0.3897238E+00 ( -10.605eV)
-0.4360556E+00 ( -11.866eV) -0.4300478E+00 ( -11.702eV)
-0.5502680E+00 ( -14.974eV) -0.5418872E+00 ( -14.746eV)
-0.8792964E+00 ( -23.927eV) -0.8740886E+00 ( -23.785eV)
-0.8995640E+00 ( -24.479eV) -0.8960445E+00 ( -24.383eV)
-0.1052881E+01 ( -28.651eV) -0.1044152E+01 ( -28.413eV)
Total PSPW energy : -0.5840023514E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5833990800E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75182623472719534
== Center of Charge ==
spin up ( -0.0390, 0.0408, -0.0132 )
spin down ( -0.0323, 0.0170, -0.0430 )
total ( -0.0358, 0.0294, -0.0275 )
ionic ( -0.0361, 0.0040, -0.0164 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0099, -0.6249, 0.2422 ) au
|mu| = 0.6703 au, 1.7036 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199832E+01
main loop : 0.801646E+03
epilogue : 0.713270E+00
total : 0.804357E+03
cputime/step: 0.323244E+01 ( 248 evalulations, 107 linesearches)
Time spent doing total step percent
total time : 0.804359E+03 0.324338E+01 100.0 %
i/o time : 0.127292E+01 0.513273E-02 0.2 %
FFTs : 0.117285E+03 0.472925E+00 14.6 %
dot products : 0.171310E+02 0.690768E-01 2.1 %
geodesic : 0.878512E+02 0.354239E+00 10.9 %
ffm_dgemm : 0.544117E+01 0.219402E-01 0.7 %
fmf_dgemm : 0.807799E+02 0.325725E+00 10.0 %
mmm_dgemm : 0.908476E-02 0.366321E-04 0.0 %
m_diagonalize : 0.170585E-01 0.687844E-04 0.0 %
exchange correlation : 0.261071E+03 0.105271E+01 32.5 %
local pseudopotentials : 0.211949E-01 0.854634E-04 0.0 %
non-local pseudopotentials : 0.575970E+02 0.232246E+00 7.2 %
hartree potentials : 0.634602E+00 0.255888E-02 0.1 %
ion-ion interaction : 0.147284E+00 0.593886E-03 0.0 %
structure factors : 0.128186E+01 0.516880E-02 0.2 %
phase factors : 0.257492E-04 0.103827E-06 0.0 %
masking and packing : 0.402447E+02 0.162277E+00 5.0 %
queue fft : 0.304828E+03 0.122914E+01 37.9 %
queue fft (serial) : 0.131310E+03 0.529478E+00 16.3 %
queue fft (message passing): 0.163491E+03 0.659239E+00 20.3 %
non-local psp FFM : 0.105803E+02 0.426623E-01 1.3 %
non-local psp FMF : 0.448346E+02 0.180785E+00 5.6 %
non-local psp FFM A : 0.176690E+01 0.712461E-02 0.2 %
non-local psp FFM B : 0.818627E+01 0.330091E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 19:25:23 2018 <<<
Line search:
step= 1.00 grad=-1.9D-02 hess= 1.0D-02 energy= -58.400235 mode=accept
new step= 1.00 predicted energy= -58.400235
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
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 O 8.0000 -1.32738218 0.02412660 -0.01794766
2 N 7.0000 -0.06937178 -0.01188000 -0.18052776
3 O 8.0000 0.59122494 0.40172861 -1.14850906
4 O 8.0000 0.71141816 -0.32176447 1.00568545
5 H 1.0000 0.03680461 -0.51451418 1.65922152
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.8029167116
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2221056379 0.4441834346 -1.6830710452
****************************************************
* *
* 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 Nov 4 19:25:23 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 19:25:25 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5840023519E+02 -0.48671E-07 0.25709E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 19:25:40 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5840023519E+02 ( -0.11680E+02/ion)
total orbital energy: -0.1156033151E+02 ( -0.46241E+00/electron)
hartree energy : 0.8499281170E+02 ( 0.33997E+01/electron)
exc-corr energy : -0.1342843174E+02 ( -0.53714E+00/electron)
ion-ion energy : 0.3414821414E+02 ( 0.68296E+01/ion)
kinetic (planewave) : 0.4055069569E+02 ( 0.16220E+01/electron)
V_local (planewave) : -0.2022035589E+03 ( -0.80881E+01/electron)
V_nl (planewave) : -0.2459966061E+01 ( -0.98399E-01/electron)
V_Coul (planewave) : 0.1699856234E+03 ( 0.67994E+01/electron)
V_xc. (planewave) : -0.1743312563E+02 ( -0.69733E+00/electron)
Virial Coefficient : -0.1285083432E+01
orbital energies:
-0.4738297E-01 ( -1.289eV)
-0.1781268E+00 ( -4.847eV) -0.1746816E+00 ( -4.753eV)
-0.2091251E+00 ( -5.691eV) -0.1944494E+00 ( -5.291eV)
-0.2167152E+00 ( -5.897eV) -0.2140438E+00 ( -5.824eV)
-0.2388689E+00 ( -6.500eV) -0.2322018E+00 ( -6.319eV)
-0.3393630E+00 ( -9.235eV) -0.3366440E+00 ( -9.161eV)
-0.3947869E+00 ( -10.743eV) -0.3822317E+00 ( -10.401eV)
-0.4077032E+00 ( -11.094eV) -0.3897238E+00 ( -10.605eV)
-0.4360558E+00 ( -11.866eV) -0.4300479E+00 ( -11.702eV)
-0.5502679E+00 ( -14.974eV) -0.5418870E+00 ( -14.746eV)
-0.8792964E+00 ( -23.927eV) -0.8740885E+00 ( -23.785eV)
-0.8995637E+00 ( -24.479eV) -0.8960441E+00 ( -24.383eV)
-0.1052881E+01 ( -28.651eV) -0.1044151E+01 ( -28.413eV)
Total PSPW energy : -0.5840023519E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5833990805E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75182619169165044
== Center of Charge ==
spin up ( -0.0390, 0.0408, -0.0132 )
spin down ( -0.0323, 0.0170, -0.0430 )
total ( -0.0358, 0.0294, -0.0275 )
ionic ( -0.0361, 0.0040, -0.0164 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0099, -0.6249, 0.2422 ) au
|mu| = 0.6703 au, 1.7036 Debye
Translation force removed: ( 0.00087 0.00015 0.00144)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.011954 0.005524 0.004546 )
2 N ( -0.021508 -0.015606 -0.025827 )
3 O ( 0.000652 0.005265 0.009201 )
4 O ( 0.006552 0.002603 0.009546 )
5 H ( -0.002626 0.002166 -0.005458 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.431542E-01
|F|/nion = 0.863085E-02
max|Fatom|= 0.370566E-01 ( 1.906eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199700E+01
main loop : 0.154608E+02
epilogue : 0.799539E+00
total : 0.182574E+02
cputime/step: 0.309217E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.182589E+02 0.365179E+01 100.0 %
i/o time : 0.135857E+01 0.271713E+00 7.4 %
FFTs : 0.238366E+01 0.476731E+00 13.1 %
dot products : 0.401061E+00 0.802123E-01 2.2 %
geodesic : 0.747368E+00 0.149474E+00 4.1 %
ffm_dgemm : 0.545929E-01 0.109186E-01 0.3 %
fmf_dgemm : 0.796757E+00 0.159351E+00 4.4 %
mmm_dgemm : 0.677109E-04 0.135422E-04 0.0 %
m_diagonalize : 0.316857E-03 0.633715E-04 0.0 %
exchange correlation : 0.526044E+01 0.105209E+01 28.8 %
local pseudopotentials : 0.465782E-01 0.931563E-02 0.3 %
non-local pseudopotentials : 0.147567E+01 0.295133E+00 8.1 %
hartree potentials : 0.159318E-01 0.318637E-02 0.1 %
ion-ion interaction : 0.447838E-01 0.895677E-02 0.2 %
structure factors : 0.617411E-01 0.123482E-01 0.3 %
phase factors : 0.269413E-04 0.538826E-05 0.0 %
masking and packing : 0.102692E+01 0.205384E+00 5.6 %
queue fft : 0.614458E+01 0.122892E+01 33.7 %
queue fft (serial) : 0.264695E+01 0.529389E+00 14.5 %
queue fft (message passing): 0.329539E+01 0.659078E+00 18.0 %
non-local psp FFM : 0.214878E+00 0.429756E-01 1.2 %
non-local psp FMF : 0.904974E+00 0.180995E+00 5.0 %
non-local psp FFM A : 0.366068E-01 0.732135E-02 0.2 %
non-local psp FFM B : 0.165691E+00 0.331382E-01 0.9 %
>>> JOB COMPLETED AT Sun Nov 4 19:25:41 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -58.40023519 -8.8D-03 0.01182 0.00706 0.11379 0.24192 3396.2
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 1.26898 0.01182
2 Stretch 2 3 1.24276 0.00583
3 Stretch 2 4 1.45353 -0.00821
4 Stretch 4 5 0.95884 0.00211
5 Bend 1 2 3 128.11983 -0.00405
6 Bend 1 2 4 115.72261 0.00425
7 Bend 2 4 5 102.77722 0.00382
8 Bend 3 2 4 114.90210 0.00411
9 Torsion 1 2 4 5 5.11383 -0.00910
10 Torsion 3 2 4 5 173.37553 0.01021
Restricting large step in mode 1 eval= 1.8D-02 step=-6.7D-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
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 Nov 4 19:25:41 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 19:25:43 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5840025754E+02 -0.12182E-02 0.47127E-01
- 10 steepest descent iterations performed
20 -0.5840416197E+02 -0.72919E-04 0.16380E-03
30 -0.5840476580E+02 -0.32707E-04 0.65632E-04
40 -0.5840495779E+02 -0.97384E-05 0.13879E-04
50 -0.5840500244E+02 -0.26426E-05 0.21711E-05
60 -0.5840501379E+02 -0.57676E-06 0.55317E-06
70 -0.5840501658E+02 -0.15349E-06 0.94082E-07
80 -0.5840501693E+02 -0.95651E-07 0.57267E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 19:35:04 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5840501693E+02 ( -0.11681E+02/ion)
total orbital energy: -0.1110001734E+02 ( -0.44400E+00/electron)
hartree energy : 0.8529123593E+02 ( 0.34116E+01/electron)
exc-corr energy : -0.1345263283E+02 ( -0.53811E+00/electron)
ion-ion energy : 0.3397431633E+02 ( 0.67949E+01/ion)
kinetic (planewave) : 0.4056331924E+02 ( 0.16225E+01/electron)
V_local (planewave) : -0.2023368102E+03 ( -0.80935E+01/electron)
V_nl (planewave) : -0.2444445438E+01 ( -0.97778E-01/electron)
V_Coul (planewave) : 0.1705824719E+03 ( 0.68233E+01/electron)
V_xc. (planewave) : -0.1746455285E+02 ( -0.69858E+00/electron)
Virial Coefficient : -0.1273646673E+01
orbital energies:
-0.5006176E-01 ( -1.362eV)
-0.1645677E+00 ( -4.478eV) -0.1603641E+00 ( -4.364eV)
-0.1940133E+00 ( -5.279eV) -0.1789209E+00 ( -4.869eV)
-0.1983464E+00 ( -5.397eV) -0.1946938E+00 ( -5.298eV)
-0.2176457E+00 ( -5.922eV) -0.2100548E+00 ( -5.716eV)
-0.3220468E+00 ( -8.763eV) -0.3187665E+00 ( -8.674eV)
-0.3775179E+00 ( -10.273eV) -0.3604323E+00 ( -9.808eV)
-0.3875397E+00 ( -10.546eV) -0.3713342E+00 ( -10.105eV)
-0.4196945E+00 ( -11.421eV) -0.4127871E+00 ( -11.233eV)
-0.5260129E+00 ( -14.314eV) -0.5154767E+00 ( -14.027eV)
-0.8612143E+00 ( -23.435eV) -0.8551064E+00 ( -23.269eV)
-0.8761534E+00 ( -23.842eV) -0.8705407E+00 ( -23.689eV)
-0.1033074E+01 ( -28.112eV) -0.1023652E+01 ( -27.855eV)
Total PSPW energy : -0.5840501693E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5834468980E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75204067745753278
== Center of Charge ==
spin up ( -0.0387, 0.0333, -0.0253 )
spin down ( -0.0301, 0.0186, -0.0335 )
total ( -0.0346, 0.0262, -0.0293 )
ionic ( -0.0361, 0.0028, -0.0133 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0406, -0.5768, 0.3614 ) au
|mu| = 0.6819 au, 1.7331 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199440E+01
main loop : 0.561076E+03
epilogue : 0.706470E+00
total : 0.563777E+03
cputime/step: 0.320615E+01 ( 175 evalulations, 73 linesearches)
Time spent doing total step percent
total time : 0.563778E+03 0.322159E+01 100.0 %
i/o time : 0.126610E+01 0.723486E-02 0.2 %
FFTs : 0.827666E+02 0.472952E+00 14.7 %
dot products : 0.105701E+02 0.604004E-01 1.9 %
geodesic : 0.581252E+02 0.332144E+00 10.3 %
ffm_dgemm : 0.385264E+01 0.220151E-01 0.7 %
fmf_dgemm : 0.553766E+02 0.316438E+00 9.8 %
mmm_dgemm : 0.611957E-02 0.349690E-04 0.0 %
m_diagonalize : 0.114235E-01 0.652773E-04 0.0 %
exchange correlation : 0.183587E+03 0.104907E+01 32.6 %
local pseudopotentials : 0.211821E-01 0.121040E-03 0.0 %
non-local pseudopotentials : 0.406534E+02 0.232305E+00 7.2 %
hartree potentials : 0.443526E+00 0.253443E-02 0.1 %
ion-ion interaction : 0.106946E+00 0.611121E-03 0.0 %
structure factors : 0.908403E+00 0.519087E-02 0.2 %
phase factors : 0.259876E-04 0.148501E-06 0.0 %
masking and packing : 0.284766E+02 0.162723E+00 5.1 %
queue fft : 0.215153E+03 0.122945E+01 38.2 %
queue fft (serial) : 0.927037E+02 0.529735E+00 16.4 %
queue fft (message passing): 0.115384E+03 0.659336E+00 20.5 %
non-local psp FFM : 0.747325E+01 0.427043E-01 1.3 %
non-local psp FMF : 0.316444E+02 0.180825E+00 5.6 %
non-local psp FFM A : 0.125036E+01 0.714490E-02 0.2 %
non-local psp FFM B : 0.578029E+01 0.330302E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 19:35:05 2018 <<<
Line search:
step= 1.00 grad=-5.4D-03 hess= 6.2D-04 energy= -58.405017 mode=restrict
new step= 4.00 predicted energy= -58.411960
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
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 O 8.0000 -1.29209674 0.08557638 0.01989807
2 N 7.0000 -0.11556785 -0.23444332 -0.32186088
3 O 8.0000 0.58753802 0.48670484 -1.04242544
4 O 8.0000 0.72051047 -0.30774189 1.01733863
5 H 1.0000 0.04230985 -0.45239945 1.64497212
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 121.4720908680
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2076314813 0.0431084357 -1.2274979239
****************************************************
* *
* 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 Nov 4 19:35:05 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 19:35:07 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5837445360E+02 -0.65553E-02 0.28432E+00
- 10 steepest descent iterations performed
20 -0.5839581518E+02 -0.43043E-03 0.10527E-02
30 -0.5839915792E+02 -0.20179E-03 0.36158E-03
40 -0.5840072546E+02 -0.12322E-03 0.11589E-03
50 -0.5840145310E+02 -0.62981E-04 0.33519E-04
60 -0.5840182312E+02 -0.24569E-04 0.10491E-04
70 -0.5840194182E+02 -0.54397E-05 0.51915E-05
80 -0.5840196883E+02 -0.12825E-05 0.52960E-06
90 -0.5840197580E+02 -0.33928E-06 0.23754E-06
100 -0.5840197763E+02 -0.10199E-06 0.22972E-07
110 -0.5840197772E+02 -0.95414E-07 0.17240E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 19:47:51 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5840197772E+02 ( -0.11680E+02/ion)
total orbital energy: -0.9956534050E+01 ( -0.39826E+00/electron)
hartree energy : 0.8649971015E+02 ( 0.34600E+01/electron)
exc-corr energy : -0.1352225749E+02 ( -0.54089E+00/electron)
ion-ion energy : 0.3402171521E+02 ( 0.68043E+01/ion)
kinetic (planewave) : 0.4066550394E+02 ( 0.16266E+01/electron)
V_local (planewave) : -0.2036343093E+03 ( -0.81454E+01/electron)
V_nl (planewave) : -0.2432340255E+01 ( -0.97294E-01/electron)
V_Coul (planewave) : 0.1729994203E+03 ( 0.69200E+01/electron)
V_xc. (planewave) : -0.1755480875E+02 ( -0.70219E+00/electron)
Virial Coefficient : -0.1244839805E+01
orbital energies:
-0.6327214E-01 ( -1.722eV)
-0.1265607E+00 ( -3.444eV) -0.1186271E+00 ( -3.228eV)
-0.1411773E+00 ( -3.842eV) -0.1347888E+00 ( -3.668eV)
-0.1550631E+00 ( -4.220eV) -0.1381189E+00 ( -3.758eV)
-0.1692292E+00 ( -4.605eV) -0.1588341E+00 ( -4.322eV)
-0.2785256E+00 ( -7.579eV) -0.2739662E+00 ( -7.455eV)
-0.3365913E+00 ( -9.159eV) -0.3114610E+00 ( -8.475eV)
-0.3417501E+00 ( -9.300eV) -0.3266010E+00 ( -8.887eV)
-0.3767449E+00 ( -10.252eV) -0.3674493E+00 ( -9.999eV)
-0.4709241E+00 ( -12.815eV) -0.4537567E+00 ( -12.347eV)
-0.8019801E+00 ( -21.823eV) -0.7944473E+00 ( -21.618eV)
-0.8266805E+00 ( -22.495eV) -0.8149112E+00 ( -22.175eV)
-0.9928945E+00 ( -27.018eV) -0.9821790E+00 ( -26.727eV)
Total PSPW energy : -0.5840197772E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5834165059E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75248800136576044
== Center of Charge ==
spin up ( -0.0342, 0.0115, -0.0313 )
spin down ( -0.0216, 0.0134, -0.0010 )
total ( -0.0282, 0.0124, -0.0167 )
ionic ( -0.0346, -0.0029, 0.0004 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1651, -0.3805, 0.3888 ) au
|mu| = 0.5685 au, 1.4449 Debye
Translation force removed: ( 0.00297 -0.00034 -0.00183)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.026354 -0.008757 -0.004512 )
2 N ( -0.004979 0.025218 0.014444 )
3 O ( 0.004318 0.002518 -0.034293 )
4 O ( 0.028385 -0.015485 0.024985 )
5 H ( -0.015914 -0.002836 0.009394 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.698660E-01
|F|/nion = 0.139732E-01
max|Fatom|= 0.408624E-01 ( 2.101eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199741E+01
main loop : 0.764827E+03
epilogue : 0.710359E+00
total : 0.767535E+03
cputime/step: 0.324079E+01 ( 236 evalulations, 101 linesearches)
Time spent doing total step percent
total time : 0.767536E+03 0.325227E+01 100.0 %
i/o time : 0.126989E+01 0.538088E-02 0.2 %
FFTs : 0.111467E+03 0.472318E+00 14.5 %
dot products : 0.204210E+02 0.865298E-01 2.7 %
geodesic : 0.886767E+02 0.375749E+00 11.6 %
ffm_dgemm : 0.516594E+01 0.218896E-01 0.7 %
fmf_dgemm : 0.763483E+02 0.323510E+00 9.9 %
mmm_dgemm : 0.875357E-02 0.370914E-04 0.0 %
m_diagonalize : 0.159008E-01 0.673762E-04 0.0 %
exchange correlation : 0.244824E+03 0.103739E+01 31.9 %
local pseudopotentials : 0.463939E-01 0.196584E-03 0.0 %
non-local pseudopotentials : 0.551593E+02 0.233726E+00 7.2 %
hartree potentials : 0.602004E+00 0.255086E-02 0.1 %
ion-ion interaction : 0.178888E+00 0.757999E-03 0.0 %
structure factors : 0.125748E+01 0.532832E-02 0.2 %
phase factors : 0.257492E-04 0.109107E-06 0.0 %
masking and packing : 0.382845E+02 0.162223E+00 5.0 %
queue fft : 0.290137E+03 0.122939E+01 37.8 %
queue fft (serial) : 0.125097E+03 0.530070E+00 16.3 %
queue fft (message passing): 0.155543E+03 0.659082E+00 20.3 %
non-local psp FFM : 0.100716E+02 0.426764E-01 1.3 %
non-local psp FMF : 0.426874E+02 0.180879E+00 5.6 %
non-local psp FFM A : 0.167386E+01 0.709261E-02 0.2 %
non-local psp FFM B : 0.779893E+01 0.330463E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 19:47:52 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -58.40197772 -1.7D-03 0.03622 0.02024 0.17978 0.50184 4727.6
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 1.26627 -0.01776
2 Stretch 2 3 1.23840 -0.02664
3 Stretch 2 4 1.58046 -0.03622
4 Stretch 4 5 0.93531 -0.01494
5 Bend 1 2 3 122.50610 -0.00282
6 Bend 1 2 4 105.93494 -0.01800
7 Bend 2 4 5 101.08068 0.00325
8 Bend 3 2 4 102.69088 -0.02811
9 Torsion 1 2 4 5 23.01915 0.01388
10 Torsion 3 2 4 5 152.59921 -0.01456
Restricting large step in mode 1 eval= 2.9D-02 step= 5.0D-01 new= 3.0D-01
Restricting large step in mode 2 eval= 3.0D-02 step=-3.4D-01 new=-3.0D-01
Restricting overall step due to large component. alpha= 0.93
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
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 Nov 4 19:47:52 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 19:47:54 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5840000090E+02 -0.29641E-02 0.18726E+00
- 10 steepest descent iterations performed
20 -0.5840866065E+02 -0.12577E-03 0.42816E-03
30 -0.5840947911E+02 -0.39174E-04 0.75091E-04
40 -0.5840972035E+02 -0.17026E-04 0.20120E-04
50 -0.5840983353E+02 -0.11707E-04 0.86054E-05
60 -0.5840994271E+02 -0.10842E-04 0.86273E-05
70 -0.5841003728E+02 -0.74840E-05 0.71820E-05
80 -0.5841010192E+02 -0.54421E-05 0.34955E-05
90 -0.5841014731E+02 -0.32976E-05 0.23493E-05
100 -0.5841017082E+02 -0.17263E-05 0.41192E-06
110 -0.5841018248E+02 -0.74378E-06 0.27096E-06
120 -0.5841018687E+02 -0.29563E-06 0.84252E-07
130 -0.5841018896E+02 -0.16283E-06 0.15857E-07
140 -0.5841018983E+02 -0.93214E-07 0.65303E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 20:04:47 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841018983E+02 ( -0.11682E+02/ion)
total orbital energy: -0.1036714166E+02 ( -0.41469E+00/electron)
hartree energy : 0.8520141417E+02 ( 0.34081E+01/electron)
exc-corr energy : -0.1347775982E+02 ( -0.53911E+00/electron)
ion-ion energy : 0.3313978041E+02 ( 0.66280E+01/ion)
kinetic (planewave) : 0.4054037806E+02 ( 0.16216E+01/electron)
V_local (planewave) : -0.2013995154E+03 ( -0.80560E+01/electron)
V_nl (planewave) : -0.2414487290E+01 ( -0.96579E-01/electron)
V_Coul (planewave) : 0.1704028283E+03 ( 0.68161E+01/electron)
V_xc. (planewave) : -0.1749634540E+02 ( -0.69985E+00/electron)
Virial Coefficient : -0.1255723852E+01
orbital energies:
-0.5191130E-01 ( -1.413eV)
-0.1438329E+00 ( -3.914eV) -0.1377331E+00 ( -3.748eV)
-0.1681593E+00 ( -4.576eV) -0.1567868E+00 ( -4.266eV)
-0.1737615E+00 ( -4.728eV) -0.1652958E+00 ( -4.498eV)
-0.1856694E+00 ( -5.052eV) -0.1756126E+00 ( -4.779eV)
-0.2986366E+00 ( -8.126eV) -0.2941992E+00 ( -8.006eV)
-0.3529141E+00 ( -9.603eV) -0.3269738E+00 ( -8.897eV)
-0.3567897E+00 ( -9.709eV) -0.3447118E+00 ( -9.380eV)
-0.3867129E+00 ( -10.523eV) -0.3792442E+00 ( -10.320eV)
-0.4857634E+00 ( -13.218eV) -0.4702678E+00 ( -12.797eV)
-0.8225665E+00 ( -22.383eV) -0.8154440E+00 ( -22.190eV)
-0.8445072E+00 ( -22.980eV) -0.8350335E+00 ( -22.723eV)
-0.1002541E+01 ( -27.281eV) -0.9920736E+00 ( -26.996eV)
Total PSPW energy : -0.5841018983E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5834986270E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75236735614043049
== Center of Charge ==
spin up ( -0.0276, 0.0193, -0.0259 )
spin down ( -0.0182, 0.0135, -0.0174 )
total ( -0.0231, 0.0165, -0.0218 )
ionic ( -0.0291, -0.0028, -0.0080 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1525, -0.4764, 0.3089 ) au
|mu| = 0.5879 au, 1.4942 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199748E+01
main loop : 0.101319E+04
epilogue : 0.712848E+00
total : 0.101590E+04
cputime/step: 0.322672E+01 ( 314 evalulations, 137 linesearches)
Time spent doing total step percent
total time : 0.101590E+04 0.323536E+01 100.0 %
i/o time : 0.127247E+01 0.405245E-02 0.1 %
FFTs : 0.148213E+03 0.472015E+00 14.6 %
dot products : 0.232697E+02 0.741074E-01 2.3 %
geodesic : 0.114620E+03 0.365031E+00 11.3 %
ffm_dgemm : 0.684774E+01 0.218081E-01 0.7 %
fmf_dgemm : 0.103346E+03 0.329127E+00 10.2 %
mmm_dgemm : 0.114770E-01 0.365511E-04 0.0 %
m_diagonalize : 0.214688E-01 0.683719E-04 0.0 %
exchange correlation : 0.325172E+03 0.103558E+01 32.0 %
local pseudopotentials : 0.211141E-01 0.672424E-04 0.0 %
non-local pseudopotentials : 0.729577E+02 0.232349E+00 7.2 %
hartree potentials : 0.806803E+00 0.256944E-02 0.1 %
ion-ion interaction : 0.187312E+00 0.596535E-03 0.0 %
structure factors : 0.163192E+01 0.519720E-02 0.2 %
phase factors : 0.259876E-04 0.827631E-07 0.0 %
masking and packing : 0.508744E+02 0.162020E+00 5.0 %
queue fft : 0.386027E+03 0.122938E+01 38.0 %
queue fft (serial) : 0.166407E+03 0.529958E+00 16.4 %
queue fft (message passing): 0.206965E+03 0.659125E+00 20.4 %
non-local psp FFM : 0.133952E+02 0.426598E-01 1.3 %
non-local psp FMF : 0.567898E+02 0.180859E+00 5.6 %
non-local psp FFM A : 0.222620E+01 0.708981E-02 0.2 %
non-local psp FFM B : 0.103721E+02 0.330323E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 20:04:48 2018 <<<
Line search:
step= 0.93 grad=-2.0D-02 hess= 1.2D-02 energy= -58.410190 mode=downhill
new step= 0.82 predicted energy= -58.410348
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
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 O 8.0000 -1.30695348 0.06636771 -0.00266524
2 N 7.0000 -0.09391846 -0.15514657 -0.27236786
3 O 8.0000 0.57217956 0.47130499 -1.11626874
4 O 8.0000 0.74541483 -0.33566006 1.05465964
5 H 1.0000 0.02597130 -0.46916951 1.65456469
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 120.0415329239
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.0324152198 0.1150949715 -1.4479175041
****************************************************
* *
* 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 Nov 4 20:04:48 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 20:04:50 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5840999501E+02 -0.37631E-04 0.22620E-02
20 -0.5841010338E+02 -0.32125E-05 0.53721E-05
30 -0.5841012218E+02 -0.12794E-05 0.16571E-05
40 -0.5841013217E+02 -0.89363E-06 0.10273E-05
50 -0.5841013995E+02 -0.71522E-06 0.70955E-06
60 -0.5841014683E+02 -0.57857E-06 0.61382E-06
70 -0.5841015053E+02 -0.23432E-06 0.23660E-06
80 -0.5841015182E+02 -0.96763E-07 0.35088E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 20:14:17 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841015182E+02 ( -0.11682E+02/ion)
total orbital energy: -0.1026683374E+02 ( -0.41067E+00/electron)
hartree energy : 0.8538560823E+02 ( 0.34154E+01/electron)
exc-corr energy : -0.1348676849E+02 ( -0.53947E+00/electron)
ion-ion energy : 0.3322094028E+02 ( 0.66442E+01/ion)
kinetic (planewave) : 0.4056154567E+02 ( 0.16225E+01/electron)
V_local (planewave) : -0.2016727601E+03 ( -0.80669E+01/electron)
V_nl (planewave) : -0.2418717385E+01 ( -0.96749E-01/electron)
V_Coul (planewave) : 0.1707712165E+03 ( 0.68308E+01/electron)
V_xc. (planewave) : -0.1750811835E+02 ( -0.70032E+00/electron)
Virial Coefficient : -0.1253117419E+01
orbital energies:
-0.5120934E-01 ( -1.393eV)
-0.1398839E+00 ( -3.806eV) -0.1334740E+00 ( -3.632eV)
-0.1632616E+00 ( -4.443eV) -0.1522208E+00 ( -4.142eV)
-0.1696154E+00 ( -4.616eV) -0.1602780E+00 ( -4.361eV)
-0.1818969E+00 ( -4.950eV) -0.1716526E+00 ( -4.671eV)
-0.2944099E+00 ( -8.011eV) -0.2899116E+00 ( -7.889eV)
-0.3489127E+00 ( -9.494eV) -0.3225225E+00 ( -8.776eV)
-0.3528361E+00 ( -9.601eV) -0.3403949E+00 ( -9.263eV)
-0.3833689E+00 ( -10.432eV) -0.3756452E+00 ( -10.222eV)
-0.4819237E+00 ( -13.114eV) -0.4660630E+00 ( -12.682eV)
-0.8182726E+00 ( -22.267eV) -0.8110177E+00 ( -22.069eV)
-0.8403076E+00 ( -22.866eV) -0.8304596E+00 ( -22.598eV)
-0.9989692E+00 ( -27.184eV) -0.9883260E+00 ( -26.894eV)
Total PSPW energy : -0.5841015182E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5834982469E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75236460960378260
== Center of Charge ==
spin up ( -0.0285, 0.0187, -0.0277 )
spin down ( -0.0187, 0.0139, -0.0156 )
total ( -0.0238, 0.0164, -0.0219 )
ionic ( -0.0299, -0.0026, -0.0073 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.1558, -0.4680, 0.3265 ) au
|mu| = 0.5916 au, 1.5035 Debye
Translation force removed: ( 0.00127 -0.00019 -0.00012)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.009342 0.000094 0.002201 )
2 N ( -0.007453 -0.000220 -0.014442 )
3 O ( 0.001614 0.002678 -0.006068 )
4 O ( 0.015024 -0.002500 0.016157 )
5 H ( -0.006162 -0.000630 0.002833 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.306968E-01
|F|/nion = 0.613937E-02
max|Fatom|= 0.222035E-01 ( 1.142eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199783E+01
main loop : 0.566966E+03
epilogue : 0.706447E+00
total : 0.569671E+03
cputime/step: 0.320320E+01 ( 177 evalulations, 79 linesearches)
Time spent doing total step percent
total time : 0.569672E+03 0.321849E+01 100.0 %
i/o time : 0.126632E+01 0.715433E-02 0.2 %
FFTs : 0.835944E+02 0.472285E+00 14.7 %
dot products : 0.927773E+01 0.524165E-01 1.6 %
geodesic : 0.602754E+02 0.340539E+00 10.6 %
ffm_dgemm : 0.369748E+01 0.208897E-01 0.6 %
fmf_dgemm : 0.594959E+02 0.336135E+00 10.4 %
mmm_dgemm : 0.624061E-02 0.352577E-04 0.0 %
m_diagonalize : 0.124685E-01 0.704436E-04 0.0 %
exchange correlation : 0.183359E+03 0.103593E+01 32.2 %
local pseudopotentials : 0.464661E-01 0.262520E-03 0.0 %
non-local pseudopotentials : 0.414267E+02 0.234049E+00 7.3 %
hartree potentials : 0.464912E+00 0.262662E-02 0.1 %
ion-ion interaction : 0.138459E+00 0.782255E-03 0.0 %
structure factors : 0.943601E+00 0.533108E-02 0.2 %
phase factors : 0.271797E-04 0.153558E-06 0.0 %
masking and packing : 0.287806E+02 0.162602E+00 5.1 %
queue fft : 0.217572E+03 0.122922E+01 38.2 %
queue fft (serial) : 0.937391E+02 0.529599E+00 16.5 %
queue fft (message passing): 0.116684E+03 0.659233E+00 20.5 %
non-local psp FFM : 0.755805E+01 0.427009E-01 1.3 %
non-local psp FMF : 0.320018E+02 0.180801E+00 5.6 %
non-local psp FFM A : 0.125936E+01 0.711502E-02 0.2 %
non-local psp FFM B : 0.585085E+01 0.330557E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 20:14:18 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -58.41015182 -8.2D-03 0.02199 0.00801 0.06426 0.15276 6313.2
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 1.26224 -0.00827
2 Stretch 2 3 1.24431 -0.00719
3 Stretch 2 4 1.58053 -0.02199
4 Stretch 4 5 0.94621 -0.00559
5 Bend 1 2 3 124.82049 -0.00011
6 Bend 1 2 4 110.54772 0.00035
7 Bend 2 4 5 98.31750 0.00111
8 Bend 3 2 4 110.03867 -0.00192
9 Torsion 1 2 4 5 15.65035 0.00092
10 Torsion 3 2 4 5 157.44630 -0.00093
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
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 Nov 4 20:14:18 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 20:14:20 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841069651E+02 -0.49148E-03 0.44101E-01
20 -0.5841230899E+02 -0.55154E-04 0.10337E-03
30 -0.5841257428E+02 -0.14420E-04 0.30485E-04
40 -0.5841270182E+02 -0.11733E-04 0.10658E-04
50 -0.5841278914E+02 -0.67379E-05 0.37047E-05
60 -0.5841285400E+02 -0.62275E-05 0.28600E-05
70 -0.5841289462E+02 -0.21788E-05 0.21441E-05
80 -0.5841290441E+02 -0.42590E-06 0.21825E-06
90 -0.5841290661E+02 -0.11706E-06 0.33936E-07
100 -0.5841290680E+02 -0.92068E-07 0.51310E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 20:25:33 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841290680E+02 ( -0.11683E+02/ion)
total orbital energy: -0.1001038767E+02 ( -0.40042E+00/electron)
hartree energy : 0.8464252639E+02 ( 0.33857E+01/electron)
exc-corr energy : -0.1347104935E+02 ( -0.53884E+00/electron)
ion-ion energy : 0.3222456452E+02 ( 0.64449E+01/ion)
kinetic (planewave) : 0.4044815610E+02 ( 0.16179E+01/electron)
V_local (planewave) : -0.1998772929E+03 ( -0.79951E+01/electron)
V_nl (planewave) : -0.2379811600E+01 ( -0.95192E-01/electron)
V_Coul (planewave) : 0.1692850528E+03 ( 0.67714E+01/electron)
V_xc. (planewave) : -0.1748649208E+02 ( -0.69946E+00/electron)
Virial Coefficient : -0.1247486873E+01
orbital energies:
-0.5489664E-01 ( -1.494eV)
-0.1375228E+00 ( -3.742eV) -0.1301221E+00 ( -3.541eV)
-0.1521679E+00 ( -4.141eV) -0.1473171E+00 ( -4.009eV)
-0.1657453E+00 ( -4.510eV) -0.1506854E+00 ( -4.100eV)
-0.1709492E+00 ( -4.652eV) -0.1585252E+00 ( -4.314eV)
-0.2862640E+00 ( -7.790eV) -0.2813027E+00 ( -7.655eV)
-0.3416588E+00 ( -9.297eV) -0.3108292E+00 ( -8.458eV)
-0.3435215E+00 ( -9.348eV) -0.3339240E+00 ( -9.087eV)
-0.3665741E+00 ( -9.975eV) -0.3585849E+00 ( -9.758eV)
-0.4702463E+00 ( -12.796eV) -0.4525833E+00 ( -12.316eV)
-0.7967635E+00 ( -21.681eV) -0.7881239E+00 ( -21.446eV)
-0.8315193E+00 ( -22.627eV) -0.8207363E+00 ( -22.334eV)
-0.9853985E+00 ( -26.814eV) -0.9744256E+00 ( -26.516eV)
Total PSPW energy : -0.5841290680E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835257967E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75270882933788918
== Center of Charge ==
spin up ( -0.0174, 0.0104, -0.0284 )
spin down ( -0.0103, 0.0131, -0.0097 )
total ( -0.0140, 0.0117, -0.0194 )
ionic ( -0.0238, -0.0026, -0.0068 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2491, -0.3520, 0.2777 ) au
|mu| = 0.5129 au, 1.3035 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199813E+01
main loop : 0.673220E+03
epilogue : 0.706439E+00
total : 0.675924E+03
cputime/step: 0.322115E+01 ( 209 evalulations, 92 linesearches)
Time spent doing total step percent
total time : 0.675926E+03 0.323409E+01 100.0 %
i/o time : 0.126568E+01 0.605589E-02 0.2 %
FFTs : 0.987033E+02 0.472264E+00 14.6 %
dot products : 0.145729E+02 0.697270E-01 2.2 %
geodesic : 0.758743E+02 0.363035E+00 11.2 %
ffm_dgemm : 0.430821E+01 0.206135E-01 0.6 %
fmf_dgemm : 0.694339E+02 0.332219E+00 10.3 %
mmm_dgemm : 0.738311E-02 0.353259E-04 0.0 %
m_diagonalize : 0.144479E-01 0.691285E-04 0.0 %
exchange correlation : 0.216207E+03 0.103448E+01 32.0 %
local pseudopotentials : 0.211980E-01 0.101426E-03 0.0 %
non-local pseudopotentials : 0.485484E+02 0.232289E+00 7.2 %
hartree potentials : 0.545453E+00 0.260982E-02 0.1 %
ion-ion interaction : 0.133834E+00 0.640355E-03 0.0 %
structure factors : 0.108637E+01 0.519794E-02 0.2 %
phase factors : 0.269403E-04 0.128901E-06 0.0 %
masking and packing : 0.339331E+02 0.162359E+00 5.0 %
queue fft : 0.256876E+03 0.122907E+01 38.0 %
queue fft (serial) : 0.110672E+03 0.529533E+00 16.4 %
queue fft (message passing): 0.137751E+03 0.659095E+00 20.4 %
non-local psp FFM : 0.892003E+01 0.426796E-01 1.3 %
non-local psp FMF : 0.377935E+02 0.180830E+00 5.6 %
non-local psp FFM A : 0.148747E+01 0.711708E-02 0.2 %
non-local psp FFM B : 0.690415E+01 0.330342E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 20:25:34 2018 <<<
Line search:
step= 1.00 grad=-3.3D-03 hess= 5.0D-04 energy= -58.412907 mode=downhill
new step= 3.24 predicted energy= -58.415423
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
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 O 8.0000 -1.29931537 0.08226688 0.01031669
2 N 7.0000 -0.10529958 -0.18812944 -0.35002279
3 O 8.0000 0.54021191 0.51742569 -1.18920773
4 O 8.0000 0.82533060 -0.37259061 1.18870848
5 H 1.0000 -0.01823381 -0.46127596 1.65812784
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 114.5287559850
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4261592682 0.0730070442 -1.3483046096
****************************************************
* *
* 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 Nov 4 20:25:34 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 20:25:36 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5840592196E+02 -0.23336E-02 0.21075E+00
- 10 steepest descent iterations performed
20 -0.5841321574E+02 -0.14056E-03 0.46107E-03
30 -0.5841393846E+02 -0.32556E-04 0.82657E-04
40 -0.5841414848E+02 -0.15531E-04 0.18851E-04
50 -0.5841422408E+02 -0.38452E-05 0.52862E-05
60 -0.5841424154E+02 -0.87404E-06 0.47374E-06
70 -0.5841424794E+02 -0.41964E-06 0.18200E-06
80 -0.5841425022E+02 -0.11290E-06 0.72829E-07
90 -0.5841425041E+02 -0.87298E-07 0.19900E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 20:35:55 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841425041E+02 ( -0.11683E+02/ion)
total orbital energy: -0.9889861683E+01 ( -0.39559E+00/electron)
hartree energy : 0.8274481430E+02 ( 0.33098E+01/electron)
exc-corr energy : -0.1341392292E+02 ( -0.53656E+00/electron)
ion-ion energy : 0.3022459260E+02 ( 0.60449E+01/ion)
kinetic (planewave) : 0.4018510141E+02 ( 0.16074E+01/electron)
V_local (planewave) : -0.1958585558E+03 ( -0.78343E+01/electron)
V_nl (planewave) : -0.2296279950E+01 ( -0.91851E-01/electron)
V_Coul (planewave) : 0.1654896286E+03 ( 0.66196E+01/electron)
V_xc. (planewave) : -0.1740975589E+02 ( -0.69639E+00/electron)
Virial Coefficient : -0.1246107670E+01
orbital energies:
-0.7770104E-01 ( -2.114eV)
-0.1384120E+00 ( -3.766eV) -0.1329713E+00 ( -3.618eV)
-0.1463775E+00 ( -3.983eV) -0.1380058E+00 ( -3.755eV)
-0.1649999E+00 ( -4.490eV) -0.1467722E+00 ( -3.994eV)
-0.1732565E+00 ( -4.715eV) -0.1604447E+00 ( -4.366eV)
-0.2789774E+00 ( -7.591eV) -0.2733247E+00 ( -7.438eV)
-0.3371006E+00 ( -9.173eV) -0.3079862E+00 ( -8.381eV)
-0.3449628E+00 ( -9.387eV) -0.3362628E+00 ( -9.150eV)
-0.3491656E+00 ( -9.501eV) -0.3394418E+00 ( -9.237eV)
-0.4712493E+00 ( -12.823eV) -0.4536896E+00 ( -12.346eV)
-0.7686660E+00 ( -20.917eV) -0.7560108E+00 ( -20.572eV)
-0.8303388E+00 ( -22.595eV) -0.8192749E+00 ( -22.294eV)
-0.9773679E+00 ( -26.596eV) -0.9671014E+00 ( -26.316eV)
Total PSPW energy : -0.5841425041E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835392328E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75494303436063603
== Center of Charge ==
spin up ( 0.0077, -0.0016, -0.0100 )
spin down ( 0.0040, 0.0108, -0.0001 )
total ( 0.0059, 0.0044, -0.0053 )
ionic ( -0.0116, -0.0031, -0.0026 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.4391, -0.1815, 0.0270 ) au
|mu| = 0.4760 au, 1.2097 Debye
Translation force removed: ( -0.00265 -0.00094 0.00162)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.017834 -0.006154 -0.012238 )
2 N ( -0.002701 0.031360 -0.014732 )
3 O ( -0.011963 -0.019046 0.017466 )
4 O ( -0.005632 -0.002476 0.008483 )
5 H ( 0.016991 0.001767 -0.006509 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.544832E-01
|F|/nion = 0.108966E-01
max|Fatom|= 0.347535E-01 ( 1.787eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199808E+01
main loop : 0.620002E+03
epilogue : 0.710813E+00
total : 0.622711E+03
cputime/step: 0.319589E+01 ( 194 evalulations, 82 linesearches)
Time spent doing total step percent
total time : 0.622713E+03 0.320986E+01 100.0 %
i/o time : 0.127124E+01 0.655279E-02 0.2 %
FFTs : 0.916172E+02 0.472253E+00 14.7 %
dot products : 0.117183E+02 0.604036E-01 1.9 %
geodesic : 0.648551E+02 0.334304E+00 10.4 %
ffm_dgemm : 0.427296E+01 0.220256E-01 0.7 %
fmf_dgemm : 0.620457E+02 0.319823E+00 10.0 %
mmm_dgemm : 0.697666E-02 0.359622E-04 0.0 %
m_diagonalize : 0.129456E-01 0.667299E-04 0.0 %
exchange correlation : 0.200659E+03 0.103432E+01 32.2 %
local pseudopotentials : 0.463440E-01 0.238887E-03 0.0 %
non-local pseudopotentials : 0.453806E+02 0.233921E+00 7.3 %
hartree potentials : 0.492701E+00 0.253970E-02 0.1 %
ion-ion interaction : 0.152216E+00 0.784620E-03 0.0 %
structure factors : 0.103102E+01 0.531452E-02 0.2 %
phase factors : 0.281334E-04 0.145017E-06 0.0 %
masking and packing : 0.315260E+02 0.162505E+00 5.1 %
queue fft : 0.238449E+03 0.122912E+01 38.3 %
queue fft (serial) : 0.102729E+03 0.529531E+00 16.5 %
queue fft (message passing): 0.127883E+03 0.659188E+00 20.5 %
non-local psp FFM : 0.828641E+01 0.427135E-01 1.3 %
non-local psp FMF : 0.350771E+02 0.180810E+00 5.6 %
non-local psp FFM A : 0.138120E+01 0.711961E-02 0.2 %
non-local psp FFM B : 0.641318E+01 0.330576E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 20:35:57 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -58.41425041 -4.1D-03 0.03130 0.01297 0.10284 0.25042 7611.8
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 1.27618 0.01836
2 Stretch 2 3 1.27229 0.03130
3 Stretch 2 4 1.80770 -0.00738
4 Stretch 4 5 0.96944 0.01484
5 Bend 1 2 3 122.91792 -0.00042
6 Bend 1 2 4 105.24481 -0.00735
7 Bend 2 4 5 88.48355 -0.00252
8 Bend 3 2 4 110.90599 -0.00121
9 Torsion 1 2 4 5 16.55101 0.00353
10 Torsion 3 2 4 5 151.54678 -0.00393
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
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 Nov 4 20:35:57 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 20:35:59 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841524988E+02 -0.53657E-03 0.46852E-01
20 -0.5841683968E+02 -0.53467E-04 0.92930E-04
30 -0.5841710383E+02 -0.12384E-04 0.32535E-04
40 -0.5841717534E+02 -0.41293E-05 0.10371E-04
50 -0.5841719480E+02 -0.77648E-06 0.23743E-05
60 -0.5841719814E+02 -0.14426E-06 0.22429E-06
70 -0.5841719846E+02 -0.97508E-07 0.53154E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 20:43:32 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841719846E+02 ( -0.11683E+02/ion)
total orbital energy: -0.9984313942E+01 ( -0.39937E+00/electron)
hartree energy : 0.8273744651E+02 ( 0.33095E+01/electron)
exc-corr energy : -0.1344241531E+02 ( -0.53770E+00/electron)
ion-ion energy : 0.3030000506E+02 ( 0.60600E+01/ion)
kinetic (planewave) : 0.4033302162E+02 ( 0.16133E+01/electron)
V_local (planewave) : -0.1960017733E+03 ( -0.78401E+01/electron)
V_nl (planewave) : -0.2343483013E+01 ( -0.93739E-01/electron)
V_Coul (planewave) : 0.1654748930E+03 ( 0.66190E+01/electron)
V_xc. (planewave) : -0.1744697224E+02 ( -0.69788E+00/electron)
Virial Coefficient : -0.1247546887E+01
orbital energies:
-0.7400815E-01 ( -2.014eV)
-0.1340369E+00 ( -3.647eV) -0.1281357E+00 ( -3.487eV)
-0.1517177E+00 ( -4.128eV) -0.1418662E+00 ( -3.860eV)
-0.1644529E+00 ( -4.475eV) -0.1452034E+00 ( -3.951eV)
-0.1790586E+00 ( -4.872eV) -0.1680655E+00 ( -4.573eV)
-0.2748967E+00 ( -7.480eV) -0.2687955E+00 ( -7.314eV)
-0.3470261E+00 ( -9.443eV) -0.3179394E+00 ( -8.652eV)
-0.3503576E+00 ( -9.534eV) -0.3426333E+00 ( -9.324eV)
-0.3547923E+00 ( -9.654eV) -0.3452744E+00 ( -9.395eV)
-0.4687251E+00 ( -12.755eV) -0.4517828E+00 ( -12.294eV)
-0.7648374E+00 ( -20.812eV) -0.7510067E+00 ( -20.436eV)
-0.8447815E+00 ( -22.988eV) -0.8344335E+00 ( -22.706eV)
-0.9951844E+00 ( -27.081eV) -0.9853022E+00 ( -26.812eV)
Total PSPW energy : -0.5841719846E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835687133E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75542494169371643
== Center of Charge ==
spin up ( 0.0045, -0.0062, -0.0042 )
spin down ( -0.0032, 0.0087, -0.0022 )
total ( 0.0008, 0.0009, -0.0032 )
ionic ( -0.0192, -0.0045, -0.0061 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5039, -0.1307, -0.1125 ) au
|mu| = 0.5326 au, 1.3537 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199914E+01
main loop : 0.453144E+03
epilogue : 0.707329E+00
total : 0.455850E+03
cputime/step: 0.321379E+01 ( 141 evalulations, 63 linesearches)
Time spent doing total step percent
total time : 0.455852E+03 0.323299E+01 100.0 %
i/o time : 0.126805E+01 0.899324E-02 0.3 %
FFTs : 0.666258E+02 0.472524E+00 14.6 %
dot products : 0.849640E+01 0.602581E-01 1.9 %
geodesic : 0.497291E+02 0.352689E+00 10.9 %
ffm_dgemm : 0.295342E+01 0.209462E-01 0.6 %
fmf_dgemm : 0.473462E+02 0.335788E+00 10.4 %
mmm_dgemm : 0.488567E-02 0.346502E-04 0.0 %
m_diagonalize : 0.101990E-01 0.723335E-04 0.0 %
exchange correlation : 0.145916E+03 0.103486E+01 32.0 %
local pseudopotentials : 0.212312E-01 0.150576E-03 0.0 %
non-local pseudopotentials : 0.327683E+02 0.232399E+00 7.2 %
hartree potentials : 0.370904E+00 0.263053E-02 0.1 %
ion-ion interaction : 0.937116E-01 0.664621E-03 0.0 %
structure factors : 0.743936E+00 0.527614E-02 0.2 %
phase factors : 0.271797E-04 0.192764E-06 0.0 %
masking and packing : 0.229650E+02 0.162873E+00 5.0 %
queue fft : 0.173369E+03 0.122957E+01 38.0 %
queue fft (serial) : 0.747411E+02 0.530079E+00 16.4 %
queue fft (message passing): 0.929472E+02 0.659200E+00 20.4 %
non-local psp FFM : 0.601213E+01 0.426392E-01 1.3 %
non-local psp FMF : 0.255086E+02 0.180912E+00 5.6 %
non-local psp FFM A : 0.993637E+00 0.704707E-02 0.2 %
non-local psp FFM B : 0.465973E+01 0.330477E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 20:43:32 2018 <<<
Line search:
step= 1.00 grad=-4.0D-03 hess= 1.0D-03 energy= -58.417198 mode=downhill
new step= 1.93 predicted energy= -58.418096
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
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 O 8.0000 -1.31744654 0.08635640 -0.06604627
2 N 7.0000 -0.13252143 -0.14329707 -0.36119330
3 O 8.0000 0.51098777 0.49767378 -1.17718171
4 O 8.0000 0.85694126 -0.39967664 1.24463372
5 H 1.0000 0.02473269 -0.46335991 1.67771007
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 114.8766747018
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9430817825 0.0158528465 -1.5862306318
****************************************************
* *
* 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 Nov 4 20:43:32 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 20:43:34 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841620126E+02 -0.46340E-03 0.40814E-01
20 -0.5841755734E+02 -0.45565E-04 0.75062E-04
30 -0.5841779879E+02 -0.12542E-04 0.31229E-04
40 -0.5841787393E+02 -0.43519E-05 0.12022E-04
50 -0.5841789396E+02 -0.79474E-06 0.24564E-05
60 -0.5841789748E+02 -0.16279E-06 0.24511E-06
70 -0.5841789805E+02 -0.90164E-07 0.14829E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 20:51:23 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841789805E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1008422040E+02 ( -0.40337E+00/electron)
hartree energy : 0.8276449232E+02 ( 0.33106E+01/electron)
exc-corr energy : -0.1347174548E+02 ( -0.53887E+00/electron)
ion-ion energy : 0.3041726482E+02 ( 0.60835E+01/ion)
kinetic (planewave) : 0.4048719114E+02 ( 0.16195E+01/electron)
V_local (planewave) : -0.1962237774E+03 ( -0.78490E+01/electron)
V_nl (planewave) : -0.2391323459E+01 ( -0.95653E-01/electron)
V_Coul (planewave) : 0.1655289846E+03 ( 0.66212E+01/electron)
V_xc. (planewave) : -0.1748529532E+02 ( -0.69941E+00/electron)
Virial Coefficient : -0.1249071870E+01
orbital energies:
-0.7083261E-01 ( -1.927eV)
-0.1297046E+00 ( -3.529eV) -0.1232192E+00 ( -3.353eV)
-0.1566067E+00 ( -4.262eV) -0.1396282E+00 ( -3.800eV)
-0.1635778E+00 ( -4.451eV) -0.1489717E+00 ( -4.054eV)
-0.1847292E+00 ( -5.027eV) -0.1754146E+00 ( -4.773eV)
-0.2709287E+00 ( -7.372eV) -0.2643004E+00 ( -7.192eV)
-0.3556673E+00 ( -9.678eV) -0.3279250E+00 ( -8.923eV)
-0.3586869E+00 ( -9.760eV) -0.3503970E+00 ( -9.535eV)
-0.3605942E+00 ( -9.812eV) -0.3518178E+00 ( -9.574eV)
-0.4669361E+00 ( -12.706eV) -0.4507020E+00 ( -12.264eV)
-0.7616636E+00 ( -20.726eV) -0.7466078E+00 ( -20.316eV)
-0.8589788E+00 ( -23.374eV) -0.8492515E+00 ( -23.109eV)
-0.1013267E+01 ( -27.573eV) -0.1003812E+01 ( -27.315eV)
Total PSPW energy : -0.5841789805E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835757092E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75590518066210244
== Center of Charge ==
spin up ( 0.0016, -0.0103, 0.0015 )
spin down ( -0.0102, 0.0066, -0.0047 )
total ( -0.0041, -0.0022, -0.0015 )
ionic ( -0.0264, -0.0058, -0.0094 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5603, -0.0839, -0.2393 ) au
|mu| = 0.6150 au, 1.5630 Debye
Translation force removed: ( 0.00147 0.00054 -0.00129)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.009680 0.001244 0.002847 )
2 N ( -0.003257 -0.007697 0.001093 )
3 O ( 0.005591 0.006056 -0.007753 )
4 O ( 0.007904 -0.000264 0.002907 )
5 H ( -0.007699 -0.002379 0.008337 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.225362E-01
|F|/nion = 0.450723E-02
max|Fatom|= 0.115948E-01 ( 0.596eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199813E+01
main loop : 0.468910E+03
epilogue : 0.703718E+00
total : 0.471611E+03
cputime/step: 0.321171E+01 ( 146 evalulations, 65 linesearches)
Time spent doing total step percent
total time : 0.471613E+03 0.323023E+01 100.0 %
i/o time : 0.126416E+01 0.865866E-02 0.3 %
FFTs : 0.690096E+02 0.472669E+00 14.6 %
dot products : 0.867008E+01 0.593841E-01 1.8 %
geodesic : 0.509778E+02 0.349163E+00 10.8 %
ffm_dgemm : 0.304548E+01 0.208595E-01 0.6 %
fmf_dgemm : 0.489204E+02 0.335072E+00 10.4 %
mmm_dgemm : 0.522327E-02 0.357759E-04 0.0 %
m_diagonalize : 0.104510E-01 0.715825E-04 0.0 %
exchange correlation : 0.151052E+03 0.103460E+01 32.0 %
local pseudopotentials : 0.464559E-01 0.318191E-03 0.0 %
non-local pseudopotentials : 0.342282E+02 0.234440E+00 7.3 %
hartree potentials : 0.383710E+00 0.262815E-02 0.1 %
ion-ion interaction : 0.125112E+00 0.856930E-03 0.0 %
structure factors : 0.787078E+00 0.539094E-02 0.2 %
phase factors : 0.269403E-04 0.184523E-06 0.0 %
masking and packing : 0.237869E+02 0.162924E+00 5.0 %
queue fft : 0.179506E+03 0.122950E+01 38.1 %
queue fft (serial) : 0.773543E+02 0.529824E+00 16.4 %
queue fft (message passing): 0.962608E+02 0.659320E+00 20.4 %
non-local psp FFM : 0.622491E+01 0.426364E-01 1.3 %
non-local psp FMF : 0.264049E+02 0.180855E+00 5.6 %
non-local psp FFM A : 0.103816E+01 0.711069E-02 0.2 %
non-local psp FFM B : 0.481702E+01 0.329933E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 20:51:24 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -58.41789805 -3.6D-03 0.01334 0.00645 0.06465 0.14448 8539.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.24254 -0.00861
2 Stretch 2 3 1.22098 -0.01334
3 Stretch 2 4 1.90354 -0.00880
4 Stretch 4 5 0.94031 -0.00869
5 Bend 1 2 3 124.35555 0.00026
6 Bend 1 2 4 108.67555 -0.00051
7 Bend 2 4 5 86.42319 -0.00318
8 Bend 3 2 4 111.13290 -0.00028
9 Torsion 1 2 4 5 13.09686 -0.00015
10 Torsion 3 2 4 5 153.38713 -0.00057
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
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 Nov 4 20:51:24 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 20:51:26 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841730357E+02 -0.53728E-03 0.55420E-01
20 -0.5841862514E+02 -0.37143E-04 0.75701E-04
30 -0.5841880745E+02 -0.88425E-05 0.13971E-04
40 -0.5841886017E+02 -0.34436E-05 0.56833E-05
50 -0.5841888022E+02 -0.93209E-06 0.30012E-05
60 -0.5841888379E+02 -0.12305E-06 0.32369E-06
70 -0.5841888398E+02 -0.84127E-07 0.11835E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 20:58:57 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841888398E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1009406036E+02 ( -0.40376E+00/electron)
hartree energy : 0.8192754083E+02 ( 0.32771E+01/electron)
exc-corr energy : -0.1345477292E+02 ( -0.53819E+00/electron)
ion-ion energy : 0.2959518775E+02 ( 0.59190E+01/ion)
kinetic (planewave) : 0.4041968324E+02 ( 0.16168E+01/electron)
V_local (planewave) : -0.1945349409E+03 ( -0.77814E+01/electron)
V_nl (planewave) : -0.2371581940E+01 ( -0.94863E-01/electron)
V_Coul (planewave) : 0.1638550817E+03 ( 0.65542E+01/electron)
V_xc. (planewave) : -0.1746230238E+02 ( -0.69849E+00/electron)
Virial Coefficient : -0.1249731308E+01
orbital energies:
-0.7921047E-01 ( -2.155eV)
-0.1258014E+00 ( -3.423eV) -0.1186409E+00 ( -3.228eV)
-0.1597560E+00 ( -4.347eV) -0.1349055E+00 ( -3.671eV)
-0.1630932E+00 ( -4.438eV) -0.1525676E+00 ( -4.152eV)
-0.1884941E+00 ( -5.129eV) -0.1805409E+00 ( -4.913eV)
-0.2666294E+00 ( -7.255eV) -0.2593198E+00 ( -7.057eV)
-0.3550352E+00 ( -9.661eV) -0.3296999E+00 ( -8.972eV)
-0.3599104E+00 ( -9.794eV) -0.3515653E+00 ( -9.567eV)
-0.3637563E+00 ( -9.898eV) -0.3546521E+00 ( -9.651eV)
-0.4696298E+00 ( -12.779eV) -0.4541747E+00 ( -12.359eV)
-0.7542466E+00 ( -20.524eV) -0.7370980E+00 ( -20.058eV)
-0.8615454E+00 ( -23.444eV) -0.8520854E+00 ( -23.187eV)
-0.1015358E+01 ( -27.630eV) -0.1006344E+01 ( -27.384eV)
Total PSPW energy : -0.5841888398E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835855685E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75740398727218405
== Center of Charge ==
spin up ( 0.0050, -0.0120, -0.0001 )
spin down ( -0.0132, 0.0082, -0.0155 )
total ( -0.0037, -0.0023, -0.0075 )
ionic ( -0.0289, -0.0039, -0.0191 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6318, -0.0316, -0.3307 ) au
|mu| = 0.7138 au, 1.8142 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199857E+01
main loop : 0.451472E+03
epilogue : 0.708460E+00
total : 0.454179E+03
cputime/step: 0.320193E+01 ( 141 evalulations, 62 linesearches)
Time spent doing total step percent
total time : 0.454181E+03 0.322114E+01 100.0 %
i/o time : 0.126983E+01 0.900592E-02 0.3 %
FFTs : 0.666766E+02 0.472883E+00 14.7 %
dot products : 0.788271E+01 0.559057E-01 1.7 %
geodesic : 0.483043E+02 0.342584E+00 10.6 %
ffm_dgemm : 0.290500E+01 0.206028E-01 0.6 %
fmf_dgemm : 0.467736E+02 0.331727E+00 10.3 %
mmm_dgemm : 0.490260E-02 0.347702E-04 0.0 %
m_diagonalize : 0.973125E-02 0.690160E-04 0.0 %
exchange correlation : 0.145896E+03 0.103473E+01 32.1 %
local pseudopotentials : 0.215130E-01 0.152574E-03 0.0 %
non-local pseudopotentials : 0.327741E+02 0.232441E+00 7.2 %
hartree potentials : 0.369318E+00 0.261927E-02 0.1 %
ion-ion interaction : 0.936890E-01 0.664461E-03 0.0 %
structure factors : 0.743300E+00 0.527163E-02 0.2 %
phase factors : 0.288476E-04 0.204593E-06 0.0 %
masking and packing : 0.229558E+02 0.162807E+00 5.1 %
queue fft : 0.173349E+03 0.122942E+01 38.2 %
queue fft (serial) : 0.747363E+02 0.530044E+00 16.5 %
queue fft (message passing): 0.929324E+02 0.659095E+00 20.5 %
non-local psp FFM : 0.601939E+01 0.426907E-01 1.3 %
non-local psp FMF : 0.255082E+02 0.180909E+00 5.6 %
non-local psp FFM A : 0.998421E+00 0.708100E-02 0.2 %
non-local psp FFM B : 0.466315E+01 0.330720E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 20:58:58 2018 <<<
Line search:
step= 1.00 grad=-1.4D-03 hess= 3.9D-04 energy= -58.418884 mode=downhill
new step= 1.78 predicted energy= -58.419117
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
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 O 8.0000 -1.33466293 0.10087497 -0.10916962
2 N 7.0000 -0.15484671 -0.14252538 -0.40866460
3 O 8.0000 0.49258775 0.51672304 -1.21476125
4 O 8.0000 0.89912147 -0.42521237 1.31998703
5 H 1.0000 0.04049418 -0.47216369 1.73053094
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 112.2978017456
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.1093873259 0.1308516570 -2.1952417742
****************************************************
* *
* 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 Nov 4 20:58:58 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 20:59:00 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841833434E+02 -0.32507E-03 0.33363E-01
20 -0.5841909873E+02 -0.19579E-04 0.40809E-04
30 -0.5841919477E+02 -0.47804E-05 0.58779E-05
40 -0.5841922311E+02 -0.18225E-05 0.26874E-05
50 -0.5841923412E+02 -0.54929E-06 0.16014E-05
60 -0.5841923624E+02 -0.69368E-07 0.23194E-06
70 -0.5841923630E+02 -0.55632E-07 0.27670E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:06:24 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841923630E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1010659970E+02 ( -0.40426E+00/electron)
hartree energy : 0.8130677644E+02 ( 0.32523E+01/electron)
exc-corr energy : -0.1344298960E+02 ( -0.53772E+00/electron)
ion-ion energy : 0.2899083082E+02 ( 0.57982E+01/ion)
kinetic (planewave) : 0.4037417159E+02 ( 0.16150E+01/electron)
V_local (planewave) : -0.1932897383E+03 ( -0.77316E+01/electron)
V_nl (planewave) : -0.2358287297E+01 ( -0.94331E-01/electron)
V_Coul (planewave) : 0.1626135529E+03 ( 0.65045E+01/electron)
V_xc. (planewave) : -0.1744629863E+02 ( -0.69785E+00/electron)
Virial Coefficient : -0.1250323395E+01
orbital energies:
-0.8532275E-01 ( -2.322eV)
-0.1237558E+00 ( -3.368eV) -0.1161047E+00 ( -3.159eV)
-0.1603508E+00 ( -4.363eV) -0.1316136E+00 ( -3.581eV)
-0.1644729E+00 ( -4.476eV) -0.1550784E+00 ( -4.220eV)
-0.1910829E+00 ( -5.200eV) -0.1840278E+00 ( -5.008eV)
-0.2641170E+00 ( -7.187eV) -0.2563158E+00 ( -6.975eV)
-0.3547471E+00 ( -9.653eV) -0.3310333E+00 ( -9.008eV)
-0.3609951E+00 ( -9.823eV) -0.3525579E+00 ( -9.594eV)
-0.3659995E+00 ( -9.959eV) -0.3570172E+00 ( -9.715eV)
-0.4716594E+00 ( -12.835eV) -0.4567979E+00 ( -12.430eV)
-0.7499877E+00 ( -20.408eV) -0.7313056E+00 ( -19.900eV)
-0.8632234E+00 ( -23.490eV) -0.8539868E+00 ( -23.238eV)
-0.1016867E+01 ( -27.671eV) -0.1008179E+01 ( -27.434eV)
Total PSPW energy : -0.5841923630E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835890917E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75847370279242909
== Center of Charge ==
spin up ( 0.0073, -0.0130, -0.0017 )
spin down ( -0.0158, 0.0095, -0.0243 )
total ( -0.0038, -0.0022, -0.0125 )
ionic ( -0.0308, -0.0024, -0.0265 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6793, 0.0011, -0.3907 ) au
|mu| = 0.7836 au, 1.9917 Debye
Translation force removed: ( -0.00070 -0.00005 -0.00011)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.002299 -0.001065 -0.000100 )
2 N ( 0.001055 0.002728 0.002607 )
3 O ( 0.002315 0.000383 -0.004514 )
4 O ( -0.001310 -0.001606 0.002227 )
5 H ( 0.002961 -0.000804 0.000835 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.818693E-02
|F|/nion = 0.163739E-02
max|Fatom|= 0.508747E-02 ( 0.262eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199943E+01
main loop : 0.444659E+03
epilogue : 0.686234E+00
total : 0.447345E+03
cputime/step: 0.319899E+01 ( 139 evalulations, 61 linesearches)
Time spent doing total step percent
total time : 0.447346E+03 0.321832E+01 100.0 %
i/o time : 0.124632E+01 0.896634E-02 0.3 %
FFTs : 0.657602E+02 0.473095E+00 14.7 %
dot products : 0.743914E+01 0.535190E-01 1.7 %
geodesic : 0.468165E+02 0.336809E+00 10.5 %
ffm_dgemm : 0.285924E+01 0.205701E-01 0.6 %
fmf_dgemm : 0.460208E+02 0.331085E+00 10.3 %
mmm_dgemm : 0.491905E-02 0.353889E-04 0.0 %
m_diagonalize : 0.957365E-02 0.688752E-04 0.0 %
exchange correlation : 0.143846E+03 0.103486E+01 32.2 %
local pseudopotentials : 0.464473E-01 0.334153E-03 0.0 %
non-local pseudopotentials : 0.326167E+02 0.234652E+00 7.3 %
hartree potentials : 0.364249E+00 0.262050E-02 0.1 %
ion-ion interaction : 0.125515E+00 0.902982E-03 0.0 %
structure factors : 0.757554E+00 0.545003E-02 0.2 %
phase factors : 0.259876E-04 0.186961E-06 0.0 %
masking and packing : 0.226418E+02 0.162890E+00 5.1 %
queue fft : 0.170904E+03 0.122953E+01 38.2 %
queue fft (serial) : 0.736776E+02 0.530055E+00 16.5 %
queue fft (message passing): 0.916296E+02 0.659205E+00 20.5 %
non-local psp FFM : 0.592743E+01 0.426434E-01 1.3 %
non-local psp FMF : 0.251469E+02 0.180913E+00 5.6 %
non-local psp FFM A : 0.979911E+00 0.704972E-02 0.2 %
non-local psp FFM B : 0.459413E+01 0.330513E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:06:26 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -58.41923630 -1.3D-03 0.00425 0.00234 0.06628 0.14244 9440.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.24133 -0.00238
2 Stretch 2 3 1.22620 -0.00425
3 Stretch 2 4 2.04426 -0.00288
4 Stretch 4 5 0.95289 0.00186
5 Bend 1 2 3 123.71229 -0.00036
6 Bend 1 2 4 108.24729 -0.00139
7 Bend 2 4 5 84.63876 -0.00164
8 Bend 3 2 4 110.97879 -0.00242
9 Torsion 1 2 4 5 12.96420 0.00186
10 Torsion 3 2 4 5 151.75585 -0.00225
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
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 Nov 4 21:06:26 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:06:28 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841815540E+02 -0.52412E-03 0.51876E-01
20 -0.5841937174E+02 -0.30388E-04 0.66474E-04
30 -0.5841953933E+02 -0.10320E-04 0.17354E-04
40 -0.5841960138E+02 -0.34002E-05 0.10057E-04
50 -0.5841961818E+02 -0.77206E-06 0.19501E-05
60 -0.5841962172E+02 -0.15820E-06 0.39290E-06
70 -0.5841962217E+02 -0.91064E-07 0.14355E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:14:09 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841962217E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014044262E+02 ( -0.40562E+00/electron)
hartree energy : 0.8061761768E+02 ( 0.32247E+01/electron)
exc-corr energy : -0.1343586076E+02 ( -0.53743E+00/electron)
ion-ion energy : 0.2833796000E+02 ( 0.56676E+01/ion)
kinetic (planewave) : 0.4035124130E+02 ( 0.16140E+01/electron)
V_local (planewave) : -0.1919367509E+03 ( -0.76775E+01/electron)
V_nl (planewave) : -0.2353829529E+01 ( -0.94153E-01/electron)
V_Coul (planewave) : 0.1612352354E+03 ( 0.64494E+01/electron)
V_xc. (planewave) : -0.1743633888E+02 ( -0.69745E+00/electron)
Virial Coefficient : -0.1251304354E+01
orbital energies:
-0.8871675E-01 ( -2.414eV)
-0.1220628E+00 ( -3.322eV) -0.1139115E+00 ( -3.100eV)
-0.1598998E+00 ( -4.351eV) -0.1283424E+00 ( -3.492eV)
-0.1684031E+00 ( -4.583eV) -0.1592715E+00 ( -4.334eV)
-0.1949099E+00 ( -5.304eV) -0.1888931E+00 ( -5.140eV)
-0.2619049E+00 ( -7.127eV) -0.2536060E+00 ( -6.901eV)
-0.3556763E+00 ( -9.679eV) -0.3331318E+00 ( -9.065eV)
-0.3630961E+00 ( -9.880eV) -0.3547562E+00 ( -9.653eV)
-0.3692141E+00 ( -10.047eV) -0.3604299E+00 ( -9.808eV)
-0.4739459E+00 ( -12.897eV) -0.4597474E+00 ( -12.510eV)
-0.7475560E+00 ( -20.342eV) -0.7275272E+00 ( -19.797eV)
-0.8670800E+00 ( -23.595eV) -0.8581438E+00 ( -23.351eV)
-0.1019331E+01 ( -27.738eV) -0.1010885E+01 ( -27.508eV)
Total PSPW energy : -0.5841962217E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835929503E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75914402594126429
== Center of Charge ==
spin up ( 0.0069, -0.0137, -0.0069 )
spin down ( -0.0212, 0.0106, -0.0375 )
total ( -0.0066, -0.0020, -0.0216 )
ionic ( -0.0356, -0.0008, -0.0380 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7296, 0.0378, -0.4526 ) au
|mu| = 0.8594 au, 2.1844 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199792E+01
main loop : 0.461411E+03
epilogue : 0.705854E+00
total : 0.464114E+03
cputime/step: 0.320424E+01 ( 144 evalulations, 64 linesearches)
Time spent doing total step percent
total time : 0.464116E+03 0.322303E+01 100.0 %
i/o time : 0.126560E+01 0.878887E-02 0.3 %
FFTs : 0.681339E+02 0.473152E+00 14.7 %
dot products : 0.803370E+01 0.557896E-01 1.7 %
geodesic : 0.496744E+02 0.344961E+00 10.7 %
ffm_dgemm : 0.299971E+01 0.208313E-01 0.6 %
fmf_dgemm : 0.481471E+02 0.334355E+00 10.4 %
mmm_dgemm : 0.509644E-02 0.353919E-04 0.0 %
m_diagonalize : 0.100567E-01 0.698381E-04 0.0 %
exchange correlation : 0.148968E+03 0.103450E+01 32.1 %
local pseudopotentials : 0.211380E-01 0.146791E-03 0.0 %
non-local pseudopotentials : 0.334413E+02 0.232232E+00 7.2 %
hartree potentials : 0.378045E+00 0.262531E-02 0.1 %
ion-ion interaction : 0.938706E-01 0.651879E-03 0.0 %
structure factors : 0.751593E+00 0.521939E-02 0.2 %
phase factors : 0.267029E-04 0.185437E-06 0.0 %
masking and packing : 0.234589E+02 0.162909E+00 5.1 %
queue fft : 0.177002E+03 0.122918E+01 38.1 %
queue fft (serial) : 0.762453E+02 0.529481E+00 16.4 %
queue fft (message passing): 0.949339E+02 0.659263E+00 20.5 %
non-local psp FFM : 0.614235E+01 0.426552E-01 1.3 %
non-local psp FMF : 0.260335E+02 0.180788E+00 5.6 %
non-local psp FFM A : 0.102427E+01 0.711298E-02 0.2 %
non-local psp FFM B : 0.475359E+01 0.330110E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:14:10 2018 <<<
Line search:
step= 1.00 grad=-5.5D-04 hess= 1.7D-04 energy= -58.419622 mode=downhill
new step= 1.65 predicted energy= -58.419692
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
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 O 8.0000 -1.35462888 0.10448849 -0.15295504
2 N 7.0000 -0.17031866 -0.11570521 -0.43726418
3 O 8.0000 0.47844431 0.52494167 -1.26115151
4 O 8.0000 0.92565486 -0.45173528 1.38489706
5 H 1.0000 0.06354212 -0.48429310 1.78439618
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3764162501
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.3850296686 0.2406177360 -2.8537301725
****************************************************
* *
* 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 Nov 4 21:14:10 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:14:12 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841905582E+02 -0.22039E-03 0.21596E-01
20 -0.5841955614E+02 -0.11822E-04 0.26557E-04
30 -0.5841962029E+02 -0.40181E-05 0.63487E-05
40 -0.5841964510E+02 -0.13879E-05 0.40409E-05
50 -0.5841965196E+02 -0.31747E-06 0.75846E-06
60 -0.5841965344E+02 -0.67036E-07 0.16301E-06
70 -0.5841965350E+02 -0.56614E-07 0.52282E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:21:30 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841965350E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1016318547E+02 ( -0.40653E+00/electron)
hartree energy : 0.8019142536E+02 ( 0.32077E+01/electron)
exc-corr energy : -0.1343181408E+02 ( -0.53727E+00/electron)
ion-ion energy : 0.2793607905E+02 ( 0.55872E+01/ion)
kinetic (planewave) : 0.4033870517E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1911028175E+03 ( -0.76441E+01/electron)
V_nl (planewave) : -0.2351231486E+01 ( -0.94049E-01/electron)
V_Coul (planewave) : 0.1603828507E+03 ( 0.64153E+01/electron)
V_xc. (planewave) : -0.1743069236E+02 ( -0.69723E+00/electron)
Virial Coefficient : -0.1251946249E+01
orbital energies:
-0.9084907E-01 ( -2.472eV)
-0.1212729E+00 ( -3.300eV) -0.1128156E+00 ( -3.070eV)
-0.1595268E+00 ( -4.341eV) -0.1264120E+00 ( -3.440eV)
-0.1708454E+00 ( -4.649eV) -0.1617634E+00 ( -4.402eV)
-0.1971860E+00 ( -5.366eV) -0.1917403E+00 ( -5.218eV)
-0.2608618E+00 ( -7.098eV) -0.2522459E+00 ( -6.864eV)
-0.3563293E+00 ( -9.696eV) -0.3344159E+00 ( -9.100eV)
-0.3644409E+00 ( -9.917eV) -0.3562432E+00 ( -9.694eV)
-0.3711402E+00 ( -10.099eV) -0.3624833E+00 ( -9.864eV)
-0.4753443E+00 ( -12.935eV) -0.4615490E+00 ( -12.559eV)
-0.7465282E+00 ( -20.314eV) -0.7257043E+00 ( -19.748eV)
-0.8694105E+00 ( -23.658eV) -0.8606479E+00 ( -23.420eV)
-0.1020866E+01 ( -27.779eV) -0.1012563E+01 ( -27.553eV)
Total PSPW energy : -0.5841965350E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835932637E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75942486563040390
== Center of Charge ==
spin up ( 0.0064, -0.0140, -0.0106 )
spin down ( -0.0246, 0.0114, -0.0461 )
total ( -0.0085, -0.0018, -0.0277 )
ionic ( -0.0387, 0.0003, -0.0454 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7591, 0.0595, -0.4879 ) au
|mu| = 0.9044 au, 2.2985 Debye
Translation force removed: ( -0.00018 0.00032 -0.00007)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000953 0.000839 -0.001813 )
2 N ( 0.004325 -0.000358 0.004064 )
3 O ( -0.003255 -0.000900 -0.000697 )
4 O ( 0.000455 0.000502 -0.001089 )
5 H ( -0.000265 -0.001022 0.000333 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.741690E-02
|F|/nion = 0.148338E-02
max|Fatom|= 0.594573E-02 ( 0.306eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199799E+01
main loop : 0.438585E+03
epilogue : 0.705091E+00
total : 0.441288E+03
cputime/step: 0.320135E+01 ( 137 evalulations, 61 linesearches)
Time spent doing total step percent
total time : 0.441289E+03 0.322109E+01 100.0 %
i/o time : 0.126707E+01 0.924869E-02 0.3 %
FFTs : 0.648681E+02 0.473490E+00 14.7 %
dot products : 0.721189E+01 0.526415E-01 1.6 %
geodesic : 0.463879E+02 0.338598E+00 10.5 %
ffm_dgemm : 0.285905E+01 0.208690E-01 0.6 %
fmf_dgemm : 0.458024E+02 0.334324E+00 10.4 %
mmm_dgemm : 0.475144E-02 0.346821E-04 0.0 %
m_diagonalize : 0.956054E-02 0.697850E-04 0.0 %
exchange correlation : 0.141757E+03 0.103472E+01 32.1 %
local pseudopotentials : 0.463541E-01 0.338351E-03 0.0 %
non-local pseudopotentials : 0.321292E+02 0.234520E+00 7.3 %
hartree potentials : 0.359529E+00 0.262430E-02 0.1 %
ion-ion interaction : 0.125178E+00 0.913710E-03 0.0 %
structure factors : 0.740636E+00 0.540610E-02 0.2 %
phase factors : 0.278950E-04 0.203613E-06 0.0 %
masking and packing : 0.223256E+02 0.162960E+00 5.1 %
queue fft : 0.168403E+03 0.122922E+01 38.2 %
queue fft (serial) : 0.725518E+02 0.529575E+00 16.4 %
queue fft (message passing): 0.903124E+02 0.659215E+00 20.5 %
non-local psp FFM : 0.584744E+01 0.426820E-01 1.3 %
non-local psp FMF : 0.247669E+02 0.180780E+00 5.6 %
non-local psp FFM A : 0.975667E+00 0.712166E-02 0.2 %
non-local psp FFM B : 0.452552E+01 0.330330E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:21:31 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -58.41965350 -4.2D-04 0.00202 0.00124 0.06120 0.12263 10346.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23770 -0.00061
2 Stretch 2 3 1.22887 0.00142
3 Stretch 2 4 2.15275 0.00101
4 Stretch 4 5 0.95074 -0.00070
5 Bend 1 2 3 124.50098 0.00191
6 Bend 1 2 4 108.69192 -0.00166
7 Bend 2 4 5 84.22452 -0.00001
8 Bend 3 2 4 112.33921 -0.00202
9 Torsion 1 2 4 5 10.76920 0.00006
10 Torsion 3 2 4 5 152.53662 -0.00100
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
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 Nov 4 21:21:31 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:21:33 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841968485E+02 -0.23461E-04 0.14677E-02
20 -0.5841975620E+02 -0.25691E-05 0.33759E-05
30 -0.5841977104E+02 -0.77065E-06 0.33415E-05
40 -0.5841977446E+02 -0.14347E-06 0.48308E-06
50 -0.5841977477E+02 -0.86816E-07 0.84439E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:26:49 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841977477E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014876939E+02 ( -0.40595E+00/electron)
hartree energy : 0.8027758513E+02 ( 0.32111E+01/electron)
exc-corr energy : -0.1343258026E+02 ( -0.53730E+00/electron)
ion-ion energy : 0.2800738098E+02 ( 0.56015E+01/ion)
kinetic (planewave) : 0.4033899283E+02 ( 0.16136E+01/electron)
V_local (planewave) : -0.1912615295E+03 ( -0.76505E+01/electron)
V_nl (planewave) : -0.2349623902E+01 ( -0.93985E-01/electron)
V_Coul (planewave) : 0.1605551703E+03 ( 0.64222E+01/electron)
V_xc. (planewave) : -0.1743177904E+02 ( -0.69727E+00/electron)
Virial Coefficient : -0.1251587079E+01
orbital energies:
-0.9003657E-01 ( -2.450eV)
-0.1225118E+00 ( -3.334eV) -0.1139594E+00 ( -3.101eV)
-0.1608100E+00 ( -4.376eV) -0.1278941E+00 ( -3.480eV)
-0.1686673E+00 ( -4.590eV) -0.1596430E+00 ( -4.344eV)
-0.1956162E+00 ( -5.323eV) -0.1902300E+00 ( -5.176eV)
-0.2618628E+00 ( -7.126eV) -0.2531534E+00 ( -6.889eV)
-0.3555414E+00 ( -9.675eV) -0.3335571E+00 ( -9.077eV)
-0.3633177E+00 ( -9.886eV) -0.3552047E+00 ( -9.666eV)
-0.3696037E+00 ( -10.058eV) -0.3610110E+00 ( -9.824eV)
-0.4744106E+00 ( -12.909eV) -0.4605862E+00 ( -12.533eV)
-0.7477041E+00 ( -20.346eV) -0.7266728E+00 ( -19.774eV)
-0.8669331E+00 ( -23.591eV) -0.8582392E+00 ( -23.354eV)
-0.1019924E+01 ( -27.754eV) -0.1011679E+01 ( -27.529eV)
Total PSPW energy : -0.5841977477E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835944764E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75933766500921607
== Center of Charge ==
spin up ( 0.0054, -0.0118, -0.0132 )
spin down ( -0.0265, 0.0138, -0.0502 )
total ( -0.0099, 0.0005, -0.0310 )
ionic ( -0.0392, 0.0021, -0.0475 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7365, 0.0459, -0.4561 ) au
|mu| = 0.8675 au, 2.2048 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199983E+01
main loop : 0.315837E+03
epilogue : 0.711398E+00
total : 0.318548E+03
cputime/step: 0.319027E+01 ( 99 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.318549E+03 0.321767E+01 100.0 %
i/o time : 0.127264E+01 0.128550E-01 0.4 %
FFTs : 0.468880E+02 0.473617E+00 14.7 %
dot products : 0.505434E+01 0.510539E-01 1.6 %
geodesic : 0.328896E+02 0.332218E+00 10.3 %
ffm_dgemm : 0.201659E+01 0.203696E-01 0.6 %
fmf_dgemm : 0.324891E+02 0.328173E+00 10.2 %
mmm_dgemm : 0.349474E-02 0.353004E-04 0.0 %
m_diagonalize : 0.682136E-02 0.689026E-04 0.0 %
exchange correlation : 0.102439E+03 0.103473E+01 32.2 %
local pseudopotentials : 0.213022E-01 0.215174E-03 0.0 %
non-local pseudopotentials : 0.229938E+02 0.232260E+00 7.2 %
hartree potentials : 0.260652E+00 0.263284E-02 0.1 %
ion-ion interaction : 0.673070E-01 0.679869E-03 0.0 %
structure factors : 0.520594E+00 0.525853E-02 0.2 %
phase factors : 0.271797E-04 0.274543E-06 0.0 %
masking and packing : 0.161925E+02 0.163561E+00 5.1 %
queue fft : 0.121690E+03 0.122919E+01 38.2 %
queue fft (serial) : 0.524290E+02 0.529586E+00 16.5 %
queue fft (message passing): 0.652592E+02 0.659184E+00 20.5 %
non-local psp FFM : 0.422158E+01 0.426422E-01 1.3 %
non-local psp FMF : 0.179019E+02 0.180828E+00 5.6 %
non-local psp FFM A : 0.705070E+00 0.712191E-02 0.2 %
non-local psp FFM B : 0.326642E+01 0.329941E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:26:50 2018 <<<
Line search:
step= 1.00 grad=-1.8D-04 hess= 5.7D-05 energy= -58.419775 mode=downhill
new step= 1.56 predicted energy= -58.419793
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
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 O 8.0000 -1.35312075 0.10774520 -0.16027319
2 N 7.0000 -0.16195416 -0.11216357 -0.42464868
3 O 8.0000 0.47189729 0.52082487 -1.26490848
4 O 8.0000 0.92195760 -0.44663588 1.37798728
5 H 1.0000 0.06391377 -0.49207406 1.78976558
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.5931255479
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.4057524740 0.3368521974 -2.9485968645
****************************************************
* *
* 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 Nov 4 21:26:50 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:26:52 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841976579E+02 -0.72460E-05 0.45487E-03
20 -0.5841978802E+02 -0.81744E-06 0.10724E-05
30 -0.5841979311E+02 -0.29093E-06 0.12562E-05
40 -0.5841979440E+02 -0.52630E-07 0.18169E-06
50 -0.5841979444E+02 -0.44345E-07 0.38586E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:31:49 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841979444E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014144482E+02 ( -0.40566E+00/electron)
hartree energy : 0.8032588471E+02 ( 0.32130E+01/electron)
exc-corr energy : -0.1343296518E+02 ( -0.53732E+00/electron)
ion-ion energy : 0.2804816873E+02 ( 0.56096E+01/ion)
kinetic (planewave) : 0.4033913358E+02 ( 0.16136E+01/electron)
V_local (planewave) : -0.1913513235E+03 ( -0.76541E+01/electron)
V_nl (planewave) : -0.2348692831E+01 ( -0.93948E-01/electron)
V_Coul (planewave) : 0.1606517694E+03 ( 0.64261E+01/electron)
V_xc. (planewave) : -0.1743233153E+02 ( -0.69729E+00/electron)
Virial Coefficient : -0.1251404627E+01
orbital energies:
-0.8959374E-01 ( -2.438eV)
-0.1231759E+00 ( -3.352eV) -0.1145680E+00 ( -3.118eV)
-0.1614372E+00 ( -4.393eV) -0.1286936E+00 ( -3.502eV)
-0.1675647E+00 ( -4.560eV) -0.1585010E+00 ( -4.313eV)
-0.1947921E+00 ( -5.301eV) -0.1894528E+00 ( -5.155eV)
-0.2623884E+00 ( -7.140eV) -0.2536220E+00 ( -6.901eV)
-0.3551749E+00 ( -9.665eV) -0.3331471E+00 ( -9.065eV)
-0.3627444E+00 ( -9.871eV) -0.3546908E+00 ( -9.652eV)
-0.3688054E+00 ( -10.036eV) -0.3602456E+00 ( -9.803eV)
-0.4739539E+00 ( -12.897eV) -0.4601109E+00 ( -12.520eV)
-0.7483246E+00 ( -20.363eV) -0.7271716E+00 ( -19.788eV)
-0.8656053E+00 ( -23.555eV) -0.8569487E+00 ( -23.319eV)
-0.1019471E+01 ( -27.741eV) -0.1011261E+01 ( -27.518eV)
Total PSPW energy : -0.5841979444E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835946731E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75923459038681607
== Center of Charge ==
spin up ( 0.0049, -0.0106, -0.0145 )
spin down ( -0.0275, 0.0152, -0.0523 )
total ( -0.0107, 0.0018, -0.0327 )
ionic ( -0.0395, 0.0030, -0.0486 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7250, 0.0392, -0.4404 ) au
|mu| = 0.8492 au, 2.1583 Debye
Translation force removed: ( -0.00037 0.00017 0.00025)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000708 -0.000961 0.000713 )
2 N ( -0.000530 0.001811 0.000436 )
3 O ( 0.001286 -0.001087 -0.001061 )
4 O ( -0.000277 0.000554 0.000084 )
5 H ( 0.001299 -0.000742 -0.000938 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.362692E-02
|F|/nion = 0.725384E-03
max|Fatom|= 0.199040E-02 ( 0.102eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199792E+01
main loop : 0.297566E+03
epilogue : 0.721775E+00
total : 0.300286E+03
cputime/step: 0.319964E+01 ( 93 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.300287E+03 0.322890E+01 100.0 %
i/o time : 0.128234E+01 0.137886E-01 0.4 %
FFTs : 0.440990E+02 0.474183E+00 14.7 %
dot products : 0.493719E+01 0.530881E-01 1.6 %
geodesic : 0.311708E+02 0.335170E+00 10.4 %
ffm_dgemm : 0.192333E+01 0.206810E-01 0.6 %
fmf_dgemm : 0.307989E+02 0.331171E+00 10.3 %
mmm_dgemm : 0.317121E-02 0.340990E-04 0.0 %
m_diagonalize : 0.648663E-02 0.697487E-04 0.0 %
exchange correlation : 0.962772E+02 0.103524E+01 32.1 %
local pseudopotentials : 0.462670E-01 0.497495E-03 0.0 %
non-local pseudopotentials : 0.219079E+02 0.235569E+00 7.3 %
hartree potentials : 0.246765E+00 0.265339E-02 0.1 %
ion-ion interaction : 0.981441E-01 0.105531E-02 0.0 %
structure factors : 0.514414E+00 0.553134E-02 0.2 %
phase factors : 0.271797E-04 0.292255E-06 0.0 %
masking and packing : 0.152352E+02 0.163819E+00 5.1 %
queue fft : 0.114312E+03 0.122916E+01 38.1 %
queue fft (serial) : 0.492473E+02 0.529541E+00 16.4 %
queue fft (message passing): 0.613052E+02 0.659196E+00 20.4 %
non-local psp FFM : 0.396647E+01 0.426502E-01 1.3 %
non-local psp FMF : 0.168126E+02 0.180781E+00 5.6 %
non-local psp FFM A : 0.661780E+00 0.711592E-02 0.2 %
non-local psp FFM B : 0.306966E+01 0.330071E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:31:50 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -58.41979444 -1.4D-04 0.00120 0.00070 0.01153 0.02382 10965.1
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 1.23981 -0.00080
2 Stretch 2 3 1.22820 -0.00077
3 Stretch 2 4 2.12984 0.00028
4 Stretch 4 5 0.95282 0.00100
5 Bend 1 2 3 123.38779 -0.00096
6 Bend 1 2 4 109.65311 -0.00006
7 Bend 2 4 5 85.12215 0.00024
8 Bend 3 2 4 113.41124 -0.00001
9 Torsion 1 2 4 5 11.25284 0.00039
10 Torsion 3 2 4 5 153.56845 -0.00120
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
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 Nov 4 21:31:50 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:31:52 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841971893E+02 -0.31748E-04 0.25505E-02
20 -0.5841980662E+02 -0.27899E-05 0.36338E-05
30 -0.5841982129E+02 -0.70167E-06 0.19135E-05
40 -0.5841982438E+02 -0.12898E-06 0.37591E-06
50 -0.5841982458E+02 -0.92460E-07 0.41295E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:36:55 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841982458E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1013308088E+02 ( -0.40532E+00/electron)
hartree energy : 0.8039867397E+02 ( 0.32159E+01/electron)
exc-corr energy : -0.1343232260E+02 ( -0.53729E+00/electron)
ion-ion energy : 0.2811267983E+02 ( 0.56225E+01/ion)
kinetic (planewave) : 0.4033314146E+02 ( 0.16133E+01/electron)
V_local (planewave) : -0.1914850373E+03 ( -0.76594E+01/electron)
V_nl (planewave) : -0.2346959895E+01 ( -0.93878E-01/electron)
V_Coul (planewave) : 0.1607973479E+03 ( 0.64319E+01/electron)
V_xc. (planewave) : -0.1743157304E+02 ( -0.69726E+00/electron)
Virial Coefficient : -0.1251234606E+01
orbital energies:
-0.8741163E-01 ( -2.379eV)
-0.1235950E+00 ( -3.363eV) -0.1150248E+00 ( -3.130eV)
-0.1616192E+00 ( -4.398eV) -0.1294028E+00 ( -3.521eV)
-0.1674929E+00 ( -4.558eV) -0.1585089E+00 ( -4.313eV)
-0.1944358E+00 ( -5.291eV) -0.1890395E+00 ( -5.144eV)
-0.2627564E+00 ( -7.150eV) -0.2540489E+00 ( -6.913eV)
-0.3546847E+00 ( -9.652eV) -0.3323030E+00 ( -9.042eV)
-0.3618400E+00 ( -9.846eV) -0.3537441E+00 ( -9.626eV)
-0.3683335E+00 ( -10.023eV) -0.3597794E+00 ( -9.790eV)
-0.4737836E+00 ( -12.892eV) -0.4598850E+00 ( -12.514eV)
-0.7489290E+00 ( -20.380eV) -0.7279650E+00 ( -19.809eV)
-0.8649312E+00 ( -23.536eV) -0.8562901E+00 ( -23.301eV)
-0.1017783E+01 ( -27.695eV) -0.1009494E+01 ( -27.470eV)
Total PSPW energy : -0.5841982458E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835949745E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75915143400022345
== Center of Charge ==
spin up ( 0.0043, -0.0087, -0.0148 )
spin down ( -0.0276, 0.0167, -0.0519 )
total ( -0.0110, 0.0035, -0.0326 )
ionic ( -0.0394, 0.0044, -0.0479 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7132, 0.0294, -0.4239 ) au
|mu| = 0.8302 au, 2.1100 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199872E+01
main loop : 0.303618E+03
epilogue : 0.707848E+00
total : 0.306324E+03
cputime/step: 0.319598E+01 ( 95 evalulations, 42 linesearches)
Time spent doing total step percent
total time : 0.306326E+03 0.322449E+01 100.0 %
i/o time : 0.126859E+01 0.133536E-01 0.4 %
FFTs : 0.449906E+02 0.473586E+00 14.7 %
dot products : 0.486957E+01 0.512586E-01 1.6 %
geodesic : 0.319348E+02 0.336156E+00 10.4 %
ffm_dgemm : 0.197176E+01 0.207553E-01 0.6 %
fmf_dgemm : 0.315502E+02 0.332107E+00 10.3 %
mmm_dgemm : 0.333595E-02 0.351153E-04 0.0 %
m_diagonalize : 0.659701E-02 0.694422E-04 0.0 %
exchange correlation : 0.982862E+02 0.103459E+01 32.1 %
local pseudopotentials : 0.211191E-01 0.222307E-03 0.0 %
non-local pseudopotentials : 0.220642E+02 0.232254E+00 7.2 %
hartree potentials : 0.250825E+00 0.264026E-02 0.1 %
ion-ion interaction : 0.668919E-01 0.704125E-03 0.0 %
structure factors : 0.499993E+00 0.526309E-02 0.2 %
phase factors : 0.290871E-04 0.306180E-06 0.0 %
masking and packing : 0.155544E+02 0.163731E+00 5.1 %
queue fft : 0.116774E+03 0.122920E+01 38.1 %
queue fft (serial) : 0.503054E+02 0.529531E+00 16.4 %
queue fft (message passing): 0.626240E+02 0.659200E+00 20.4 %
non-local psp FFM : 0.405321E+01 0.426654E-01 1.3 %
non-local psp FMF : 0.171745E+02 0.180784E+00 5.6 %
non-local psp FFM A : 0.680749E+00 0.716577E-02 0.2 %
non-local psp FFM B : 0.313301E+01 0.329791E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:36:56 2018 <<<
Line search:
step= 1.00 grad=-7.1D-05 hess= 4.1D-05 energy= -58.419825 mode=downhill
new step= 0.87 predicted energy= -58.419825
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
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 O 8.0000 -1.35469915 0.10632942 -0.15751069
2 N 7.0000 -0.15985498 -0.10733176 -0.41778073
3 O 8.0000 0.47553631 0.51625627 -1.26492822
4 O 8.0000 0.91844711 -0.44159406 1.37126608
5 H 1.0000 0.06326446 -0.49596330 1.78687606
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.6965651822
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.4011302011 0.3791685698 -2.9233526505
****************************************************
* *
* 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 Nov 4 21:36:56 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:36:58 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841982356E+02 -0.55620E-06 0.43109E-04
20 -0.5841982500E+02 -0.97402E-07 0.49284E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:39:03 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841982500E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1013458502E+02 ( -0.40538E+00/electron)
hartree energy : 0.8038865308E+02 ( 0.32155E+01/electron)
exc-corr energy : -0.1343235688E+02 ( -0.53729E+00/electron)
ion-ion energy : 0.2810416193E+02 ( 0.56208E+01/ion)
kinetic (planewave) : 0.4033371403E+02 ( 0.16133E+01/electron)
V_local (planewave) : -0.1914668825E+03 ( -0.76587E+01/electron)
V_nl (planewave) : -0.2347114661E+01 ( -0.93885E-01/electron)
V_Coul (planewave) : 0.1607773062E+03 ( 0.64311E+01/electron)
V_xc. (planewave) : -0.1743160805E+02 ( -0.69726E+00/electron)
Virial Coefficient : -0.1251268331E+01
orbital energies:
-0.8772625E-01 ( -2.387eV)
-0.1234966E+00 ( -3.361eV) -0.1149347E+00 ( -3.128eV)
-0.1615668E+00 ( -4.396eV) -0.1293029E+00 ( -3.519eV)
-0.1675417E+00 ( -4.559eV) -0.1585434E+00 ( -4.314eV)
-0.1945151E+00 ( -5.293eV) -0.1891332E+00 ( -5.147eV)
-0.2626612E+00 ( -7.147eV) -0.2539578E+00 ( -6.911eV)
-0.3547943E+00 ( -9.655eV) -0.3324535E+00 ( -9.047eV)
-0.3620038E+00 ( -9.851eV) -0.3539046E+00 ( -9.630eV)
-0.3684437E+00 ( -10.026eV) -0.3598764E+00 ( -9.793eV)
-0.4738553E+00 ( -12.894eV) -0.4599477E+00 ( -12.516eV)
-0.7487842E+00 ( -20.376eV) -0.7278264E+00 ( -19.805eV)
-0.8650723E+00 ( -23.540eV) -0.8564189E+00 ( -23.305eV)
-0.1018055E+01 ( -27.703eV) -0.1009769E+01 ( -27.477eV)
Total PSPW energy : -0.5841982500E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835949787E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75913992810546738
== Center of Charge ==
spin up ( 0.0043, -0.0089, -0.0148 )
spin down ( -0.0275, 0.0165, -0.0519 )
total ( -0.0110, 0.0033, -0.0326 )
ionic ( -0.0394, 0.0042, -0.0480 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7150, 0.0305, -0.4269 ) au
|mu| = 0.8333 au, 2.1180 Debye
Translation force removed: ( -0.00030 0.00015 0.00022)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000998 -0.000154 -0.000214 )
2 N ( -0.001124 0.000659 -0.000004 )
3 O ( -0.000338 -0.000801 -0.000287 )
4 O ( 0.000205 0.000469 0.000596 )
5 H ( 0.000959 -0.000727 -0.000738 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.249201E-02
|F|/nion = 0.498402E-03
max|Fatom|= 0.141149E-02 ( 0.073eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199792E+01
main loop : 0.124829E+03
epilogue : 0.728681E+00
total : 0.127555E+03
cputime/step: 0.320073E+01 ( 39 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.127557E+03 0.327069E+01 100.0 %
i/o time : 0.128963E+01 0.330675E-01 1.0 %
FFTs : 0.184687E+02 0.473557E+00 14.5 %
dot products : 0.217120E+01 0.556717E-01 1.7 %
geodesic : 0.129185E+02 0.331244E+00 10.1 %
ffm_dgemm : 0.801611E+00 0.205541E-01 0.6 %
fmf_dgemm : 0.127990E+02 0.328179E+00 10.0 %
mmm_dgemm : 0.129294E-02 0.331524E-04 0.0 %
m_diagonalize : 0.281285E-02 0.721243E-04 0.0 %
exchange correlation : 0.403486E+02 0.103458E+01 31.6 %
local pseudopotentials : 0.463672E-01 0.118890E-02 0.0 %
non-local pseudopotentials : 0.937087E+01 0.240279E+00 7.3 %
hartree potentials : 0.105802E+00 0.271287E-02 0.1 %
ion-ion interaction : 0.582952E-01 0.149475E-02 0.0 %
structure factors : 0.232887E+00 0.597146E-02 0.2 %
phase factors : 0.290861E-04 0.745797E-06 0.0 %
masking and packing : 0.651270E+01 0.166992E+00 5.1 %
queue fft : 0.479374E+02 0.122916E+01 37.6 %
queue fft (serial) : 0.206453E+02 0.529366E+00 16.2 %
queue fft (message passing): 0.257143E+02 0.659341E+00 20.2 %
non-local psp FFM : 0.166434E+01 0.426754E-01 1.3 %
non-local psp FMF : 0.705113E+01 0.180798E+00 5.5 %
non-local psp FFM A : 0.277049E+00 0.710381E-02 0.2 %
non-local psp FFM B : 0.128866E+01 0.330426E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:39:04 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -58.41982500 -3.1D-05 0.00098 0.00047 0.00738 0.01296 11399.0
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 1.24139 0.00098
2 Stretch 2 3 1.22892 0.00038
3 Stretch 2 4 2.11546 -0.00044
4 Stretch 4 5 0.95238 0.00068
5 Bend 1 2 3 123.69966 0.00003
6 Bend 1 2 4 109.90731 -0.00016
7 Bend 2 4 5 85.43287 0.00020
8 Bend 3 2 4 113.55400 -0.00019
9 Torsion 1 2 4 5 11.38009 -0.00019
10 Torsion 3 2 4 5 154.66357 -0.00056
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
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 Nov 4 21:39:04 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:39:06 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841972022E+02 -0.35292E-04 0.29073E-02
20 -0.5841981850E+02 -0.34843E-05 0.49337E-05
30 -0.5841984223E+02 -0.15207E-05 0.53990E-05
40 -0.5841984955E+02 -0.30432E-06 0.12151E-05
50 -0.5841985068E+02 -0.95829E-07 0.58933E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:44:45 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841985068E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014565461E+02 ( -0.40583E+00/electron)
hartree energy : 0.8029036127E+02 ( 0.32116E+01/electron)
exc-corr energy : -0.1343296854E+02 ( -0.53732E+00/electron)
ion-ion energy : 0.2801678305E+02 ( 0.56034E+01/ion)
kinetic (planewave) : 0.4033830284E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1912836115E+03 ( -0.76513E+01/electron)
V_nl (planewave) : -0.2348717762E+01 ( -0.93949E-01/electron)
V_Coul (planewave) : 0.1605807225E+03 ( 0.64232E+01/electron)
V_xc. (planewave) : -0.1743235069E+02 ( -0.69729E+00/electron)
Virial Coefficient : -0.1251514166E+01
orbital energies:
-0.8759569E-01 ( -2.384eV)
-0.1231597E+00 ( -3.351eV) -0.1145117E+00 ( -3.116eV)
-0.1616262E+00 ( -4.398eV) -0.1289008E+00 ( -3.508eV)
-0.1683123E+00 ( -4.580eV) -0.1594172E+00 ( -4.338eV)
-0.1953849E+00 ( -5.317eV) -0.1902218E+00 ( -5.176eV)
-0.2622665E+00 ( -7.137eV) -0.2534732E+00 ( -6.897eV)
-0.3553669E+00 ( -9.670eV) -0.3331845E+00 ( -9.066eV)
-0.3628404E+00 ( -9.873eV) -0.3547408E+00 ( -9.653eV)
-0.3692239E+00 ( -10.047eV) -0.3607076E+00 ( -9.815eV)
-0.4742085E+00 ( -12.904eV) -0.4604215E+00 ( -12.529eV)
-0.7485205E+00 ( -20.368eV) -0.7273791E+00 ( -19.793eV)
-0.8663158E+00 ( -23.574eV) -0.8577236E+00 ( -23.340eV)
-0.1019206E+01 ( -27.734eV) -0.1010946E+01 ( -27.509eV)
Total PSPW energy : -0.5841985068E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835952355E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75912837593282489
== Center of Charge ==
spin up ( 0.0041, -0.0067, -0.0149 )
spin down ( -0.0285, 0.0188, -0.0536 )
total ( -0.0115, 0.0055, -0.0335 )
ionic ( -0.0404, 0.0065, -0.0494 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7260, 0.0328, -0.4423 ) au
|mu| = 0.8508 au, 2.1623 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199915E+01
main loop : 0.338898E+03
epilogue : 0.712003E+00
total : 0.341609E+03
cputime/step: 0.319715E+01 ( 106 evalulations, 47 linesearches)
Time spent doing total step percent
total time : 0.341611E+03 0.322275E+01 100.0 %
i/o time : 0.127183E+01 0.119984E-01 0.4 %
FFTs : 0.501794E+02 0.473390E+00 14.7 %
dot products : 0.543884E+01 0.513098E-01 1.6 %
geodesic : 0.358320E+02 0.338037E+00 10.5 %
ffm_dgemm : 0.220363E+01 0.207890E-01 0.6 %
fmf_dgemm : 0.353930E+02 0.333896E+00 10.4 %
mmm_dgemm : 0.367355E-02 0.346562E-04 0.0 %
m_diagonalize : 0.734755E-02 0.693166E-04 0.0 %
exchange correlation : 0.109656E+03 0.103449E+01 32.1 %
local pseudopotentials : 0.210879E-01 0.198942E-03 0.0 %
non-local pseudopotentials : 0.246173E+02 0.232238E+00 7.2 %
hartree potentials : 0.279848E+00 0.264007E-02 0.1 %
ion-ion interaction : 0.670888E-01 0.632914E-03 0.0 %
structure factors : 0.554199E+00 0.522829E-02 0.2 %
phase factors : 0.288486E-04 0.272157E-06 0.0 %
masking and packing : 0.173249E+02 0.163443E+00 5.1 %
queue fft : 0.130296E+03 0.122921E+01 38.1 %
queue fft (serial) : 0.561254E+02 0.529485E+00 16.4 %
queue fft (message passing): 0.698805E+02 0.659250E+00 20.5 %
non-local psp FFM : 0.452363E+01 0.426758E-01 1.3 %
non-local psp FMF : 0.191617E+02 0.180771E+00 5.6 %
non-local psp FFM A : 0.757173E+00 0.714314E-02 0.2 %
non-local psp FFM B : 0.349837E+01 0.330035E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:44:45 2018 <<<
Line search:
step= 1.00 grad=-4.3D-05 hess= 1.7D-05 energy= -58.419851 mode=downhill
new step= 1.26 predicted energy= -58.419852
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
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 O 8.0000 -1.35814134 0.10839305 -0.16551059
2 N 7.0000 -0.16130210 -0.09749556 -0.41642406
3 O 8.0000 0.47266066 0.51175476 -1.27390166
4 O 8.0000 0.92273178 -0.43964967 1.38241831
5 H 1.0000 0.06674476 -0.50530601 1.79134050
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.4956439851
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.4444332003 0.4841669910 -2.9849722611
****************************************************
* *
* 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 Nov 4 21:44:45 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:44:47 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841984472E+02 -0.23230E-05 0.18789E-03
20 -0.5841985141E+02 -0.25804E-06 0.37664E-06
30 -0.5841985338E+02 -0.15387E-06 0.50855E-06
40 -0.5841985384E+02 -0.90723E-07 0.47442E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:48:56 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841985384E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014782719E+02 ( -0.40591E+00/electron)
hartree energy : 0.8026629594E+02 ( 0.32107E+01/electron)
exc-corr energy : -0.1343319092E+02 ( -0.53733E+00/electron)
ion-ion energy : 0.2799483388E+02 ( 0.55990E+01/ion)
kinetic (planewave) : 0.4033966719E+02 ( 0.16136E+01/electron)
V_local (planewave) : -0.1912383864E+03 ( -0.76495E+01/electron)
V_nl (planewave) : -0.2349073519E+01 ( -0.93963E-01/electron)
V_Coul (planewave) : 0.1605325919E+03 ( 0.64213E+01/electron)
V_xc. (planewave) : -0.1743262633E+02 ( -0.69731E+00/electron)
Virial Coefficient : -0.1251559517E+01
orbital energies:
-0.8753381E-01 ( -2.382eV)
-0.1231879E+00 ( -3.352eV) -0.1144910E+00 ( -3.115eV)
-0.1617048E+00 ( -4.400eV) -0.1287903E+00 ( -3.505eV)
-0.1684256E+00 ( -4.583eV) -0.1595737E+00 ( -4.342eV)
-0.1955260E+00 ( -5.321eV) -0.1904273E+00 ( -5.182eV)
-0.2622778E+00 ( -7.137eV) -0.2534376E+00 ( -6.896eV)
-0.3554362E+00 ( -9.672eV) -0.3333082E+00 ( -9.070eV)
-0.3629618E+00 ( -9.877eV) -0.3548861E+00 ( -9.657eV)
-0.3693243E+00 ( -10.050eV) -0.3608379E+00 ( -9.819eV)
-0.4742035E+00 ( -12.904eV) -0.4604687E+00 ( -12.530eV)
-0.7486062E+00 ( -20.371eV) -0.7273522E+00 ( -19.792eV)
-0.8665264E+00 ( -23.580eV) -0.8579717E+00 ( -23.347eV)
-0.1019402E+01 ( -27.740eV) -0.1011166E+01 ( -27.515eV)
Total PSPW energy : -0.5841985384E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835952671E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75905790400256024
== Center of Charge ==
spin up ( 0.0041, -0.0062, -0.0149 )
spin down ( -0.0290, 0.0194, -0.0544 )
total ( -0.0118, 0.0061, -0.0338 )
ionic ( -0.0406, 0.0071, -0.0498 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7268, 0.0325, -0.4431 ) au
|mu| = 0.8519 au, 2.1651 Debye
Translation force removed: ( -0.00005 0.00023 0.00014)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000134 0.000654 -0.000037 )
2 N ( -0.000821 -0.001372 -0.000024 )
3 O ( -0.000389 -0.000115 -0.000102 )
4 O ( 0.001032 0.000765 0.000184 )
5 H ( -0.000467 -0.000823 -0.000195 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.240818E-02
|F|/nion = 0.481636E-03
max|Fatom|= 0.159947E-02 ( 0.082eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199796E+01
main loop : 0.249271E+03
epilogue : 0.701603E+00
total : 0.251971E+03
cputime/step: 0.319579E+01 ( 78 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.251972E+03 0.323042E+01 100.0 %
i/o time : 0.126257E+01 0.161868E-01 0.5 %
FFTs : 0.369407E+02 0.473599E+00 14.7 %
dot products : 0.416110E+01 0.533474E-01 1.7 %
geodesic : 0.259449E+02 0.332627E+00 10.3 %
ffm_dgemm : 0.159685E+01 0.204725E-01 0.6 %
fmf_dgemm : 0.256431E+02 0.328758E+00 10.2 %
mmm_dgemm : 0.263238E-02 0.337485E-04 0.0 %
m_diagonalize : 0.548122E-02 0.702721E-04 0.0 %
exchange correlation : 0.806876E+02 0.103446E+01 32.0 %
local pseudopotentials : 0.463681E-01 0.594463E-03 0.0 %
non-local pseudopotentials : 0.184241E+02 0.236206E+00 7.3 %
hartree potentials : 0.206346E+00 0.264546E-02 0.1 %
ion-ion interaction : 0.849288E-01 0.108883E-02 0.0 %
structure factors : 0.435309E+00 0.558089E-02 0.2 %
phase factors : 0.290871E-04 0.372911E-06 0.0 %
masking and packing : 0.128017E+02 0.164125E+00 5.1 %
queue fft : 0.958738E+02 0.122915E+01 38.0 %
queue fft (serial) : 0.413018E+02 0.529510E+00 16.4 %
queue fft (message passing): 0.514161E+02 0.659181E+00 20.4 %
non-local psp FFM : 0.332471E+01 0.426245E-01 1.3 %
non-local psp FMF : 0.141020E+02 0.180795E+00 5.6 %
non-local psp FFM A : 0.554334E+00 0.710685E-02 0.2 %
non-local psp FFM B : 0.257308E+01 0.329882E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:48:57 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -58.41985384 -2.9D-05 0.00079 0.00035 0.01147 0.02105 11992.6
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 1.24007 0.00019
2 Stretch 2 3 1.22815 -0.00002
3 Stretch 2 4 2.12792 -0.00031
4 Stretch 4 5 0.95092 -0.00050
5 Bend 1 2 3 123.85572 0.00033
6 Bend 1 2 4 110.32372 -0.00002
7 Bend 2 4 5 85.18443 0.00027
8 Bend 3 2 4 114.01722 0.00024
9 Torsion 1 2 4 5 11.65147 -0.00079
10 Torsion 3 2 4 5 156.28194 0.00004
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
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 Nov 4 21:48:57 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:48:59 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841982087E+02 -0.19918E-04 0.19174E-02
20 -0.5841986922E+02 -0.12138E-05 0.20994E-05
30 -0.5841987627E+02 -0.45380E-06 0.82100E-06
40 -0.5841987897E+02 -0.14254E-06 0.45660E-06
50 -0.5841987929E+02 -0.92667E-07 0.11297E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 21:54:09 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841987929E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1015517003E+02 ( -0.40621E+00/electron)
hartree energy : 0.8018544926E+02 ( 0.32074E+01/electron)
exc-corr energy : -0.1343321141E+02 ( -0.53733E+00/electron)
ion-ion energy : 0.2792135920E+02 ( 0.55843E+01/ion)
kinetic (planewave) : 0.4034124805E+02 ( 0.16136E+01/electron)
V_local (planewave) : -0.1910850699E+03 ( -0.76434E+01/electron)
V_nl (planewave) : -0.2349654450E+01 ( -0.93986E-01/electron)
V_Coul (planewave) : 0.1603708985E+03 ( 0.64148E+01/electron)
V_xc. (planewave) : -0.1743259221E+02 ( -0.69730E+00/electron)
Virial Coefficient : -0.1251731677E+01
orbital energies:
-0.8827781E-01 ( -2.402eV)
-0.1230382E+00 ( -3.348eV) -0.1142585E+00 ( -3.109eV)
-0.1618520E+00 ( -4.404eV) -0.1284335E+00 ( -3.495eV)
-0.1687535E+00 ( -4.592eV) -0.1599714E+00 ( -4.353eV)
-0.1960048E+00 ( -5.334eV) -0.1910367E+00 ( -5.198eV)
-0.2621285E+00 ( -7.133eV) -0.2531977E+00 ( -6.890eV)
-0.3557194E+00 ( -9.680eV) -0.3338033E+00 ( -9.083eV)
-0.3634719E+00 ( -9.891eV) -0.3554338E+00 ( -9.672eV)
-0.3697753E+00 ( -10.062eV) -0.3613232E+00 ( -9.832eV)
-0.4744531E+00 ( -12.911eV) -0.4608167E+00 ( -12.540eV)
-0.7484799E+00 ( -20.367eV) -0.7270059E+00 ( -19.783eV)
-0.8671353E+00 ( -23.596eV) -0.8586218E+00 ( -23.364eV)
-0.1020179E+01 ( -27.761eV) -0.1011998E+01 ( -27.538eV)
Total PSPW energy : -0.5841987929E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835955216E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75908623176180257
== Center of Charge ==
spin up ( 0.0045, -0.0037, -0.0134 )
spin down ( -0.0294, 0.0221, -0.0545 )
total ( -0.0118, 0.0087, -0.0332 )
ionic ( -0.0410, 0.0096, -0.0496 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7355, 0.0302, -0.4550 ) au
|mu| = 0.8654 au, 2.1996 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199863E+01
main loop : 0.310077E+03
epilogue : 0.715394E+00
total : 0.312791E+03
cputime/step: 0.319667E+01 ( 97 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.312792E+03 0.322466E+01 100.0 %
i/o time : 0.127624E+01 0.131571E-01 0.4 %
FFTs : 0.459326E+02 0.473532E+00 14.7 %
dot products : 0.497850E+01 0.513247E-01 1.6 %
geodesic : 0.326929E+02 0.337040E+00 10.5 %
ffm_dgemm : 0.201792E+01 0.208033E-01 0.6 %
fmf_dgemm : 0.322992E+02 0.332981E+00 10.3 %
mmm_dgemm : 0.338817E-02 0.349296E-04 0.0 %
m_diagonalize : 0.680181E-02 0.701218E-04 0.0 %
exchange correlation : 0.100332E+03 0.103435E+01 32.1 %
local pseudopotentials : 0.211060E-01 0.217588E-03 0.0 %
non-local pseudopotentials : 0.225275E+02 0.232243E+00 7.2 %
hartree potentials : 0.256095E+00 0.264015E-02 0.1 %
ion-ion interaction : 0.670021E-01 0.690743E-03 0.0 %
structure factors : 0.510227E+00 0.526007E-02 0.2 %
phase factors : 0.281334E-04 0.290035E-06 0.0 %
masking and packing : 0.158787E+02 0.163698E+00 5.1 %
queue fft : 0.119231E+03 0.122919E+01 38.1 %
queue fft (serial) : 0.513613E+02 0.529498E+00 16.4 %
queue fft (message passing): 0.639448E+02 0.659224E+00 20.4 %
non-local psp FFM : 0.413734E+01 0.426530E-01 1.3 %
non-local psp FMF : 0.175356E+02 0.180780E+00 5.6 %
non-local psp FFM A : 0.689786E+00 0.711119E-02 0.2 %
non-local psp FFM B : 0.320130E+01 0.330031E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 21:54:10 2018 <<<
Line search:
step= 1.00 grad=-2.9D-05 hess= 3.3D-06 energy= -58.419879 mode=restrict
new step= 4.00 predicted energy= -58.419916
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
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36480553 0.12178777 -0.18082800
2 N 7.0000 -0.16889736 -0.08791042 -0.41869294
3 O 8.0000 0.46544493 0.50183602 -1.28815499
4 O 8.0000 0.93858600 -0.42588960 1.41614264
5 H 1.0000 0.07236571 -0.53212721 1.78945579
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 109.9568497136
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5044346903 0.8208467144 -2.9557536116
****************************************************
* *
* 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 Nov 4 21:54:10 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 21:54:12 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841938739E+02 -0.17914E-03 0.17161E-01
20 -0.5841982192E+02 -0.10677E-04 0.18945E-04
30 -0.5841987917E+02 -0.34848E-05 0.62784E-05
40 -0.5841990013E+02 -0.11255E-05 0.35492E-05
50 -0.5841990569E+02 -0.27126E-06 0.53865E-06
60 -0.5841990705E+02 -0.63706E-07 0.13361E-06
70 -0.5841990710E+02 -0.53067E-07 0.40898E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:01:36 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841990710E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1017545375E+02 ( -0.40702E+00/electron)
hartree energy : 0.7994948426E+02 ( 0.31980E+01/electron)
exc-corr energy : -0.1343359234E+02 ( -0.53734E+00/electron)
ion-ion energy : 0.2770571633E+02 ( 0.55411E+01/ion)
kinetic (planewave) : 0.4034726498E+02 ( 0.16139E+01/electron)
V_local (planewave) : -0.1906372278E+03 ( -0.76255E+01/electron)
V_nl (planewave) : -0.2351552497E+01 ( -0.94062E-01/electron)
V_Coul (planewave) : 0.1598989685E+03 ( 0.63960E+01/electron)
V_xc. (planewave) : -0.1743290692E+02 ( -0.69732E+00/electron)
Virial Coefficient : -0.1252196865E+01
orbital energies:
-0.9044444E-01 ( -2.461eV)
-0.1227995E+00 ( -3.342eV) -0.1137813E+00 ( -3.096eV)
-0.1622638E+00 ( -4.415eV) -0.1273628E+00 ( -3.466eV)
-0.1696149E+00 ( -4.615eV) -0.1609884E+00 ( -4.381eV)
-0.1972220E+00 ( -5.367eV) -0.1926402E+00 ( -5.242eV)
-0.2618986E+00 ( -7.127eV) -0.2526750E+00 ( -6.876eV)
-0.3564703E+00 ( -9.700eV) -0.3351423E+00 ( -9.120eV)
-0.3648094E+00 ( -9.927eV) -0.3569226E+00 ( -9.712eV)
-0.3708999E+00 ( -10.093eV) -0.3625559E+00 ( -9.866eV)
-0.4750071E+00 ( -12.926eV) -0.4616561E+00 ( -12.562eV)
-0.7484245E+00 ( -20.366eV) -0.7262597E+00 ( -19.763eV)
-0.8687022E+00 ( -23.639eV) -0.8603374E+00 ( -23.411eV)
-0.1022292E+01 ( -27.818eV) -0.1014284E+01 ( -27.600eV)
Total PSPW energy : -0.5841990710E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835957997E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75901617589352632
== Center of Charge ==
spin up ( 0.0053, 0.0038, -0.0091 )
spin down ( -0.0311, 0.0300, -0.0552 )
total ( -0.0122, 0.0164, -0.0313 )
ionic ( -0.0423, 0.0169, -0.0489 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7569, 0.0223, -0.4845 ) au
|mu| = 0.8990 au, 2.2849 Debye
Translation force removed: ( 0.00021 0.00014 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.002336 0.000576 0.000818 )
2 N ( 0.001190 -0.001035 0.000537 )
3 O ( 0.000558 -0.000011 -0.000509 )
4 O ( 0.000967 0.000443 -0.000890 )
5 H ( -0.001848 -0.000814 0.000883 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.407200E-02
|F|/nion = 0.814400E-03
max|Fatom|= 0.254108E-02 ( 0.131eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199810E+01
main loop : 0.444365E+03
epilogue : 0.684278E+00
total : 0.447048E+03
cputime/step: 0.319687E+01 ( 139 evalulations, 61 linesearches)
Time spent doing total step percent
total time : 0.447049E+03 0.321618E+01 100.0 %
i/o time : 0.124610E+01 0.896475E-02 0.3 %
FFTs : 0.658302E+02 0.473599E+00 14.7 %
dot products : 0.729081E+01 0.524519E-01 1.6 %
geodesic : 0.465926E+02 0.335199E+00 10.4 %
ffm_dgemm : 0.285864E+01 0.205657E-01 0.6 %
fmf_dgemm : 0.460052E+02 0.330973E+00 10.3 %
mmm_dgemm : 0.478983E-02 0.344592E-04 0.0 %
m_diagonalize : 0.953455E-02 0.685939E-04 0.0 %
exchange correlation : 0.143835E+03 0.103478E+01 32.2 %
local pseudopotentials : 0.466089E-01 0.335316E-03 0.0 %
non-local pseudopotentials : 0.326053E+02 0.234570E+00 7.3 %
hartree potentials : 0.364843E+00 0.262477E-02 0.1 %
ion-ion interaction : 0.125110E+00 0.900071E-03 0.0 %
structure factors : 0.753847E+00 0.542336E-02 0.2 %
phase factors : 0.376701E-04 0.271008E-06 0.0 %
masking and packing : 0.226475E+02 0.162932E+00 5.1 %
queue fft : 0.170879E+03 0.122935E+01 38.2 %
queue fft (serial) : 0.736452E+02 0.529821E+00 16.5 %
queue fft (message passing): 0.916253E+02 0.659175E+00 20.5 %
non-local psp FFM : 0.593207E+01 0.426768E-01 1.3 %
non-local psp FMF : 0.251351E+02 0.180828E+00 5.6 %
non-local psp FFM A : 0.989248E+00 0.711689E-02 0.2 %
non-local psp FFM B : 0.459099E+01 0.330287E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:01:37 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -58.41990710 -5.3D-05 0.00220 0.00096 0.02804 0.06352 12752.5
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 1.23723 -0.00220
2 Stretch 2 3 1.22726 -0.00100
3 Stretch 2 4 2.16965 0.00041
4 Stretch 4 5 0.94920 -0.00173
5 Bend 1 2 3 123.66752 -0.00016
6 Bend 1 2 4 110.92890 0.00011
7 Bend 2 4 5 83.35114 -0.00012
8 Bend 3 2 4 114.21443 0.00017
9 Torsion 1 2 4 5 14.69950 -0.00027
10 Torsion 3 2 4 5 160.06369 -0.00017
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
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 Nov 4 22:01:37 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:01:39 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841990121E+02 -0.10833E-04 0.93458E-03
20 -0.5841992814E+02 -0.56686E-06 0.11458E-05
30 -0.5841993021E+02 -0.94393E-07 0.92767E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:05:07 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841993021E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1016624432E+02 ( -0.40665E+00/electron)
hartree energy : 0.7996474009E+02 ( 0.31986E+01/electron)
exc-corr energy : -0.1343141180E+02 ( -0.53726E+00/electron)
ion-ion energy : 0.2771239379E+02 ( 0.55425E+01/ion)
kinetic (planewave) : 0.4033563777E+02 ( 0.16134E+01/electron)
V_local (planewave) : -0.1906536801E+03 ( -0.76261E+01/electron)
V_nl (planewave) : -0.2347609946E+01 ( -0.93904E-01/electron)
V_Coul (planewave) : 0.1599294802E+03 ( 0.63972E+01/electron)
V_xc. (planewave) : -0.1743007222E+02 ( -0.69720E+00/electron)
Virial Coefficient : -0.1252041244E+01
orbital energies:
-0.9010587E-01 ( -2.452eV)
-0.1232092E+00 ( -3.353eV) -0.1141570E+00 ( -3.106eV)
-0.1626593E+00 ( -4.426eV) -0.1278630E+00 ( -3.479eV)
-0.1690910E+00 ( -4.601eV) -0.1605252E+00 ( -4.368eV)
-0.1967077E+00 ( -5.353eV) -0.1920947E+00 ( -5.227eV)
-0.2622087E+00 ( -7.135eV) -0.2529855E+00 ( -6.884eV)
-0.3558171E+00 ( -9.682eV) -0.3344447E+00 ( -9.101eV)
-0.3639423E+00 ( -9.903eV) -0.3560578E+00 ( -9.689eV)
-0.3703440E+00 ( -10.078eV) -0.3620115E+00 ( -9.851eV)
-0.4749116E+00 ( -12.923eV) -0.4615547E+00 ( -12.560eV)
-0.7485471E+00 ( -20.369eV) -0.7263346E+00 ( -19.765eV)
-0.8675473E+00 ( -23.607eV) -0.8591988E+00 ( -23.380eV)
-0.1020965E+01 ( -27.782eV) -0.1012960E+01 ( -27.564eV)
Total PSPW energy : -0.5841993021E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835960308E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75899305722578347
== Center of Charge ==
spin up ( 0.0052, 0.0066, -0.0089 )
spin down ( -0.0312, 0.0327, -0.0552 )
total ( -0.0123, 0.0191, -0.0311 )
ionic ( -0.0420, 0.0192, -0.0484 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7481, 0.0118, -0.4742 ) au
|mu| = 0.8858 au, 2.2513 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199857E+01
main loop : 0.208073E+03
epilogue : 0.714012E+00
total : 0.210785E+03
cputime/step: 0.320112E+01 ( 65 evalulations, 29 linesearches)
Time spent doing total step percent
total time : 0.210787E+03 0.324287E+01 100.0 %
i/o time : 0.127551E+01 0.196232E-01 0.6 %
FFTs : 0.307884E+02 0.473668E+00 14.6 %
dot products : 0.334522E+01 0.514649E-01 1.6 %
geodesic : 0.220616E+02 0.339409E+00 10.5 %
ffm_dgemm : 0.136365E+01 0.209792E-01 0.6 %
fmf_dgemm : 0.218158E+02 0.335628E+00 10.3 %
mmm_dgemm : 0.231528E-02 0.356197E-04 0.0 %
m_diagonalize : 0.466488E-02 0.717674E-04 0.0 %
exchange correlation : 0.672841E+02 0.103514E+01 31.9 %
local pseudopotentials : 0.211360E-01 0.325170E-03 0.0 %
non-local pseudopotentials : 0.151056E+02 0.232393E+00 7.2 %
hartree potentials : 0.174098E+00 0.267844E-02 0.1 %
ion-ion interaction : 0.402362E-01 0.619019E-03 0.0 %
structure factors : 0.344308E+00 0.529704E-02 0.2 %
phase factors : 0.281334E-04 0.432821E-06 0.0 %
masking and packing : 0.107005E+02 0.164623E+00 5.1 %
queue fft : 0.799276E+02 0.122966E+01 37.9 %
queue fft (serial) : 0.344564E+02 0.530099E+00 16.3 %
queue fft (message passing): 0.428507E+02 0.659241E+00 20.3 %
non-local psp FFM : 0.277297E+01 0.426610E-01 1.3 %
non-local psp FMF : 0.117563E+02 0.180866E+00 5.6 %
non-local psp FFM A : 0.461172E+00 0.709496E-02 0.2 %
non-local psp FFM B : 0.214694E+01 0.330298E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:05:08 2018 <<<
Line search:
step= 1.00 grad=-3.2D-05 hess= 8.8D-06 energy= -58.419930 mode=downhill
new step= 1.81 predicted energy= -58.419936
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
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36613854 0.12551404 -0.17820075
2 N 7.0000 -0.16667503 -0.08701902 -0.41267174
3 O 8.0000 0.46798174 0.49616437 -1.28834994
4 O 8.0000 0.93674350 -0.41395340 1.41141444
5 H 1.0000 0.07078208 -0.54300943 1.78573049
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 109.9854654970
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.4876858535 0.9631130237 -2.9178535665
****************************************************
* *
* 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 Nov 4 22:05:08 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:05:10 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841991725E+02 -0.72210E-05 0.61949E-03
20 -0.5841993575E+02 -0.46656E-06 0.81184E-06
30 -0.5841993783E+02 -0.88891E-07 0.13739E-06
40 -0.5841993791E+02 -0.77055E-07 0.72345E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:08:57 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841993791E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1015833654E+02 ( -0.40633E+00/electron)
hartree energy : 0.7997778776E+02 ( 0.31991E+01/electron)
exc-corr energy : -0.1342967992E+02 ( -0.53719E+00/electron)
ion-ion energy : 0.2771804387E+02 ( 0.55436E+01/ion)
kinetic (planewave) : 0.4032633559E+02 ( 0.16131E+01/electron)
V_local (planewave) : -0.1906679535E+03 ( -0.76267E+01/electron)
V_nl (planewave) : -0.2344471681E+01 ( -0.93779E-01/electron)
V_Coul (planewave) : 0.1599555755E+03 ( 0.63982E+01/electron)
V_xc. (planewave) : -0.1742782244E+02 ( -0.69711E+00/electron)
Virial Coefficient : -0.1251903288E+01
orbital energies:
-0.8982611E-01 ( -2.444eV)
-0.1235275E+00 ( -3.361eV) -0.1144588E+00 ( -3.115eV)
-0.1629452E+00 ( -4.434eV) -0.1282585E+00 ( -3.490eV)
-0.1686469E+00 ( -4.589eV) -0.1601240E+00 ( -4.357eV)
-0.1962668E+00 ( -5.341eV) -0.1916248E+00 ( -5.214eV)
-0.2624383E+00 ( -7.141eV) -0.2532270E+00 ( -6.891eV)
-0.3552783E+00 ( -9.668eV) -0.3338584E+00 ( -9.085eV)
-0.3632269E+00 ( -9.884eV) -0.3553361E+00 ( -9.669eV)
-0.3698759E+00 ( -10.065eV) -0.3615413E+00 ( -9.838eV)
-0.4748215E+00 ( -12.921eV) -0.4614438E+00 ( -12.557eV)
-0.7486260E+00 ( -20.371eV) -0.7264011E+00 ( -19.767eV)
-0.8665936E+00 ( -23.581eV) -0.8582485E+00 ( -23.354eV)
-0.1019876E+01 ( -27.752eV) -0.1011866E+01 ( -27.534eV)
Total PSPW energy : -0.5841993791E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835961078E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75900529850747667
== Center of Charge ==
spin up ( 0.0051, 0.0089, -0.0087 )
spin down ( -0.0313, 0.0349, -0.0552 )
total ( -0.0124, 0.0214, -0.0310 )
ionic ( -0.0418, 0.0211, -0.0479 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7405, 0.0027, -0.4654 ) au
|mu| = 0.8746 au, 2.2229 Debye
Translation force removed: ( -0.00028 0.00005 0.00020)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.001192 0.000453 0.000273 )
2 N ( -0.000634 0.000011 -0.001232 )
3 O ( 0.000046 -0.000639 0.000713 )
4 O ( -0.000806 0.000223 0.000127 )
5 H ( 0.000987 -0.000370 -0.000274 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.253758E-02
|F|/nion = 0.507515E-03
max|Fatom|= 0.138558E-02 ( 0.071eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199835E+01
main loop : 0.227058E+03
epilogue : 0.717307E+00
total : 0.229773E+03
cputime/step: 0.319800E+01 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.229775E+03 0.323626E+01 100.0 %
i/o time : 0.127885E+01 0.180119E-01 0.6 %
FFTs : 0.336393E+02 0.473793E+00 14.6 %
dot products : 0.380580E+01 0.536028E-01 1.7 %
geodesic : 0.235858E+02 0.332194E+00 10.3 %
ffm_dgemm : 0.145579E+01 0.205041E-01 0.6 %
fmf_dgemm : 0.233181E+02 0.328424E+00 10.1 %
mmm_dgemm : 0.237989E-02 0.335196E-04 0.0 %
m_diagonalize : 0.495933E-02 0.698497E-04 0.0 %
exchange correlation : 0.734843E+02 0.103499E+01 32.0 %
local pseudopotentials : 0.466049E-01 0.656407E-03 0.0 %
non-local pseudopotentials : 0.168112E+02 0.236778E+00 7.3 %
hartree potentials : 0.187893E+00 0.264638E-02 0.1 %
ion-ion interaction : 0.849330E-01 0.119624E-02 0.0 %
structure factors : 0.404213E+00 0.569314E-02 0.2 %
phase factors : 0.267029E-04 0.376097E-06 0.0 %
masking and packing : 0.116705E+02 0.164373E+00 5.1 %
queue fft : 0.872921E+02 0.122947E+01 38.0 %
queue fft (serial) : 0.376306E+02 0.530009E+00 16.4 %
queue fft (message passing): 0.468002E+02 0.659158E+00 20.4 %
non-local psp FFM : 0.302849E+01 0.426548E-01 1.3 %
non-local psp FMF : 0.128432E+02 0.180890E+00 5.6 %
non-local psp FFM A : 0.503624E+00 0.709329E-02 0.2 %
non-local psp FFM B : 0.234485E+01 0.330260E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:08:58 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -58.41993791 -3.1D-05 0.00090 0.00053 0.00984 0.02256 13193.1
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 1.24051 0.00090
2 Stretch 2 3 1.22870 0.00087
3 Stretch 2 4 2.15678 0.00003
4 Stretch 4 5 0.95219 0.00080
5 Bend 1 2 3 123.56105 -0.00018
6 Bend 1 2 4 111.14881 0.00037
7 Bend 2 4 5 83.55448 -0.00021
8 Bend 3 2 4 114.23251 0.00032
9 Torsion 1 2 4 5 16.20395 -0.00051
10 Torsion 3 2 4 5 161.70576 0.00012
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
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 Nov 4 22:08:58 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:09:00 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841988265E+02 -0.29936E-04 0.26668E-02
20 -0.5841995437E+02 -0.13458E-05 0.31454E-05
30 -0.5841995941E+02 -0.19977E-06 0.18771E-06
40 -0.5841996045E+02 -0.94651E-07 0.51989E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:13:32 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841996045E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1015382558E+02 ( -0.40615E+00/electron)
hartree energy : 0.8003616047E+02 ( 0.32014E+01/electron)
exc-corr energy : -0.1342995200E+02 ( -0.53720E+00/electron)
ion-ion energy : 0.2777175523E+02 ( 0.55544E+01/ion)
kinetic (planewave) : 0.4032658251E+02 ( 0.16131E+01/electron)
V_local (planewave) : -0.1907800013E+03 ( -0.76312E+01/electron)
V_nl (planewave) : -0.2344505346E+01 ( -0.93780E-01/electron)
V_Coul (planewave) : 0.1600723209E+03 ( 0.64029E+01/electron)
V_xc. (planewave) : -0.1742822237E+02 ( -0.69713E+00/electron)
Virial Coefficient : -0.1251789885E+01
orbital energies:
-0.8952442E-01 ( -2.436eV)
-0.1236024E+00 ( -3.363eV) -0.1145609E+00 ( -3.117eV)
-0.1629873E+00 ( -4.435eV) -0.1284718E+00 ( -3.496eV)
-0.1683154E+00 ( -4.580eV) -0.1598036E+00 ( -4.349eV)
-0.1959251E+00 ( -5.331eV) -0.1912080E+00 ( -5.203eV)
-0.2625396E+00 ( -7.144eV) -0.2533757E+00 ( -6.895eV)
-0.3550996E+00 ( -9.663eV) -0.3336191E+00 ( -9.078eV)
-0.3629159E+00 ( -9.876eV) -0.3549948E+00 ( -9.660eV)
-0.3695720E+00 ( -10.057eV) -0.3612196E+00 ( -9.829eV)
-0.4746271E+00 ( -12.915eV) -0.4611946E+00 ( -12.550eV)
-0.7487647E+00 ( -20.375eV) -0.7266412E+00 ( -19.773eV)
-0.8661822E+00 ( -23.570eV) -0.8578112E+00 ( -23.342eV)
-0.1019449E+01 ( -27.741eV) -0.1011421E+01 ( -27.522eV)
Total PSPW energy : -0.5841996045E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835963332E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75899103720970551
== Center of Charge ==
spin up ( 0.0047, 0.0139, -0.0073 )
spin down ( -0.0313, 0.0396, -0.0533 )
total ( -0.0126, 0.0262, -0.0293 )
ionic ( -0.0418, 0.0253, -0.0461 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7354, -0.0141, -0.4622 ) au
|mu| = 0.8687 au, 2.2079 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199882E+01
main loop : 0.272107E+03
epilogue : 0.712427E+00
total : 0.274818E+03
cputime/step: 0.320126E+01 ( 85 evalulations, 38 linesearches)
Time spent doing total step percent
total time : 0.274820E+03 0.323317E+01 100.0 %
i/o time : 0.127433E+01 0.149922E-01 0.5 %
FFTs : 0.402509E+02 0.473540E+00 14.6 %
dot products : 0.437830E+01 0.515094E-01 1.6 %
geodesic : 0.289109E+02 0.340128E+00 10.5 %
ffm_dgemm : 0.178474E+01 0.209969E-01 0.6 %
fmf_dgemm : 0.285679E+02 0.336093E+00 10.4 %
mmm_dgemm : 0.294399E-02 0.346352E-04 0.0 %
m_diagonalize : 0.597761E-02 0.703248E-04 0.0 %
exchange correlation : 0.879718E+02 0.103496E+01 32.0 %
local pseudopotentials : 0.213420E-01 0.251083E-03 0.0 %
non-local pseudopotentials : 0.197523E+02 0.232380E+00 7.2 %
hartree potentials : 0.225618E+00 0.265433E-02 0.1 %
ion-ion interaction : 0.535071E-01 0.629495E-03 0.0 %
structure factors : 0.448584E+00 0.527746E-02 0.2 %
phase factors : 0.288486E-04 0.339396E-06 0.0 %
masking and packing : 0.139231E+02 0.163802E+00 5.1 %
queue fft : 0.104501E+03 0.122942E+01 38.0 %
queue fft (serial) : 0.450494E+02 0.529993E+00 16.4 %
queue fft (message passing): 0.560260E+02 0.659130E+00 20.4 %
non-local psp FFM : 0.362942E+01 0.426990E-01 1.3 %
non-local psp FMF : 0.153723E+02 0.180851E+00 5.6 %
non-local psp FFM A : 0.602452E+00 0.708767E-02 0.2 %
non-local psp FFM B : 0.280957E+01 0.330538E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:13:33 2018 <<<
Line search:
step= 1.00 grad=-2.6D-05 hess= 3.9D-06 energy= -58.419960 mode=downhill
new step= 3.39 predicted energy= -58.419983
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
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36516719 0.14134990 -0.16900186
2 N 7.0000 -0.16732411 -0.09071077 -0.40440516
3 O 8.0000 0.47465018 0.47892484 -1.28278811
4 O 8.0000 0.92843451 -0.37375235 1.40572311
5 H 1.0000 0.07210036 -0.57811505 1.76839452
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3240768369
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5038976510 1.4344695278 -2.7041533832
****************************************************
* *
* 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 Nov 4 22:13:33 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:13:35 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841953782E+02 -0.17247E-03 0.15261E-01
20 -0.5841995435E+02 -0.77499E-05 0.18391E-04
30 -0.5841998338E+02 -0.11795E-05 0.11216E-05
40 -0.5841999081E+02 -0.50464E-06 0.62944E-06
50 -0.5841999371E+02 -0.15164E-06 0.35101E-06
60 -0.5841999406E+02 -0.97628E-07 0.11781E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:19:59 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841999406E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014298285E+02 ( -0.40572E+00/electron)
hartree energy : 0.8017717268E+02 ( 0.32071E+01/electron)
exc-corr energy : -0.1343064811E+02 ( -0.53723E+00/electron)
ion-ion energy : 0.2790158668E+02 ( 0.55803E+01/ion)
kinetic (planewave) : 0.4032776547E+02 ( 0.16131E+01/electron)
V_local (planewave) : -0.1910507680E+03 ( -0.76420E+01/electron)
V_nl (planewave) : -0.2345102790E+01 ( -0.93804E-01/electron)
V_Coul (planewave) : 0.1603543454E+03 ( 0.64142E+01/electron)
V_xc. (planewave) : -0.1742922290E+02 ( -0.69717E+00/electron)
Virial Coefficient : -0.1251513634E+01
orbital energies:
-0.8882590E-01 ( -2.417eV)
-0.1237693E+00 ( -3.368eV) -0.1148960E+00 ( -3.127eV)
-0.1630471E+00 ( -4.437eV) -0.1291210E+00 ( -3.514eV)
-0.1675092E+00 ( -4.558eV) -0.1589964E+00 ( -4.327eV)
-0.1950828E+00 ( -5.309eV) -0.1900913E+00 ( -5.173eV)
-0.2627866E+00 ( -7.151eV) -0.2537818E+00 ( -6.906eV)
-0.3546797E+00 ( -9.651eV) -0.3330054E+00 ( -9.062eV)
-0.3622054E+00 ( -9.856eV) -0.3541625E+00 ( -9.637eV)
-0.3688255E+00 ( -10.036eV) -0.3604062E+00 ( -9.807eV)
-0.4741644E+00 ( -12.903eV) -0.4605593E+00 ( -12.533eV)
-0.7490934E+00 ( -20.384eV) -0.7273433E+00 ( -19.792eV)
-0.8651785E+00 ( -23.543eV) -0.8567041E+00 ( -23.312eV)
-0.1018426E+01 ( -27.713eV) -0.1010322E+01 ( -27.492eV)
Total PSPW energy : -0.5841999406E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835966692E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75903326206735677
== Center of Charge ==
spin up ( 0.0028, 0.0260, -0.0041 )
spin down ( -0.0314, 0.0506, -0.0481 )
total ( -0.0136, 0.0378, -0.0252 )
ionic ( -0.0423, 0.0352, -0.0417 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7219, -0.0541, -0.4550 ) au
|mu| = 0.8550 au, 2.1731 Debye
Translation force removed: ( -0.00028 0.00006 0.00004)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.002612 -0.000319 0.000159 )
2 N ( -0.002215 0.000813 -0.000590 )
3 O ( 0.000015 -0.000280 0.000070 )
4 O ( -0.000842 -0.000100 0.000258 )
5 H ( 0.001228 -0.000103 0.000233 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.391222E-02
|F|/nion = 0.782445E-03
max|Fatom|= 0.263636E-02 ( 0.136eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.261863E+01
main loop : 0.383939E+03
epilogue : 0.714433E+00
total : 0.387272E+03
cputime/step: 0.319949E+01 ( 120 evalulations, 53 linesearches)
Time spent doing total step percent
total time : 0.387273E+03 0.322728E+01 100.0 %
i/o time : 0.189758E+01 0.158132E-01 0.5 %
FFTs : 0.568408E+02 0.473673E+00 14.7 %
dot products : 0.632598E+01 0.527165E-01 1.6 %
geodesic : 0.404024E+02 0.336687E+00 10.4 %
ffm_dgemm : 0.248578E+01 0.207148E-01 0.6 %
fmf_dgemm : 0.398990E+02 0.332492E+00 10.3 %
mmm_dgemm : 0.434947E-02 0.362456E-04 0.0 %
m_diagonalize : 0.826713E-02 0.688927E-04 0.0 %
exchange correlation : 0.124172E+03 0.103477E+01 32.1 %
local pseudopotentials : 0.464292E-01 0.386910E-03 0.0 %
non-local pseudopotentials : 0.281827E+02 0.234856E+00 7.3 %
hartree potentials : 0.315739E+00 0.263116E-02 0.1 %
ion-ion interaction : 0.111731E+00 0.931090E-03 0.0 %
structure factors : 0.655036E+00 0.545863E-02 0.2 %
phase factors : 0.278940E-04 0.232450E-06 0.0 %
masking and packing : 0.195794E+02 0.163162E+00 5.1 %
queue fft : 0.147531E+03 0.122943E+01 38.1 %
queue fft (serial) : 0.635858E+02 0.529882E+00 16.4 %
queue fft (message passing): 0.791042E+02 0.659202E+00 20.4 %
non-local psp FFM : 0.511997E+01 0.426664E-01 1.3 %
non-local psp FMF : 0.216924E+02 0.180770E+00 5.6 %
non-local psp FFM A : 0.855084E+00 0.712570E-02 0.2 %
non-local psp FFM B : 0.396120E+01 0.330100E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:20:00 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -58.41999406 -5.6D-05 0.00249 0.00086 0.03103 0.07623 13855.2
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 1.24262 0.00249
2 Stretch 2 3 1.22808 0.00018
3 Stretch 2 4 2.13480 -0.00040
4 Stretch 4 5 0.95216 0.00073
5 Bend 1 2 3 123.55844 -0.00019
6 Bend 1 2 4 111.03388 0.00039
7 Bend 2 4 5 83.67284 -0.00057
8 Bend 3 2 4 113.55646 -0.00008
9 Torsion 1 2 4 5 22.10789 -0.00012
10 Torsion 3 2 4 5 166.57138 -0.00005
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
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 Nov 4 22:20:00 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:20:02 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841990991E+02 -0.39154E-04 0.33534E-02
20 -0.5842000546E+02 -0.17234E-05 0.36934E-05
30 -0.5842001105E+02 -0.15096E-06 0.22202E-06
40 -0.5842001136E+02 -0.85368E-07 0.41951E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:24:01 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842001136E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014660830E+02 ( -0.40586E+00/electron)
hartree energy : 0.8018115380E+02 ( 0.32072E+01/electron)
exc-corr energy : -0.1343195359E+02 ( -0.53728E+00/electron)
ion-ion energy : 0.2790878124E+02 ( 0.55818E+01/ion)
kinetic (planewave) : 0.4033496902E+02 ( 0.16134E+01/electron)
V_local (planewave) : -0.1910652936E+03 ( -0.76426E+01/electron)
V_nl (planewave) : -0.2347668178E+01 ( -0.93907E-01/electron)
V_Coul (planewave) : 0.1603623076E+03 ( 0.64145E+01/electron)
V_xc. (planewave) : -0.1743092309E+02 ( -0.69724E+00/electron)
Virial Coefficient : -0.1251558599E+01
orbital energies:
-0.8876439E-01 ( -2.415eV)
-0.1234349E+00 ( -3.359eV) -0.1146123E+00 ( -3.119eV)
-0.1627407E+00 ( -4.428eV) -0.1287797E+00 ( -3.504eV)
-0.1677968E+00 ( -4.566eV) -0.1592615E+00 ( -4.334eV)
-0.1953132E+00 ( -5.315eV) -0.1903111E+00 ( -5.179eV)
-0.2625102E+00 ( -7.143eV) -0.2535331E+00 ( -6.899eV)
-0.3550430E+00 ( -9.661eV) -0.3333976E+00 ( -9.072eV)
-0.3626843E+00 ( -9.869eV) -0.3545967E+00 ( -9.649eV)
-0.3690735E+00 ( -10.043eV) -0.3606525E+00 ( -9.814eV)
-0.4740627E+00 ( -12.900eV) -0.4604533E+00 ( -12.530eV)
-0.7488550E+00 ( -20.378eV) -0.7271658E+00 ( -19.787eV)
-0.8659465E+00 ( -23.564eV) -0.8574639E+00 ( -23.333eV)
-0.1019135E+01 ( -27.732eV) -0.1011020E+01 ( -27.511eV)
Total PSPW energy : -0.5842001136E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835968423E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75905469448864871
== Center of Charge ==
spin up ( 0.0016, 0.0326, -0.0041 )
spin down ( -0.0322, 0.0567, -0.0479 )
total ( -0.0146, 0.0442, -0.0251 )
ionic ( -0.0435, 0.0410, -0.0419 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7274, -0.0691, -0.4605 ) au
|mu| = 0.8637 au, 2.1952 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199857E+01
main loop : 0.239550E+03
epilogue : 0.710342E+00
total : 0.242259E+03
cputime/step: 0.319400E+01 ( 75 evalulations, 33 linesearches)
Time spent doing total step percent
total time : 0.242260E+03 0.323014E+01 100.0 %
i/o time : 0.127129E+01 0.169505E-01 0.5 %
FFTs : 0.355255E+02 0.473673E+00 14.7 %
dot products : 0.384433E+01 0.512577E-01 1.6 %
geodesic : 0.250816E+02 0.334422E+00 10.4 %
ffm_dgemm : 0.155137E+01 0.206849E-01 0.6 %
fmf_dgemm : 0.247947E+02 0.330596E+00 10.2 %
mmm_dgemm : 0.253034E-02 0.337378E-04 0.0 %
m_diagonalize : 0.520584E-02 0.694113E-04 0.0 %
exchange correlation : 0.775863E+02 0.103448E+01 32.0 %
local pseudopotentials : 0.213251E-01 0.284335E-03 0.0 %
non-local pseudopotentials : 0.174159E+02 0.232212E+00 7.2 %
hartree potentials : 0.199051E+00 0.265401E-02 0.1 %
ion-ion interaction : 0.535500E-01 0.714000E-03 0.0 %
structure factors : 0.397364E+00 0.529818E-02 0.2 %
phase factors : 0.281334E-04 0.375112E-06 0.0 %
masking and packing : 0.123206E+02 0.164275E+00 5.1 %
queue fft : 0.921869E+02 0.122916E+01 38.1 %
queue fft (serial) : 0.397169E+02 0.529558E+00 16.4 %
queue fft (message passing): 0.494366E+02 0.659155E+00 20.4 %
non-local psp FFM : 0.320351E+01 0.427135E-01 1.3 %
non-local psp FMF : 0.135521E+02 0.180694E+00 5.6 %
non-local psp FFM A : 0.537672E+00 0.716896E-02 0.2 %
non-local psp FFM B : 0.247669E+01 0.330225E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:24:02 2018 <<<
Line search:
step= 1.00 grad=-2.9D-05 hess= 1.1D-05 energy= -58.420011 mode=downhill
new step= 1.26 predicted energy= -58.420012
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
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36439513 0.14916551 -0.16985971
2 N 7.0000 -0.17019111 -0.08858640 -0.40513420
3 O 8.0000 0.47520425 0.47193462 -1.28684538
4 O 8.0000 0.92532249 -0.35781185 1.41085784
5 H 1.0000 0.07675324 -0.59700531 1.76890394
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3446244004
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5600284758 1.6803368981 -2.7095144020
****************************************************
* *
* 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 Nov 4 22:24:02 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:24:04 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842000499E+02 -0.26225E-05 0.22254E-03
20 -0.5842001153E+02 -0.14248E-06 0.25745E-06
30 -0.5842001175E+02 -0.96866E-07 0.24075E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:26:47 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842001175E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014760670E+02 ( -0.40590E+00/electron)
hartree energy : 0.8018212169E+02 ( 0.32073E+01/electron)
exc-corr energy : -0.1343228787E+02 ( -0.53729E+00/electron)
ion-ion energy : 0.2791064547E+02 ( 0.55821E+01/ion)
kinetic (planewave) : 0.4033684828E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1910689838E+03 ( -0.76428E+01/electron)
V_nl (planewave) : -0.2348355491E+01 ( -0.93934E-01/electron)
V_Coul (planewave) : 0.1603642434E+03 ( 0.64146E+01/electron)
V_xc. (planewave) : -0.1743135904E+02 ( -0.69725E+00/electron)
Virial Coefficient : -0.1251571631E+01
orbital energies:
-0.8875273E-01 ( -2.415eV)
-0.1233362E+00 ( -3.356eV) -0.1145287E+00 ( -3.117eV)
-0.1626532E+00 ( -4.426eV) -0.1286914E+00 ( -3.502eV)
-0.1678796E+00 ( -4.568eV) -0.1593343E+00 ( -4.336eV)
-0.1953798E+00 ( -5.317eV) -0.1903733E+00 ( -5.180eV)
-0.2624290E+00 ( -7.141eV) -0.2534620E+00 ( -6.897eV)
-0.3551456E+00 ( -9.664eV) -0.3335060E+00 ( -9.075eV)
-0.3628188E+00 ( -9.873eV) -0.3547173E+00 ( -9.652eV)
-0.3691450E+00 ( -10.045eV) -0.3607210E+00 ( -9.816eV)
-0.4740442E+00 ( -12.900eV) -0.4604304E+00 ( -12.529eV)
-0.7487807E+00 ( -20.376eV) -0.7271137E+00 ( -19.786eV)
-0.8661549E+00 ( -23.569eV) -0.8576664E+00 ( -23.338eV)
-0.1019332E+01 ( -27.738eV) -0.1011211E+01 ( -27.517eV)
Total PSPW energy : -0.5842001175E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835968462E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75904994408157123
== Center of Charge ==
spin up ( 0.0012, 0.0343, -0.0041 )
spin down ( -0.0324, 0.0583, -0.0478 )
total ( -0.0149, 0.0458, -0.0251 )
ionic ( -0.0439, 0.0425, -0.0419 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7290, -0.0730, -0.4622 ) au
|mu| = 0.8663 au, 2.2017 Debye
Translation force removed: ( -0.00015 -0.00003 0.00002)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000696 0.000174 0.000283 )
2 N ( -0.000459 0.000089 -0.000306 )
3 O ( -0.000110 0.000237 -0.000036 )
4 O ( -0.000258 -0.000490 -0.000026 )
5 H ( 0.000588 0.000007 0.000378 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.133170E-02
|F|/nion = 0.266340E-03
max|Fatom|= 0.771486E-03 ( 0.040eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199866E+01
main loop : 0.162907E+03
epilogue : 0.706996E+00
total : 0.165612E+03
cputime/step: 0.319425E+01 ( 51 evalulations, 22 linesearches)
Time spent doing total step percent
total time : 0.165614E+03 0.324733E+01 100.0 %
i/o time : 0.126781E+01 0.248591E-01 0.8 %
FFTs : 0.241707E+02 0.473935E+00 14.6 %
dot products : 0.278196E+01 0.545483E-01 1.7 %
geodesic : 0.167197E+02 0.327838E+00 10.1 %
ffm_dgemm : 0.103623E+01 0.203183E-01 0.6 %
fmf_dgemm : 0.165460E+02 0.324432E+00 10.0 %
mmm_dgemm : 0.167251E-02 0.327942E-04 0.0 %
m_diagonalize : 0.354360E-02 0.694824E-04 0.0 %
exchange correlation : 0.527639E+02 0.103459E+01 31.9 %
local pseudopotentials : 0.462790E-01 0.907430E-03 0.0 %
non-local pseudopotentials : 0.121566E+02 0.238364E+00 7.3 %
hartree potentials : 0.135506E+00 0.265698E-02 0.1 %
ion-ion interaction : 0.720689E-01 0.141312E-02 0.0 %
structure factors : 0.297499E+00 0.583331E-02 0.2 %
phase factors : 0.281334E-04 0.551635E-06 0.0 %
masking and packing : 0.844545E+01 0.165597E+00 5.1 %
queue fft : 0.626797E+02 0.122901E+01 37.8 %
queue fft (serial) : 0.270027E+02 0.529466E+00 16.3 %
queue fft (message passing): 0.336144E+02 0.659106E+00 20.3 %
non-local psp FFM : 0.218207E+01 0.427856E-01 1.3 %
non-local psp FMF : 0.921250E+01 0.180637E+00 5.6 %
non-local psp FFM A : 0.364874E+00 0.715439E-02 0.2 %
non-local psp FFM B : 0.168800E+01 0.330981E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:26:48 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -58.42001175 -1.8D-05 0.00063 0.00029 0.01389 0.03559 14263.1
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 1.24016 0.00063
2 Stretch 2 3 1.22806 -0.00010
3 Stretch 2 4 2.13786 -0.00034
4 Stretch 4 5 0.95157 0.00022
5 Bend 1 2 3 123.69491 0.00003
6 Bend 1 2 4 110.88150 0.00017
7 Bend 2 4 5 83.93291 -0.00045
8 Bend 3 2 4 113.45625 -0.00008
9 Torsion 1 2 4 5 24.67781 0.00000
10 Torsion 3 2 4 5 169.04700 0.00017
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
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 Nov 4 22:26:48 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:26:50 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841990540E+02 -0.40755E-04 0.30759E-02
20 -0.5842000798E+02 -0.20170E-05 0.47722E-05
30 -0.5842001561E+02 -0.29464E-06 0.43485E-06
40 -0.5842001703E+02 -0.63811E-07 0.16607E-06
50 -0.5842001708E+02 -0.54128E-07 0.66915E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:31:50 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842001708E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1015487186E+02 ( -0.40619E+00/electron)
hartree energy : 0.8015408146E+02 ( 0.32062E+01/electron)
exc-corr energy : -0.1343335409E+02 ( -0.53733E+00/electron)
ion-ion energy : 0.2788955436E+02 ( 0.55779E+01/ion)
kinetic (planewave) : 0.4034351039E+02 ( 0.16137E+01/electron)
V_local (planewave) : -0.1910230076E+03 ( -0.76409E+01/electron)
V_nl (planewave) : -0.2350801566E+01 ( -0.94032E-01/electron)
V_Coul (planewave) : 0.1603081629E+03 ( 0.64123E+01/electron)
V_xc. (planewave) : -0.1743273597E+02 ( -0.69731E+00/electron)
Virial Coefficient : -0.1251710170E+01
orbital energies:
-0.8904558E-01 ( -2.423eV)
-0.1227829E+00 ( -3.341eV) -0.1140012E+00 ( -3.102eV)
-0.1619948E+00 ( -4.408eV) -0.1280444E+00 ( -3.484eV)
-0.1685598E+00 ( -4.587eV) -0.1598948E+00 ( -4.351eV)
-0.1959499E+00 ( -5.332eV) -0.1909687E+00 ( -5.197eV)
-0.2619176E+00 ( -7.127eV) -0.2529798E+00 ( -6.884eV)
-0.3557585E+00 ( -9.681eV) -0.3341177E+00 ( -9.092eV)
-0.3635965E+00 ( -9.894eV) -0.3554969E+00 ( -9.674eV)
-0.3697542E+00 ( -10.062eV) -0.3613007E+00 ( -9.832eV)
-0.4742387E+00 ( -12.905eV) -0.4606167E+00 ( -12.534eV)
-0.7482107E+00 ( -20.360eV) -0.7266467E+00 ( -19.773eV)
-0.8673505E+00 ( -23.602eV) -0.8588333E+00 ( -23.370eV)
-0.1020475E+01 ( -27.769eV) -0.1012336E+01 ( -27.547eV)
Total PSPW energy : -0.5842001708E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835968995E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75897681325621136
== Center of Charge ==
spin up ( 0.0019, 0.0296, -0.0080 )
spin down ( -0.0316, 0.0538, -0.0508 )
total ( -0.0142, 0.0412, -0.0286 )
ionic ( -0.0437, 0.0386, -0.0456 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7424, -0.0567, -0.4691 ) au
|mu| = 0.8800 au, 2.2365 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199950E+01
main loop : 0.300185E+03
epilogue : 0.717743E+00
total : 0.302903E+03
cputime/step: 0.319346E+01 ( 94 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.302904E+03 0.322238E+01 100.0 %
i/o time : 0.128029E+01 0.136202E-01 0.4 %
FFTs : 0.445780E+02 0.474234E+00 14.7 %
dot products : 0.482000E+01 0.512766E-01 1.6 %
geodesic : 0.312722E+02 0.332683E+00 10.3 %
ffm_dgemm : 0.193138E+01 0.205466E-01 0.6 %
fmf_dgemm : 0.308919E+02 0.328638E+00 10.2 %
mmm_dgemm : 0.319934E-02 0.340355E-04 0.0 %
m_diagonalize : 0.653837E-02 0.695571E-04 0.0 %
exchange correlation : 0.972567E+02 0.103465E+01 32.1 %
local pseudopotentials : 0.211630E-01 0.225138E-03 0.0 %
non-local pseudopotentials : 0.218364E+02 0.232302E+00 7.2 %
hartree potentials : 0.247122E+00 0.262896E-02 0.1 %
ion-ion interaction : 0.668747E-01 0.711433E-03 0.0 %
structure factors : 0.492670E+00 0.524117E-02 0.2 %
phase factors : 0.288486E-04 0.306901E-06 0.0 %
masking and packing : 0.155253E+02 0.165163E+00 5.1 %
queue fft : 0.115749E+03 0.123137E+01 38.2 %
queue fft (serial) : 0.497175E+02 0.528909E+00 16.4 %
queue fft (message passing): 0.622057E+02 0.661763E+00 20.5 %
non-local psp FFM : 0.402180E+01 0.427851E-01 1.3 %
non-local psp FMF : 0.169972E+02 0.180821E+00 5.6 %
non-local psp FFM A : 0.679305E+00 0.722665E-02 0.2 %
non-local psp FFM B : 0.310501E+01 0.330320E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:31:51 2018 <<<
Line search:
step= 1.00 grad=-2.8D-05 hess= 2.3D-05 energy= -58.420017 mode=downhill
new step= 0.62 predicted energy= -58.420020
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
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36279436 0.14628009 -0.17029528
2 N 7.0000 -0.17044574 -0.08930002 -0.40936444
3 O 8.0000 0.47417211 0.47653325 -1.28842586
4 O 8.0000 0.92525947 -0.36514116 1.41036831
5 H 1.0000 0.07650227 -0.59067559 1.77563978
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3220764523
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5562274619 1.5979554736 -2.7906226285
****************************************************
* *
* 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 Nov 4 22:31:51 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:31:53 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842000371E+02 -0.59367E-05 0.44877E-03
20 -0.5842001890E+02 -0.31690E-06 0.70207E-06
30 -0.5842001983E+02 -0.83661E-07 0.24369E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:35:01 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842001983E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1015231581E+02 ( -0.40609E+00/electron)
hartree energy : 0.8016451326E+02 ( 0.32066E+01/electron)
exc-corr energy : -0.1343291953E+02 ( -0.53732E+00/electron)
ion-ion energy : 0.2789755526E+02 ( 0.55795E+01/ion)
kinetic (planewave) : 0.4034089818E+02 ( 0.16136E+01/electron)
V_local (planewave) : -0.1910402123E+03 ( -0.76416E+01/electron)
V_nl (planewave) : -0.2349854697E+01 ( -0.93994E-01/electron)
V_Coul (planewave) : 0.1603290265E+03 ( 0.64132E+01/electron)
V_xc. (planewave) : -0.1743217351E+02 ( -0.69729E+00/electron)
Virial Coefficient : -0.1251663108E+01
orbital energies:
-0.8893261E-01 ( -2.420eV)
-0.1230122E+00 ( -3.347eV) -0.1142250E+00 ( -3.108eV)
-0.1622642E+00 ( -4.415eV) -0.1283229E+00 ( -3.492eV)
-0.1683066E+00 ( -4.580eV) -0.1596859E+00 ( -4.345eV)
-0.1957396E+00 ( -5.326eV) -0.1907367E+00 ( -5.190eV)
-0.2621297E+00 ( -7.133eV) -0.2531877E+00 ( -6.890eV)
-0.3555282E+00 ( -9.674eV) -0.3338832E+00 ( -9.085eV)
-0.3633015E+00 ( -9.886eV) -0.3551980E+00 ( -9.666eV)
-0.3695257E+00 ( -10.055eV) -0.3610849E+00 ( -9.826eV)
-0.4741693E+00 ( -12.903eV) -0.4605511E+00 ( -12.532eV)
-0.7484487E+00 ( -20.366eV) -0.7268529E+00 ( -19.779eV)
-0.8668970E+00 ( -23.590eV) -0.8583910E+00 ( -23.358eV)
-0.1020037E+01 ( -27.757eV) -0.1011904E+01 ( -27.536eV)
Total PSPW energy : -0.5842001983E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969269E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75898469034028082
== Center of Charge ==
spin up ( 0.0016, 0.0314, -0.0066 )
spin down ( -0.0319, 0.0555, -0.0496 )
total ( -0.0145, 0.0430, -0.0273 )
ionic ( -0.0438, 0.0401, -0.0442 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7373, -0.0629, -0.4666 ) au
|mu| = 0.8748 au, 2.2234 Debye
Translation force removed: ( -0.00010 0.00006 0.00002)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000478 0.000460 0.000280 )
2 N ( 0.000492 -0.000297 -0.000019 )
3 O ( -0.000131 0.000023 -0.000023 )
4 O ( 0.000168 -0.000200 -0.000282 )
5 H ( 0.000083 -0.000187 0.000330 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.107921E-02
|F|/nion = 0.215842E-03
max|Fatom|= 0.719673E-03 ( 0.037eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199806E+01
main loop : 0.188851E+03
epilogue : 0.710117E+00
total : 0.191559E+03
cputime/step: 0.320087E+01 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.191561E+03 0.324680E+01 100.0 %
i/o time : 0.127187E+01 0.215572E-01 0.7 %
FFTs : 0.279716E+02 0.474095E+00 14.6 %
dot products : 0.320092E+01 0.542529E-01 1.7 %
geodesic : 0.197527E+02 0.334791E+00 10.3 %
ffm_dgemm : 0.122314E+01 0.207312E-01 0.6 %
fmf_dgemm : 0.195382E+02 0.331156E+00 10.2 %
mmm_dgemm : 0.196552E-02 0.333139E-04 0.0 %
m_diagonalize : 0.423096E-02 0.717112E-04 0.0 %
exchange correlation : 0.610236E+02 0.103430E+01 31.9 %
local pseudopotentials : 0.463912E-01 0.786292E-03 0.0 %
non-local pseudopotentials : 0.140185E+02 0.237602E+00 7.3 %
hartree potentials : 0.157527E+00 0.266995E-02 0.1 %
ion-ion interaction : 0.714571E-01 0.121114E-02 0.0 %
structure factors : 0.336363E+00 0.570106E-02 0.2 %
phase factors : 0.281334E-04 0.476837E-06 0.0 %
masking and packing : 0.977354E+01 0.165653E+00 5.1 %
queue fft : 0.725385E+02 0.122947E+01 37.9 %
queue fft (serial) : 0.311827E+02 0.528520E+00 16.3 %
queue fft (message passing): 0.389472E+02 0.660122E+00 20.3 %
non-local psp FFM : 0.252243E+01 0.427531E-01 1.3 %
non-local psp FMF : 0.106658E+02 0.180776E+00 5.6 %
non-local psp FFM A : 0.428396E+00 0.726094E-02 0.2 %
non-local psp FFM B : 0.194591E+01 0.329815E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:35:02 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -58.42001983 -8.1D-06 0.00051 0.00020 0.00678 0.01390 14757.6
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 1.23869 -0.00051
2 Stretch 2 3 1.22819 -0.00005
3 Stretch 2 4 2.14198 -0.00008
4 Stretch 4 5 0.95115 -0.00019
5 Bend 1 2 3 123.76150 0.00009
6 Bend 1 2 4 110.66647 -0.00004
7 Bend 2 4 5 84.27932 -0.00024
8 Bend 3 2 4 113.50982 0.00002
9 Torsion 1 2 4 5 23.64795 -0.00007
10 Torsion 3 2 4 5 167.92133 0.00007
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
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 Nov 4 22:35:02 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:35:04 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842001306E+02 -0.24206E-05 0.19638E-03
20 -0.5842001958E+02 -0.21289E-06 0.26840E-06
30 -0.5842002091E+02 -0.77575E-07 0.22749E-06
40 -0.5842002098E+02 -0.69241E-07 0.15711E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:38:51 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002098E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014849968E+02 ( -0.40594E+00/electron)
hartree energy : 0.8018686644E+02 ( 0.32075E+01/electron)
exc-corr energy : -0.1343274293E+02 ( -0.53731E+00/electron)
ion-ion energy : 0.2791613207E+02 ( 0.55832E+01/ion)
kinetic (planewave) : 0.4033959039E+02 ( 0.16136E+01/electron)
V_local (planewave) : -0.1910804151E+03 ( -0.76432E+01/electron)
V_nl (planewave) : -0.2349451819E+01 ( -0.93978E-01/electron)
V_Coul (planewave) : 0.1603737329E+03 ( 0.64149E+01/electron)
V_xc. (planewave) : -0.1743195601E+02 ( -0.69728E+00/electron)
Virial Coefficient : -0.1251576667E+01
orbital energies:
-0.8884682E-01 ( -2.418eV)
-0.1230425E+00 ( -3.348eV) -0.1142762E+00 ( -3.110eV)
-0.1621866E+00 ( -4.413eV) -0.1283602E+00 ( -3.493eV)
-0.1680827E+00 ( -4.574eV) -0.1594383E+00 ( -4.339eV)
-0.1954968E+00 ( -5.320eV) -0.1904607E+00 ( -5.183eV)
-0.2621564E+00 ( -7.134eV) -0.2532313E+00 ( -6.891eV)
-0.3553695E+00 ( -9.670eV) -0.3336660E+00 ( -9.080eV)
-0.3630541E+00 ( -9.879eV) -0.3549590E+00 ( -9.659eV)
-0.3693050E+00 ( -10.049eV) -0.3608467E+00 ( -9.819eV)
-0.4740583E+00 ( -12.900eV) -0.4604034E+00 ( -12.528eV)
-0.7484701E+00 ( -20.367eV) -0.7269236E+00 ( -19.781eV)
-0.8665570E+00 ( -23.580eV) -0.8580324E+00 ( -23.348eV)
-0.1019710E+01 ( -27.748eV) -0.1011566E+01 ( -27.526eV)
Total PSPW energy : -0.5842002098E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969384E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75895819432117051
== Center of Charge ==
spin up ( 0.0012, 0.0315, -0.0081 )
spin down ( -0.0322, 0.0556, -0.0508 )
total ( -0.0148, 0.0431, -0.0286 )
ionic ( -0.0440, 0.0401, -0.0453 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7342, -0.0646, -0.4610 ) au
|mu| = 0.8694 au, 2.2096 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199863E+01
main loop : 0.226636E+03
epilogue : 0.713449E+00
total : 0.229348E+03
cputime/step: 0.319205E+01 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.229349E+03 0.323027E+01 100.0 %
i/o time : 0.127573E+01 0.179680E-01 0.6 %
FFTs : 0.337048E+02 0.474716E+00 14.7 %
dot products : 0.364060E+01 0.512761E-01 1.6 %
geodesic : 0.235666E+02 0.331923E+00 10.3 %
ffm_dgemm : 0.146190E+01 0.205901E-01 0.6 %
fmf_dgemm : 0.232957E+02 0.328108E+00 10.2 %
mmm_dgemm : 0.242567E-02 0.341644E-04 0.0 %
m_diagonalize : 0.492237E-02 0.693291E-04 0.0 %
exchange correlation : 0.734560E+02 0.103459E+01 32.0 %
local pseudopotentials : 0.211220E-01 0.297493E-03 0.0 %
non-local pseudopotentials : 0.164932E+02 0.232298E+00 7.2 %
hartree potentials : 0.187836E+00 0.264558E-02 0.1 %
ion-ion interaction : 0.535369E-01 0.754041E-03 0.0 %
structure factors : 0.374587E+00 0.527587E-02 0.2 %
phase factors : 0.276566E-04 0.389529E-06 0.0 %
masking and packing : 0.117535E+02 0.165542E+00 5.1 %
queue fft : 0.873270E+02 0.122996E+01 38.1 %
queue fft (serial) : 0.375080E+02 0.528282E+00 16.4 %
queue fft (message passing): 0.469124E+02 0.660738E+00 20.5 %
non-local psp FFM : 0.304009E+01 0.428182E-01 1.3 %
non-local psp FMF : 0.128385E+02 0.180824E+00 5.6 %
non-local psp FFM A : 0.518690E+00 0.730550E-02 0.2 %
non-local psp FFM B : 0.234251E+01 0.329931E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:38:52 2018 <<<
Line search:
step= 1.00 grad=-3.7D-06 hess= 2.5D-06 energy= -58.420021 mode=downhill
new step= 0.73 predicted energy= -58.420021
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
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36237699 0.14632619 -0.16993036
2 N 7.0000 -0.17024051 -0.09033173 -0.41013092
3 O 8.0000 0.47460769 0.47728700 -1.28800557
4 O 8.0000 0.92383644 -0.36506313 1.40812193
5 H 1.0000 0.07686711 -0.59052177 1.77786742
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3488777303
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5614414357 1.5978703115 -2.8186416075
****************************************************
* *
* 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 Nov 4 22:38:52 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:38:54 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842002071E+02 -0.19451E-06 0.14703E-04
20 -0.5842002104E+02 -0.83046E-07 0.69655E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:40:32 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002104E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014934734E+02 ( -0.40597E+00/electron)
hartree energy : 0.8018094508E+02 ( 0.32072E+01/electron)
exc-corr energy : -0.1343280314E+02 ( -0.53731E+00/electron)
ion-ion energy : 0.2791104309E+02 ( 0.55822E+01/ion)
kinetic (planewave) : 0.4033999370E+02 ( 0.16136E+01/electron)
V_local (planewave) : -0.1910695953E+03 ( -0.76428E+01/electron)
V_nl (planewave) : -0.2349604468E+01 ( -0.93984E-01/electron)
V_Coul (planewave) : 0.1603618902E+03 ( 0.64145E+01/electron)
V_xc. (planewave) : -0.1743203144E+02 ( -0.69728E+00/electron)
Virial Coefficient : -0.1251595164E+01
orbital energies:
-0.8886353E-01 ( -2.418eV)
-0.1230542E+00 ( -3.349eV) -0.1142875E+00 ( -3.110eV)
-0.1622135E+00 ( -4.414eV) -0.1283741E+00 ( -3.493eV)
-0.1681193E+00 ( -4.575eV) -0.1594812E+00 ( -4.340eV)
-0.1955407E+00 ( -5.321eV) -0.1904964E+00 ( -5.184eV)
-0.2621676E+00 ( -7.134eV) -0.2532474E+00 ( -6.891eV)
-0.3553996E+00 ( -9.671eV) -0.3337054E+00 ( -9.081eV)
-0.3631046E+00 ( -9.881eV) -0.3550015E+00 ( -9.660eV)
-0.3693405E+00 ( -10.050eV) -0.3608863E+00 ( -9.820eV)
-0.4740680E+00 ( -12.900eV) -0.4604195E+00 ( -12.529eV)
-0.7484877E+00 ( -20.368eV) -0.7269415E+00 ( -19.781eV)
-0.8666288E+00 ( -23.582eV) -0.8581060E+00 ( -23.350eV)
-0.1019778E+01 ( -27.750eV) -0.1011634E+01 ( -27.528eV)
Total PSPW energy : -0.5842002104E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969391E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75896695656628488
== Center of Charge ==
spin up ( 0.0013, 0.0315, -0.0078 )
spin down ( -0.0321, 0.0556, -0.0505 )
total ( -0.0147, 0.0431, -0.0283 )
ionic ( -0.0439, 0.0401, -0.0450 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7344, -0.0645, -0.4613 ) au
|mu| = 0.8697 au, 2.2104 Debye
Translation force removed: ( -0.00009 0.00005 0.00003)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000370 0.000307 0.000197 )
2 N ( 0.000269 -0.000086 0.000080 )
3 O ( -0.000090 0.000029 -0.000046 )
4 O ( 0.000212 -0.000241 -0.000251 )
5 H ( 0.000100 -0.000151 0.000244 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.791627E-03
|F|/nion = 0.158325E-03
max|Fatom|= 0.519940E-03 ( 0.027eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.203587E+01
main loop : 0.988834E+02
epilogue : 0.724749E+00
total : 0.101644E+03
cputime/step: 0.318979E+01 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.101646E+03 0.327889E+01 100.0 %
i/o time : 0.128668E+01 0.415058E-01 1.3 %
FFTs : 0.147007E+02 0.474215E+00 14.5 %
dot products : 0.174854E+01 0.564045E-01 1.7 %
geodesic : 0.987295E+01 0.318482E+00 9.7 %
ffm_dgemm : 0.616094E+00 0.198740E-01 0.6 %
fmf_dgemm : 0.979494E+01 0.315966E+00 9.6 %
mmm_dgemm : 0.102186E-02 0.329633E-04 0.0 %
m_diagonalize : 0.217437E-02 0.701409E-04 0.0 %
exchange correlation : 0.320661E+02 0.103439E+01 31.5 %
local pseudopotentials : 0.464699E-01 0.149903E-02 0.0 %
non-local pseudopotentials : 0.751513E+01 0.242424E+00 7.4 %
hartree potentials : 0.842068E-01 0.271635E-02 0.1 %
ion-ion interaction : 0.581734E-01 0.187656E-02 0.1 %
structure factors : 0.193911E+00 0.625518E-02 0.2 %
phase factors : 0.288476E-04 0.930569E-06 0.0 %
masking and packing : 0.523757E+01 0.168954E+00 5.2 %
queue fft : 0.381172E+02 0.122959E+01 37.5 %
queue fft (serial) : 0.163932E+02 0.528812E+00 16.1 %
queue fft (message passing): 0.204613E+02 0.660040E+00 20.1 %
non-local psp FFM : 0.132510E+01 0.427452E-01 1.3 %
non-local psp FMF : 0.560476E+01 0.180799E+00 5.5 %
non-local psp FFM A : 0.224541E+00 0.724326E-02 0.2 %
non-local psp FFM B : 0.102269E+01 0.329901E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:40:33 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -58.42002104 -1.2D-06 0.00037 0.00015 0.00190 0.00424 15088.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23891 -0.00037
2 Stretch 2 3 1.22829 -0.00007
3 Stretch 2 4 2.13975 -0.00009
4 Stretch 4 5 0.95126 -0.00015
5 Bend 1 2 3 123.74332 0.00006
6 Bend 1 2 4 110.59644 -0.00011
7 Bend 2 4 5 84.57556 -0.00018
8 Bend 3 2 4 113.46735 0.00002
9 Torsion 1 2 4 5 23.65646 0.00002
10 Torsion 3 2 4 5 167.75830 0.00001
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 Nov 4 22:40:33 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:40:35 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841999907E+02 -0.68914E-05 0.52778E-03
20 -0.5842001672E+02 -0.44770E-06 0.60633E-06
30 -0.5842001875E+02 -0.86802E-07 0.20150E-06
40 -0.5842001882E+02 -0.74299E-07 0.95621E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:44:22 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842001882E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014477207E+02 ( -0.40579E+00/electron)
hartree energy : 0.8017432089E+02 ( 0.32070E+01/electron)
exc-corr energy : -0.1343188807E+02 ( -0.53728E+00/electron)
ion-ion energy : 0.2790013415E+02 ( 0.55800E+01/ion)
kinetic (planewave) : 0.4033545444E+02 ( 0.16134E+01/electron)
V_local (planewave) : -0.1910498352E+03 ( -0.76420E+01/electron)
V_nl (planewave) : -0.2348205071E+01 ( -0.93928E-01/electron)
V_Coul (planewave) : 0.1603486418E+03 ( 0.64139E+01/electron)
V_xc. (planewave) : -0.1743082806E+02 ( -0.69723E+00/electron)
Virial Coefficient : -0.1251510048E+01
orbital energies:
-0.8886649E-01 ( -2.418eV)
-0.1230968E+00 ( -3.350eV) -0.1143400E+00 ( -3.111eV)
-0.1621329E+00 ( -4.412eV) -0.1284269E+00 ( -3.495eV)
-0.1679168E+00 ( -4.569eV) -0.1592298E+00 ( -4.333eV)
-0.1953109E+00 ( -5.315eV) -0.1902640E+00 ( -5.177eV)
-0.2621480E+00 ( -7.133eV) -0.2532351E+00 ( -6.891eV)
-0.3551682E+00 ( -9.665eV) -0.3334135E+00 ( -9.073eV)
-0.3627762E+00 ( -9.872eV) -0.3546952E+00 ( -9.652eV)
-0.3691260E+00 ( -10.045eV) -0.3606489E+00 ( -9.814eV)
-0.4740505E+00 ( -12.900eV) -0.4603683E+00 ( -12.527eV)
-0.7484170E+00 ( -20.366eV) -0.7269083E+00 ( -19.780eV)
-0.8661386E+00 ( -23.569eV) -0.8575998E+00 ( -23.337eV)
-0.1019324E+01 ( -27.737eV) -0.1011170E+01 ( -27.516eV)
Total PSPW energy : -0.5842001882E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969169E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75895863173079547
== Center of Charge ==
spin up ( 0.0003, 0.0305, -0.0114 )
spin down ( -0.0329, 0.0547, -0.0536 )
total ( -0.0156, 0.0421, -0.0317 )
ionic ( -0.0447, 0.0393, -0.0481 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7318, -0.0613, -0.4554 ) au
|mu| = 0.8641 au, 2.1963 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199971E+01
main loop : 0.226688E+03
epilogue : 0.731645E+00
total : 0.229419E+03
cputime/step: 0.319278E+01 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.229421E+03 0.323128E+01 100.0 %
i/o time : 0.129403E+01 0.182258E-01 0.6 %
FFTs : 0.336811E+02 0.474382E+00 14.7 %
dot products : 0.362968E+01 0.511223E-01 1.6 %
geodesic : 0.235715E+02 0.331993E+00 10.3 %
ffm_dgemm : 0.145857E+01 0.205432E-01 0.6 %
fmf_dgemm : 0.233039E+02 0.328223E+00 10.2 %
mmm_dgemm : 0.248528E-02 0.350039E-04 0.0 %
m_diagonalize : 0.504086E-02 0.709981E-04 0.0 %
exchange correlation : 0.734729E+02 0.103483E+01 32.0 %
local pseudopotentials : 0.212240E-01 0.298930E-03 0.0 %
non-local pseudopotentials : 0.164998E+02 0.232392E+00 7.2 %
hartree potentials : 0.188019E+00 0.264815E-02 0.1 %
ion-ion interaction : 0.538218E-01 0.758054E-03 0.0 %
structure factors : 0.377680E+00 0.531944E-02 0.2 %
phase factors : 0.269413E-04 0.379455E-06 0.0 %
masking and packing : 0.117187E+02 0.165052E+00 5.1 %
queue fft : 0.873255E+02 0.122994E+01 38.1 %
queue fft (serial) : 0.375552E+02 0.528946E+00 16.4 %
queue fft (message passing): 0.468731E+02 0.660185E+00 20.4 %
non-local psp FFM : 0.303346E+01 0.427248E-01 1.3 %
non-local psp FMF : 0.128411E+02 0.180861E+00 5.6 %
non-local psp FFM A : 0.513614E+00 0.723400E-02 0.2 %
non-local psp FFM B : 0.234125E+01 0.329754E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:44:23 2018 <<<
Line search:
step= 1.00 grad=-5.4D-06 hess= 7.6D-06 energy= -58.420019 mode=bracket
new step= 0.35 predicted energy= -58.420022
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36263592 0.14605687 -0.17079664
2 N 7.0000 -0.17021162 -0.09059971 -0.41088719
3 O 8.0000 0.47471520 0.47823079 -1.28803180
4 O 8.0000 0.92330668 -0.36625583 1.40680450
5 H 1.0000 0.07751940 -0.58973556 1.78083362
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3438075668
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5701245678 1.5879766726 -2.8564496394
****************************************************
* *
* 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 Nov 4 22:44:23 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:44:25 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842001297E+02 -0.29802E-05 0.22032E-03
20 -0.5842002086E+02 -0.18756E-06 0.27292E-06
30 -0.5842002133E+02 -0.82883E-07 0.14931E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:47:20 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002133E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014765934E+02 ( -0.40591E+00/electron)
hartree energy : 0.8017864901E+02 ( 0.32071E+01/electron)
exc-corr energy : -0.1343247486E+02 ( -0.53730E+00/electron)
ion-ion energy : 0.2790716205E+02 ( 0.55814E+01/ion)
kinetic (planewave) : 0.4033836674E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1910626236E+03 ( -0.76425E+01/electron)
V_nl (planewave) : -0.2349100676E+01 ( -0.93964E-01/electron)
V_Coul (planewave) : 0.1603572980E+03 ( 0.64143E+01/electron)
V_xc. (planewave) : -0.1743159984E+02 ( -0.69726E+00/electron)
Virial Coefficient : -0.1251563466E+01
orbital energies:
-0.8885945E-01 ( -2.418eV)
-0.1230758E+00 ( -3.349eV) -0.1143227E+00 ( -3.111eV)
-0.1621889E+00 ( -4.413eV) -0.1284173E+00 ( -3.494eV)
-0.1680432E+00 ( -4.573eV) -0.1593840E+00 ( -4.337eV)
-0.1954501E+00 ( -5.319eV) -0.1903939E+00 ( -5.181eV)
-0.2621649E+00 ( -7.134eV) -0.2532626E+00 ( -6.892eV)
-0.3553059E+00 ( -9.668eV) -0.3335862E+00 ( -9.077eV)
-0.3629816E+00 ( -9.877eV) -0.3548786E+00 ( -9.657eV)
-0.3692575E+00 ( -10.048eV) -0.3607919E+00 ( -9.818eV)
-0.4740555E+00 ( -12.900eV) -0.4603903E+00 ( -12.528eV)
-0.7484724E+00 ( -20.367eV) -0.7269594E+00 ( -19.782eV)
-0.8664451E+00 ( -23.577eV) -0.8579128E+00 ( -23.345eV)
-0.1019605E+01 ( -27.745eV) -0.1011454E+01 ( -27.523eV)
Total PSPW energy : -0.5842002133E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969420E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75898023657398284
== Center of Charge ==
spin up ( 0.0009, 0.0312, -0.0091 )
spin down ( -0.0323, 0.0552, -0.0515 )
total ( -0.0151, 0.0427, -0.0295 )
ionic ( -0.0442, 0.0398, -0.0461 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7334, -0.0633, -0.4595 ) au
|mu| = 0.8678 au, 2.2055 Debye
Translation force removed: ( -0.00009 0.00003 0.00009)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000133 0.000263 0.000188 )
2 N ( -0.000029 0.000118 0.000070 )
3 O ( -0.000060 -0.000169 0.000020 )
4 O ( 0.000200 -0.000186 -0.000274 )
5 H ( 0.000154 -0.000093 0.000034 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.597933E-03
|F|/nion = 0.119587E-03
max|Fatom|= 0.386669E-03 ( 0.020eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.200028E+01
main loop : 0.175981E+03
epilogue : 0.730052E+00
total : 0.178712E+03
cputime/step: 0.319966E+01 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.178713E+03 0.324933E+01 100.0 %
i/o time : 0.129340E+01 0.235163E-01 0.7 %
FFTs : 0.260917E+02 0.474394E+00 14.6 %
dot products : 0.298769E+01 0.543217E-01 1.7 %
geodesic : 0.182483E+02 0.331787E+00 10.2 %
ffm_dgemm : 0.113118E+01 0.205669E-01 0.6 %
fmf_dgemm : 0.180537E+02 0.328248E+00 10.1 %
mmm_dgemm : 0.186229E-02 0.338598E-04 0.0 %
m_diagonalize : 0.388835E-02 0.706973E-04 0.0 %
exchange correlation : 0.569228E+02 0.103496E+01 31.9 %
local pseudopotentials : 0.465400E-01 0.846182E-03 0.0 %
non-local pseudopotentials : 0.130894E+02 0.237989E+00 7.3 %
hartree potentials : 0.146955E+00 0.267191E-02 0.1 %
ion-ion interaction : 0.715311E-01 0.130056E-02 0.0 %
structure factors : 0.317513E+00 0.577297E-02 0.2 %
phase factors : 0.281334E-04 0.511516E-06 0.0 %
masking and packing : 0.912709E+01 0.165947E+00 5.1 %
queue fft : 0.676600E+02 0.123018E+01 37.9 %
queue fft (serial) : 0.290977E+02 0.529048E+00 16.3 %
queue fft (message passing): 0.363204E+02 0.660371E+00 20.3 %
non-local psp FFM : 0.234534E+01 0.426426E-01 1.3 %
non-local psp FMF : 0.994787E+01 0.180870E+00 5.6 %
non-local psp FFM A : 0.394281E+00 0.716875E-02 0.2 %
non-local psp FFM B : 0.181213E+01 0.329478E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:47:22 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -58.42002133 -2.9D-07 0.00012 0.00007 0.00193 0.00558 15496.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23916 -0.00012
2 Stretch 2 3 1.22837 0.00007
3 Stretch 2 4 2.13911 0.00005
4 Stretch 4 5 0.95142 -0.00004
5 Bend 1 2 3 123.72033 -0.00003
6 Bend 1 2 4 110.60314 -0.00010
7 Bend 2 4 5 84.82949 -0.00004
8 Bend 3 2 4 113.45689 0.00008
9 Torsion 1 2 4 5 23.48004 0.00003
10 Torsion 3 2 4 5 167.53939 -0.00005
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 Nov 4 22:47:22 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:47:24 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842001901E+02 -0.10128E-05 0.87200E-04
20 -0.5842002144E+02 -0.85904E-07 0.80422E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:49:34 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002144E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014572633E+02 ( -0.40583E+00/electron)
hartree energy : 0.8019313431E+02 ( 0.32077E+01/electron)
exc-corr energy : -0.1343243491E+02 ( -0.53730E+00/electron)
ion-ion energy : 0.2791971455E+02 ( 0.55839E+01/ion)
kinetic (planewave) : 0.4033784659E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1910893771E+03 ( -0.76436E+01/electron)
V_nl (planewave) : -0.2348904923E+01 ( -0.93956E-01/electron)
V_Coul (planewave) : 0.1603862686E+03 ( 0.64155E+01/electron)
V_xc. (planewave) : -0.1743155956E+02 ( -0.69726E+00/electron)
Virial Coefficient : -0.1251518789E+01
orbital energies:
-0.8864209E-01 ( -2.412eV)
-0.1231109E+00 ( -3.350eV) -0.1143607E+00 ( -3.112eV)
-0.1621961E+00 ( -4.414eV) -0.1284930E+00 ( -3.497eV)
-0.1679262E+00 ( -4.570eV) -0.1592675E+00 ( -4.334eV)
-0.1953327E+00 ( -5.315eV) -0.1902701E+00 ( -5.178eV)
-0.2621885E+00 ( -7.135eV) -0.2532802E+00 ( -6.892eV)
-0.3552371E+00 ( -9.667eV) -0.3334761E+00 ( -9.074eV)
-0.3628572E+00 ( -9.874eV) -0.3547634E+00 ( -9.654eV)
-0.3691435E+00 ( -10.045eV) -0.3606768E+00 ( -9.815eV)
-0.4739854E+00 ( -12.898eV) -0.4603099E+00 ( -12.526eV)
-0.7484856E+00 ( -20.367eV) -0.7269869E+00 ( -19.782eV)
-0.8662783E+00 ( -23.573eV) -0.8577453E+00 ( -23.341eV)
-0.1019434E+01 ( -27.740eV) -0.1011279E+01 ( -27.519eV)
Total PSPW energy : -0.5842002144E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969431E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75897680573542203
== Center of Charge ==
spin up ( 0.0005, 0.0315, -0.0099 )
spin down ( -0.0327, 0.0555, -0.0521 )
total ( -0.0154, 0.0430, -0.0301 )
ionic ( -0.0445, 0.0400, -0.0467 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7320, -0.0644, -0.4568 ) au
|mu| = 0.8653 au, 2.1992 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.200014E+01
main loop : 0.130929E+03
epilogue : 0.714047E+00
total : 0.133643E+03
cputime/step: 0.319339E+01 ( 41 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.133645E+03 0.325962E+01 100.0 %
i/o time : 0.127730E+01 0.311537E-01 1.0 %
FFTs : 0.194209E+02 0.473680E+00 14.5 %
dot products : 0.210258E+01 0.512823E-01 1.6 %
geodesic : 0.136747E+02 0.333529E+00 10.2 %
ffm_dgemm : 0.850451E+00 0.207427E-01 0.6 %
fmf_dgemm : 0.135444E+02 0.330351E+00 10.1 %
mmm_dgemm : 0.137067E-02 0.334309E-04 0.0 %
m_diagonalize : 0.294446E-02 0.718161E-04 0.0 %
exchange correlation : 0.424067E+02 0.103431E+01 31.7 %
local pseudopotentials : 0.211411E-01 0.515635E-03 0.0 %
non-local pseudopotentials : 0.951827E+01 0.232153E+00 7.1 %
hartree potentials : 0.111104E+00 0.270987E-02 0.1 %
ion-ion interaction : 0.267601E-01 0.652685E-03 0.0 %
structure factors : 0.219082E+00 0.534346E-02 0.2 %
phase factors : 0.290861E-04 0.709416E-06 0.0 %
masking and packing : 0.684672E+01 0.166993E+00 5.1 %
queue fft : 0.504079E+02 0.122946E+01 37.7 %
queue fft (serial) : 0.216904E+02 0.529035E+00 16.2 %
queue fft (message passing): 0.270503E+02 0.659762E+00 20.2 %
non-local psp FFM : 0.175047E+01 0.426943E-01 1.3 %
non-local psp FMF : 0.740691E+01 0.180656E+00 5.5 %
non-local psp FFM A : 0.294638E+00 0.718630E-02 0.2 %
non-local psp FFM B : 0.135265E+01 0.329916E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:49:35 2018 <<<
Line search:
step= 1.00 grad=-1.1D-06 hess= 9.4D-07 energy= -58.420021 mode=downhill
new step= 0.56 predicted energy= -58.420022
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36295805 0.14619342 -0.17118726
2 N 7.0000 -0.17027424 -0.09057609 -0.41064370
3 O 8.0000 0.47509735 0.47804698 -1.28754557
4 O 8.0000 0.92284563 -0.36588657 1.40570522
5 H 1.0000 0.07798306 -0.59008118 1.78159381
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3577912536
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5761395157 1.5925039549 -2.8669656315
****************************************************
* *
* 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 Nov 4 22:49:35 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:49:37 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842002148E+02 -0.18682E-06 0.16826E-04
20 -0.5842002169E+02 -0.79957E-07 0.37426E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:51:09 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002169E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014649119E+02 ( -0.40586E+00/electron)
hartree energy : 0.8018684999E+02 ( 0.32075E+01/electron)
exc-corr energy : -0.1343245292E+02 ( -0.53730E+00/electron)
ion-ion energy : 0.2791419405E+02 ( 0.55828E+01/ion)
kinetic (planewave) : 0.4033807703E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1910776627E+03 ( -0.76431E+01/electron)
V_nl (planewave) : -0.2349027190E+01 ( -0.93961E-01/electron)
V_Coul (planewave) : 0.1603737000E+03 ( 0.64149E+01/electron)
V_xc. (planewave) : -0.1743157835E+02 ( -0.69726E+00/electron)
Virial Coefficient : -0.1251536313E+01
orbital energies:
-0.8874212E-01 ( -2.415eV)
-0.1230994E+00 ( -3.350eV) -0.1143504E+00 ( -3.112eV)
-0.1621875E+00 ( -4.413eV) -0.1284620E+00 ( -3.496eV)
-0.1679660E+00 ( -4.571eV) -0.1593074E+00 ( -4.335eV)
-0.1953712E+00 ( -5.316eV) -0.1903101E+00 ( -5.179eV)
-0.2621811E+00 ( -7.134eV) -0.2532783E+00 ( -6.892eV)
-0.3552690E+00 ( -9.667eV) -0.3335203E+00 ( -9.076eV)
-0.3629112E+00 ( -9.875eV) -0.3548092E+00 ( -9.655eV)
-0.3691846E+00 ( -10.046eV) -0.3607166E+00 ( -9.816eV)
-0.4740112E+00 ( -12.899eV) -0.4603345E+00 ( -12.526eV)
-0.7484800E+00 ( -20.367eV) -0.7269815E+00 ( -19.782eV)
-0.8663459E+00 ( -23.575eV) -0.8578120E+00 ( -23.342eV)
-0.1019508E+01 ( -27.742eV) -0.1011352E+01 ( -27.521eV)
Total PSPW energy : -0.5842002169E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969456E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75897922592471012
== Center of Charge ==
spin up ( 0.0006, 0.0313, -0.0096 )
spin down ( -0.0325, 0.0554, -0.0519 )
total ( -0.0153, 0.0429, -0.0299 )
ionic ( -0.0444, 0.0399, -0.0464 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7317, -0.0643, -0.4573 ) au
|mu| = 0.8653 au, 2.1991 Debye
Translation force removed: ( -0.00014 0.00003 0.00006)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000098 0.000283 0.000016 )
2 N ( -0.000165 0.000143 0.000066 )
3 O ( 0.000034 -0.000171 0.000062 )
4 O ( 0.000178 -0.000228 -0.000133 )
5 H ( 0.000247 -0.000076 -0.000023 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.587429E-03
|F|/nion = 0.117486E-03
max|Fatom|= 0.318384E-03 ( 0.016eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199958E+01
main loop : 0.923880E+02
epilogue : 0.710671E+00
total : 0.950982E+02
cputime/step: 0.318579E+01 ( 29 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.950998E+02 0.327930E+01 100.0 %
i/o time : 0.127432E+01 0.439422E-01 1.3 %
FFTs : 0.137561E+02 0.474349E+00 14.5 %
dot products : 0.164246E+01 0.566365E-01 1.7 %
geodesic : 0.911398E+01 0.314275E+00 9.6 %
ffm_dgemm : 0.569321E+00 0.196317E-01 0.6 %
fmf_dgemm : 0.904653E+01 0.311949E+00 9.5 %
mmm_dgemm : 0.923395E-03 0.318412E-04 0.0 %
m_diagonalize : 0.205850E-02 0.709828E-04 0.0 %
exchange correlation : 0.299977E+02 0.103440E+01 31.5 %
local pseudopotentials : 0.464282E-01 0.160097E-02 0.0 %
non-local pseudopotentials : 0.704753E+01 0.243018E+00 7.4 %
hartree potentials : 0.788209E-01 0.271796E-02 0.1 %
ion-ion interaction : 0.583346E-01 0.201154E-02 0.1 %
structure factors : 0.185069E+00 0.638170E-02 0.2 %
phase factors : 0.300407E-04 0.103589E-05 0.0 %
masking and packing : 0.490896E+01 0.169274E+00 5.2 %
queue fft : 0.356538E+02 0.122944E+01 37.5 %
queue fft (serial) : 0.153417E+02 0.529023E+00 16.1 %
queue fft (message passing): 0.191309E+02 0.659687E+00 20.1 %
non-local psp FFM : 0.123846E+01 0.427055E-01 1.3 %
non-local psp FMF : 0.524239E+01 0.180772E+00 5.5 %
non-local psp FFM A : 0.209555E+00 0.722602E-02 0.2 %
non-local psp FFM B : 0.955813E+00 0.329591E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:51:10 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -58.42002169 -3.6D-07 0.00023 0.00011 0.00088 0.00208 15725.5
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23931 -0.00009
2 Stretch 2 3 1.22833 0.00008
3 Stretch 2 4 2.13772 -0.00009
4 Stretch 4 5 0.95150 0.00010
5 Bend 1 2 3 123.71995 -0.00000
6 Bend 1 2 4 110.64303 -0.00023
7 Bend 2 4 5 84.94937 -0.00005
8 Bend 3 2 4 113.42378 0.00015
9 Torsion 1 2 4 5 23.50749 0.00003
10 Torsion 3 2 4 5 167.57535 -0.00007
Restricting large step in mode 1 eval= 1.2D-04 step= 9.2D-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
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 Nov 4 22:51:10 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:51:12 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841639930E+02 -0.10493E-02 0.84502E-01
- 10 steepest descent iterations performed
20 -0.5841934684E+02 -0.37910E-04 0.11193E-03
30 -0.5841954731E+02 -0.68054E-05 0.15791E-04
40 -0.5841957821E+02 -0.15017E-05 0.17663E-05
50 -0.5841958655E+02 -0.65827E-06 0.88775E-06
60 -0.5841958938E+02 -0.12555E-06 0.36386E-06
70 -0.5841958959E+02 -0.97037E-07 0.38612E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 22:59:11 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5841958959E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1008989949E+02 ( -0.40360E+00/electron)
hartree energy : 0.8057631829E+02 ( 0.32231E+01/electron)
exc-corr energy : -0.1343060495E+02 ( -0.53722E+00/electron)
ion-ion energy : 0.2824771575E+02 ( 0.56495E+01/ion)
kinetic (planewave) : 0.4032075640E+02 ( 0.16128E+01/electron)
V_local (planewave) : -0.1917918903E+03 ( -0.76717E+01/electron)
V_nl (planewave) : -0.2341884739E+01 ( -0.93675E-01/electron)
V_Coul (planewave) : 0.1611526366E+03 ( 0.64461E+01/electron)
V_xc. (planewave) : -0.1742951738E+02 ( -0.69718E+00/electron)
Virial Coefficient : -0.1250240829E+01
orbital energies:
-0.8228858E-01 ( -2.239eV)
-0.1247922E+00 ( -3.396eV) -0.1165412E+00 ( -3.171eV)
-0.1621228E+00 ( -4.412eV) -0.1316105E+00 ( -3.581eV)
-0.1645538E+00 ( -4.478eV) -0.1554344E+00 ( -4.230eV)
-0.1914460E+00 ( -5.210eV) -0.1857692E+00 ( -5.055eV)
-0.2625404E+00 ( -7.144eV) -0.2541167E+00 ( -6.915eV)
-0.3537924E+00 ( -9.627eV) -0.3302550E+00 ( -8.987eV)
-0.3591877E+00 ( -9.774eV) -0.3513541E+00 ( -9.561eV)
-0.3655313E+00 ( -9.947eV) -0.3568906E+00 ( -9.712eV)
-0.4719365E+00 ( -12.842eV) -0.4576292E+00 ( -12.453eV)
-0.7496380E+00 ( -20.399eV) -0.7293856E+00 ( -19.848eV)
-0.8608915E+00 ( -23.426eV) -0.8521241E+00 ( -23.188eV)
-0.1014265E+01 ( -27.600eV) -0.1005803E+01 ( -27.370eV)
Total PSPW energy : -0.5841958959E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835926246E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75835956457691012
== Center of Charge ==
spin up ( -0.0179, 0.0433, -0.0353 )
spin down ( -0.0457, 0.0656, -0.0706 )
total ( -0.0312, 0.0540, -0.0522 )
ionic ( -0.0573, 0.0490, -0.0646 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6565, -0.1142, -0.3528 ) au
|mu| = 0.7540 au, 1.9164 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.200149E+01
main loop : 0.479031E+03
epilogue : 0.725885E+00
total : 0.481759E+03
cputime/step: 0.317239E+01 ( 151 evalulations, 62 linesearches)
Time spent doing total step percent
total time : 0.481760E+03 0.319047E+01 100.0 %
i/o time : 0.128951E+01 0.853982E-02 0.3 %
FFTs : 0.715370E+02 0.473755E+00 14.8 %
dot products : 0.756142E+01 0.500757E-01 1.6 %
geodesic : 0.472396E+02 0.312845E+00 9.8 %
ffm_dgemm : 0.334084E+01 0.221247E-01 0.7 %
fmf_dgemm : 0.471294E+02 0.312115E+00 9.8 %
mmm_dgemm : 0.544841E-02 0.360822E-04 0.0 %
m_diagonalize : 0.967427E-02 0.640680E-04 0.0 %
exchange correlation : 0.156233E+03 0.103466E+01 32.4 %
local pseudopotentials : 0.212691E-01 0.140855E-03 0.0 %
non-local pseudopotentials : 0.350732E+02 0.232273E+00 7.3 %
hartree potentials : 0.380666E+00 0.252097E-02 0.1 %
ion-ion interaction : 0.936921E-01 0.620477E-03 0.0 %
structure factors : 0.787080E+00 0.521245E-02 0.2 %
phase factors : 0.281334E-04 0.186314E-06 0.0 %
masking and packing : 0.246411E+02 0.163186E+00 5.1 %
queue fft : 0.185698E+03 0.122979E+01 38.5 %
queue fft (serial) : 0.799101E+02 0.529206E+00 16.6 %
queue fft (message passing): 0.996461E+02 0.659908E+00 20.7 %
non-local psp FFM : 0.645347E+01 0.427382E-01 1.3 %
non-local psp FMF : 0.272921E+02 0.180742E+00 5.7 %
non-local psp FFM A : 0.108682E+01 0.719751E-02 0.2 %
non-local psp FFM B : 0.498607E+01 0.330203E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 22:59:12 2018 <<<
Line search:
step= 1.00 grad=-3.5D-05 hess= 4.7D-04 energy= -58.419590 mode=bracket
new step= 0.04 predicted energy= -58.420022
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36379776 0.14659520 -0.17227316
2 N 7.0000 -0.17051062 -0.09041489 -0.41013937
3 O 8.0000 0.47588048 0.47756701 -1.28658465
4 O 8.0000 0.92200105 -0.36503395 1.40363486
5 H 1.0000 0.07912060 -0.59101681 1.78328481
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3814475193
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5907402431 1.6045759204 -2.8902873966
****************************************************
* *
* 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 Nov 4 22:59:12 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 22:59:14 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5841708773E+02 -0.97489E-03 0.78347E-01
20 -0.5841970633E+02 -0.63193E-04 0.99435E-04
30 -0.5841996361E+02 -0.97279E-05 0.16097E-04
40 -0.5842000618E+02 -0.18331E-05 0.24460E-05
50 -0.5842001662E+02 -0.67243E-06 0.80681E-06
60 -0.5842002046E+02 -0.19501E-06 0.52409E-06
70 -0.5842002107E+02 -0.84707E-07 0.28434E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 23:07:06 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002107E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014466594E+02 ( -0.40579E+00/electron)
hartree energy : 0.8020029179E+02 ( 0.32080E+01/electron)
exc-corr energy : -0.1343234089E+02 ( -0.53729E+00/electron)
ion-ion energy : 0.2792583346E+02 ( 0.55852E+01/ion)
kinetic (planewave) : 0.4033738241E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1911023404E+03 ( -0.76441E+01/electron)
V_nl (planewave) : -0.2348847447E+01 ( -0.93954E-01/electron)
V_Coul (planewave) : 0.1604005836E+03 ( 0.64160E+01/electron)
V_xc. (planewave) : -0.1743144409E+02 ( -0.69726E+00/electron)
Virial Coefficient : -0.1251495395E+01
orbital energies:
-0.8852654E-01 ( -2.409eV)
-0.1231292E+00 ( -3.351eV) -0.1144154E+00 ( -3.113eV)
-0.1621773E+00 ( -4.413eV) -0.1286138E+00 ( -3.500eV)
-0.1678570E+00 ( -4.568eV) -0.1591897E+00 ( -4.332eV)
-0.1952602E+00 ( -5.313eV) -0.1901593E+00 ( -5.175eV)
-0.2621838E+00 ( -7.134eV) -0.2533133E+00 ( -6.893eV)
-0.3552170E+00 ( -9.666eV) -0.3333949E+00 ( -9.072eV)
-0.3628021E+00 ( -9.872eV) -0.3546778E+00 ( -9.651eV)
-0.3690854E+00 ( -10.043eV) -0.3605986E+00 ( -9.812eV)
-0.4739693E+00 ( -12.897eV) -0.4602517E+00 ( -12.524eV)
-0.7484704E+00 ( -20.367eV) -0.7270652E+00 ( -19.785eV)
-0.8661833E+00 ( -23.570eV) -0.8576296E+00 ( -23.337eV)
-0.1019338E+01 ( -27.738eV) -0.1011158E+01 ( -27.515eV)
Total PSPW energy : -0.5842002107E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969393E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75899528549642881
== Center of Charge ==
spin up ( -0.0000, 0.0318, -0.0106 )
spin down ( -0.0328, 0.0558, -0.0524 )
total ( -0.0158, 0.0433, -0.0307 )
ionic ( -0.0448, 0.0403, -0.0471 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7307, -0.0657, -0.4554 ) au
|mu| = 0.8635 au, 2.1946 Debye
Translation force removed: ( -0.00011 0.00001 0.00012)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000300 0.000243 0.000180 )
2 N ( -0.000551 0.000010 -0.000028 )
3 O ( 0.000039 -0.000023 -0.000072 )
4 O ( 0.000109 -0.000228 -0.000054 )
5 H ( 0.000277 -0.000009 -0.000239 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.833370E-03
|F|/nion = 0.166674E-03
max|Fatom|= 0.552250E-03 ( 0.028eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199943E+01
main loop : 0.472588E+03
epilogue : 0.726966E+00
total : 0.475314E+03
cputime/step: 0.321488E+01 ( 147 evalulations, 65 linesearches)
Time spent doing total step percent
total time : 0.475316E+03 0.323344E+01 100.0 %
i/o time : 0.128958E+01 0.877263E-02 0.3 %
FFTs : 0.696420E+02 0.473755E+00 14.7 %
dot products : 0.930638E+01 0.633087E-01 2.0 %
geodesic : 0.518913E+02 0.353002E+00 10.9 %
ffm_dgemm : 0.305131E+01 0.207572E-01 0.6 %
fmf_dgemm : 0.489947E+02 0.333297E+00 10.3 %
mmm_dgemm : 0.539541E-02 0.367035E-04 0.0 %
m_diagonalize : 0.101480E-01 0.690340E-04 0.0 %
exchange correlation : 0.152068E+03 0.103448E+01 32.0 %
local pseudopotentials : 0.465848E-01 0.316904E-03 0.0 %
non-local pseudopotentials : 0.344569E+02 0.234401E+00 7.2 %
hartree potentials : 0.385831E+00 0.262470E-02 0.1 %
ion-ion interaction : 0.125044E+00 0.850639E-03 0.0 %
structure factors : 0.791751E+00 0.538606E-02 0.2 %
phase factors : 0.288486E-04 0.196249E-06 0.0 %
masking and packing : 0.239940E+02 0.163225E+00 5.0 %
queue fft : 0.180789E+03 0.122986E+01 38.0 %
queue fft (serial) : 0.778070E+02 0.529299E+00 16.4 %
queue fft (message passing): 0.970028E+02 0.659883E+00 20.4 %
non-local psp FFM : 0.628020E+01 0.427224E-01 1.3 %
non-local psp FMF : 0.265740E+02 0.180776E+00 5.6 %
non-local psp FFM A : 0.105752E+01 0.719403E-02 0.2 %
non-local psp FFM B : 0.485220E+01 0.330081E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 23:07:07 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -58.42002107 6.2D-07 0.00028 0.00012 0.00190 0.00370 16682.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23963 0.00028
2 Stretch 2 3 1.22824 -0.00006
3 Stretch 2 4 2.13513 -0.00000
4 Stretch 4 5 0.95166 0.00018
5 Bend 1 2 3 123.71810 -0.00006
6 Bend 1 2 4 110.74082 0.00003
7 Bend 2 4 5 85.19512 0.00010
8 Bend 3 2 4 113.35143 0.00011
9 Torsion 1 2 4 5 23.58366 -0.00004
10 Torsion 3 2 4 5 167.68176 0.00004
Restricting overall step due to uphill motion. alpha= 0.50
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 Nov 4 23:07:07 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 23:07:09 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842002148E+02 -0.41929E-07 0.20293E-05
20 -0.5842002151E+02 -0.33658E-07 0.28976E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 23:08:35 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002151E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014498403E+02 ( -0.40580E+00/electron)
hartree energy : 0.8020088105E+02 ( 0.32080E+01/electron)
exc-corr energy : -0.1343241477E+02 ( -0.53730E+00/electron)
ion-ion energy : 0.2792671778E+02 ( 0.55853E+01/ion)
kinetic (planewave) : 0.4033772606E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1911039946E+03 ( -0.76442E+01/electron)
V_nl (planewave) : -0.2348937020E+01 ( -0.93957E-01/electron)
V_Coul (planewave) : 0.1604017621E+03 ( 0.64161E+01/electron)
V_xc. (planewave) : -0.1743154056E+02 ( -0.69726E+00/electron)
Virial Coefficient : -0.1251501138E+01
orbital energies:
-0.8854997E-01 ( -2.410eV)
-0.1231003E+00 ( -3.350eV) -0.1143875E+00 ( -3.113eV)
-0.1621575E+00 ( -4.413eV) -0.1285776E+00 ( -3.499eV)
-0.1678899E+00 ( -4.569eV) -0.1592217E+00 ( -4.333eV)
-0.1952857E+00 ( -5.314eV) -0.1901891E+00 ( -5.175eV)
-0.2621632E+00 ( -7.134eV) -0.2532952E+00 ( -6.893eV)
-0.3552355E+00 ( -9.667eV) -0.3334214E+00 ( -9.073eV)
-0.3628318E+00 ( -9.873eV) -0.3547066E+00 ( -9.652eV)
-0.3691124E+00 ( -10.044eV) -0.3606250E+00 ( -9.813eV)
-0.4739781E+00 ( -12.898eV) -0.4602618E+00 ( -12.524eV)
-0.7484527E+00 ( -20.367eV) -0.7270460E+00 ( -19.784eV)
-0.8662374E+00 ( -23.572eV) -0.8576827E+00 ( -23.339eV)
-0.1019377E+01 ( -27.739eV) -0.1011198E+01 ( -27.516eV)
Total PSPW energy : -0.5842002151E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969438E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75899188278237339
== Center of Charge ==
spin up ( 0.0001, 0.0318, -0.0104 )
spin down ( -0.0328, 0.0557, -0.0521 )
total ( -0.0157, 0.0433, -0.0304 )
ionic ( -0.0447, 0.0403, -0.0469 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7308, -0.0658, -0.4557 ) au
|mu| = 0.8638 au, 2.1953 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199911E+01
main loop : 0.855162E+02
epilogue : 0.728208E+00
total : 0.882435E+02
cputime/step: 0.316727E+01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.882451E+02 0.326834E+01 100.0 %
i/o time : 0.129060E+01 0.477999E-01 1.5 %
FFTs : 0.128094E+02 0.474423E+00 14.5 %
dot products : 0.136200E+01 0.504443E-01 1.5 %
geodesic : 0.834996E+01 0.309258E+00 9.5 %
ffm_dgemm : 0.523502E+00 0.193890E-01 0.6 %
fmf_dgemm : 0.829236E+01 0.307125E+00 9.4 %
mmm_dgemm : 0.861168E-03 0.318951E-04 0.0 %
m_diagonalize : 0.189542E-02 0.702007E-04 0.0 %
exchange correlation : 0.279267E+02 0.103432E+01 31.6 %
local pseudopotentials : 0.211480E-01 0.783258E-03 0.0 %
non-local pseudopotentials : 0.626753E+01 0.232131E+00 7.1 %
hartree potentials : 0.733514E-01 0.271672E-02 0.1 %
ion-ion interaction : 0.267649E-01 0.991291E-03 0.0 %
structure factors : 0.151606E+00 0.561505E-02 0.2 %
phase factors : 0.288476E-04 0.106843E-05 0.0 %
masking and packing : 0.458422E+01 0.169786E+00 5.2 %
queue fft : 0.331943E+02 0.122942E+01 37.6 %
queue fft (serial) : 0.142841E+02 0.529042E+00 16.2 %
queue fft (message passing): 0.178109E+02 0.659664E+00 20.2 %
non-local psp FFM : 0.115326E+01 0.427132E-01 1.3 %
non-local psp FMF : 0.487727E+01 0.180640E+00 5.5 %
non-local psp FFM A : 0.194202E+00 0.719268E-02 0.2 %
non-local psp FFM B : 0.890937E+00 0.329977E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 23:08:36 2018 <<<
Line search:
step= 0.50 grad=-7.2D-07 hess=-3.3D-07 energy= -58.420022 mode=negative
new step= 1.00 predicted energy= -58.420022
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36358348 0.14656804 -0.17172061
2 N 7.0000 -0.17068094 -0.09072329 -0.41019483
3 O 8.0000 0.47596095 0.47755454 -1.28634042
4 O 8.0000 0.92222100 -0.36491855 1.40400329
5 H 1.0000 0.07877622 -0.59078418 1.78217507
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3836950826
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5858629393 1.6020814620 -2.8755028125
****************************************************
* *
* 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 Nov 4 23:08:36 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 23:08:38 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842002160E+02 -0.47463E-07 0.20303E-05
20 -0.5842002164E+02 -0.37274E-07 0.34797E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 23:10:03 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002164E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014534531E+02 ( -0.40581E+00/electron)
hartree energy : 0.8020142705E+02 ( 0.32081E+01/electron)
exc-corr energy : -0.1343248248E+02 ( -0.53730E+00/electron)
ion-ion energy : 0.2792760403E+02 ( 0.55855E+01/ion)
kinetic (planewave) : 0.4033804704E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1911055880E+03 ( -0.76442E+01/electron)
V_nl (planewave) : -0.2349029299E+01 ( -0.93961E-01/electron)
V_Coul (planewave) : 0.1604028541E+03 ( 0.64161E+01/electron)
V_xc. (planewave) : -0.1743162917E+02 ( -0.69727E+00/electron)
Virial Coefficient : -0.1251508094E+01
orbital energies:
-0.8857535E-01 ( -2.410eV)
-0.1230720E+00 ( -3.349eV) -0.1143601E+00 ( -3.112eV)
-0.1621390E+00 ( -4.412eV) -0.1285442E+00 ( -3.498eV)
-0.1679229E+00 ( -4.569eV) -0.1592545E+00 ( -4.334eV)
-0.1953130E+00 ( -5.315eV) -0.1902195E+00 ( -5.176eV)
-0.2621434E+00 ( -7.133eV) -0.2532773E+00 ( -6.892eV)
-0.3552572E+00 ( -9.667eV) -0.3334509E+00 ( -9.074eV)
-0.3628642E+00 ( -9.874eV) -0.3547380E+00 ( -9.653eV)
-0.3691418E+00 ( -10.045eV) -0.3606539E+00 ( -9.814eV)
-0.4739898E+00 ( -12.898eV) -0.4602749E+00 ( -12.525eV)
-0.7484360E+00 ( -20.366eV) -0.7270284E+00 ( -19.784eV)
-0.8662934E+00 ( -23.573eV) -0.8577378E+00 ( -23.340eV)
-0.1019418E+01 ( -27.740eV) -0.1011240E+01 ( -27.517eV)
Total PSPW energy : -0.5842002164E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969451E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75898891166724880
== Center of Charge ==
spin up ( 0.0002, 0.0317, -0.0101 )
spin down ( -0.0327, 0.0557, -0.0519 )
total ( -0.0156, 0.0432, -0.0302 )
ionic ( -0.0446, 0.0402, -0.0467 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7313, -0.0658, -0.4562 ) au
|mu| = 0.8644 au, 2.1969 Debye
Translation force removed: ( -0.00009 0.00000 0.00014)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000064 0.000184 0.000138 )
2 N ( -0.000168 0.000178 0.000114 )
3 O ( -0.000071 -0.000139 -0.000083 )
4 O ( 0.000130 -0.000197 -0.000140 )
5 H ( 0.000200 -0.000032 -0.000119 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.540429E-03
|F|/nion = 0.108086E-03
max|Fatom|= 0.274748E-03 ( 0.014eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199914E+01
main loop : 0.859988E+02
epilogue : 0.731581E+00
total : 0.887295E+02
cputime/step: 0.318514E+01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.887311E+02 0.328634E+01 100.0 %
i/o time : 0.129355E+01 0.479093E-01 1.5 %
FFTs : 0.128319E+02 0.475256E+00 14.5 %
dot products : 0.154083E+01 0.570677E-01 1.7 %
geodesic : 0.837068E+01 0.310025E+00 9.4 %
ffm_dgemm : 0.524599E+00 0.194296E-01 0.6 %
fmf_dgemm : 0.831106E+01 0.307817E+00 9.4 %
mmm_dgemm : 0.881195E-03 0.326369E-04 0.0 %
m_diagonalize : 0.189471E-02 0.701744E-04 0.0 %
exchange correlation : 0.279542E+02 0.103534E+01 31.5 %
local pseudopotentials : 0.466371E-01 0.172730E-02 0.1 %
non-local pseudopotentials : 0.659029E+01 0.244085E+00 7.4 %
hartree potentials : 0.732446E-01 0.271276E-02 0.1 %
ion-ion interaction : 0.581679E-01 0.215437E-02 0.1 %
structure factors : 0.174728E+00 0.647142E-02 0.2 %
phase factors : 0.300407E-04 0.111262E-05 0.0 %
masking and packing : 0.459629E+01 0.170233E+00 5.2 %
queue fft : 0.332318E+02 0.123081E+01 37.5 %
queue fft (serial) : 0.142935E+02 0.529390E+00 16.1 %
queue fft (message passing): 0.178376E+02 0.660651E+00 20.1 %
non-local psp FFM : 0.115629E+01 0.428257E-01 1.3 %
non-local psp FMF : 0.488639E+01 0.180977E+00 5.5 %
non-local psp FFM A : 0.198162E+00 0.733935E-02 0.2 %
non-local psp FFM B : 0.890326E+00 0.329750E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 23:10:04 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -58.42002164 -5.7D-07 0.00007 0.00005 0.00071 0.00210 16859.6
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 1.23943 0.00007
2 Stretch 2 3 1.22830 0.00002
3 Stretch 2 4 2.13563 0.00004
4 Stretch 4 5 0.95154 0.00007
5 Bend 1 2 3 123.73530 -0.00002
6 Bend 1 2 4 110.71183 -0.00005
7 Bend 2 4 5 85.09396 0.00005
8 Bend 3 2 4 113.32406 -0.00000
9 Torsion 1 2 4 5 23.61515 0.00004
10 Torsion 3 2 4 5 167.67124 -0.00006
Restricting overall step due to uphill motion. alpha= 0.90
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 Nov 4 23:10:04 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 23:10:06 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842002091E+02 -0.29525E-06 0.17029E-04
20 -0.5842002150E+02 -0.94520E-07 0.13399E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 23:11:51 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002150E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014606963E+02 ( -0.40584E+00/electron)
hartree energy : 0.8020318609E+02 ( 0.32081E+01/electron)
exc-corr energy : -0.1343264125E+02 ( -0.53731E+00/electron)
ion-ion energy : 0.2793003632E+02 ( 0.55860E+01/ion)
kinetic (planewave) : 0.4033875268E+02 ( 0.16136E+01/electron)
V_local (planewave) : -0.1911101212E+03 ( -0.76444E+01/electron)
V_nl (planewave) : -0.2349234133E+01 ( -0.93969E-01/electron)
V_Coul (planewave) : 0.1604063722E+03 ( 0.64163E+01/electron)
V_xc. (planewave) : -0.1743183915E+02 ( -0.69727E+00/electron)
Virial Coefficient : -0.1251521650E+01
orbital energies:
-0.8853743E-01 ( -2.409eV)
-0.1230744E+00 ( -3.349eV) -0.1143599E+00 ( -3.112eV)
-0.1621748E+00 ( -4.413eV) -0.1285629E+00 ( -3.498eV)
-0.1679529E+00 ( -4.570eV) -0.1592966E+00 ( -4.335eV)
-0.1953531E+00 ( -5.316eV) -0.1902526E+00 ( -5.177eV)
-0.2621567E+00 ( -7.134eV) -0.2532925E+00 ( -6.892eV)
-0.3552830E+00 ( -9.668eV) -0.3334886E+00 ( -9.075eV)
-0.3629047E+00 ( -9.875eV) -0.3547730E+00 ( -9.654eV)
-0.3691722E+00 ( -10.046eV) -0.3606917E+00 ( -9.815eV)
-0.4739936E+00 ( -12.898eV) -0.4602897E+00 ( -12.525eV)
-0.7484721E+00 ( -20.367eV) -0.7270572E+00 ( -19.784eV)
-0.8663618E+00 ( -23.575eV) -0.8578093E+00 ( -23.342eV)
-0.1019468E+01 ( -27.741eV) -0.1011291E+01 ( -27.519eV)
Total PSPW energy : -0.5842002150E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969437E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75898831179985926
== Center of Charge ==
spin up ( 0.0004, 0.0318, -0.0094 )
spin down ( -0.0325, 0.0557, -0.0512 )
total ( -0.0154, 0.0433, -0.0295 )
ionic ( -0.0445, 0.0403, -0.0460 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7316, -0.0659, -0.4568 ) au
|mu| = 0.8651 au, 2.1987 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199942E+01
main loop : 0.104983E+03
epilogue : 0.730250E+00
total : 0.107713E+03
cputime/step: 0.318131E+01 ( 33 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.107714E+03 0.326407E+01 100.0 %
i/o time : 0.129273E+01 0.391735E-01 1.2 %
FFTs : 0.156401E+02 0.473942E+00 14.5 %
dot products : 0.168044E+01 0.509225E-01 1.6 %
geodesic : 0.106327E+02 0.322204E+00 9.9 %
ffm_dgemm : 0.662189E+00 0.200663E-01 0.6 %
fmf_dgemm : 0.105445E+02 0.319531E+00 9.8 %
mmm_dgemm : 0.106168E-02 0.321721E-04 0.0 %
m_diagonalize : 0.239920E-02 0.727029E-04 0.0 %
exchange correlation : 0.341311E+02 0.103428E+01 31.7 %
local pseudopotentials : 0.211260E-01 0.640183E-03 0.0 %
non-local pseudopotentials : 0.766122E+01 0.232158E+00 7.1 %
hartree potentials : 0.899425E-01 0.272553E-02 0.1 %
ion-ion interaction : 0.268791E-01 0.814517E-03 0.0 %
structure factors : 0.180461E+00 0.546852E-02 0.2 %
phase factors : 0.281334E-04 0.852527E-06 0.0 %
masking and packing : 0.555219E+01 0.168248E+00 5.2 %
queue fft : 0.405701E+02 0.122940E+01 37.7 %
queue fft (serial) : 0.174610E+02 0.529121E+00 16.2 %
queue fft (message passing): 0.217682E+02 0.659643E+00 20.2 %
non-local psp FFM : 0.141049E+01 0.427421E-01 1.3 %
non-local psp FMF : 0.596165E+01 0.180656E+00 5.5 %
non-local psp FFM A : 0.236458E+00 0.716538E-02 0.2 %
non-local psp FFM B : 0.108946E+01 0.330139E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 23:11:52 2018 <<<
Line search:
step= 0.90 grad=-5.2D-07 hess= 7.4D-07 energy= -58.420022 mode=bracket
new step= 0.35 predicted energy= -58.420022
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36353307 0.14655616 -0.17152133
2 N 7.0000 -0.17065140 -0.09062198 -0.40994676
3 O 8.0000 0.47593650 0.47736154 -1.28633749
4 O 8.0000 0.92235027 -0.36475281 1.40425352
5 H 1.0000 0.07859146 -0.59084635 1.78147454
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3849043270
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5834747015 1.6027123502 -2.8667049733
****************************************************
* *
* 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 Nov 4 23:11:52 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 23:11:54 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842002175E+02 -0.81798E-07 0.63391E-05
20 -0.5842002180E+02 -0.55905E-07 0.47855E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 23:13:19 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002180E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014570871E+02 ( -0.40583E+00/electron)
hartree energy : 0.8020202269E+02 ( 0.32081E+01/electron)
exc-corr energy : -0.1343253044E+02 ( -0.53730E+00/electron)
ion-ion energy : 0.2792854648E+02 ( 0.55857E+01/ion)
kinetic (planewave) : 0.4033826940E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1911072053E+03 ( -0.76443E+01/electron)
V_nl (planewave) : -0.2349124631E+01 ( -0.93965E-01/electron)
V_Coul (planewave) : 0.1604040454E+03 ( 0.64162E+01/electron)
V_xc. (planewave) : -0.1743169356E+02 ( -0.69727E+00/electron)
Virial Coefficient : -0.1251515716E+01
orbital energies:
-0.8856683E-01 ( -2.410eV)
-0.1230701E+00 ( -3.349eV) -0.1143554E+00 ( -3.112eV)
-0.1621534E+00 ( -4.412eV) -0.1285494E+00 ( -3.498eV)
-0.1679360E+00 ( -4.570eV) -0.1592736E+00 ( -4.334eV)
-0.1953308E+00 ( -5.315eV) -0.1902372E+00 ( -5.177eV)
-0.2621477E+00 ( -7.133eV) -0.2532779E+00 ( -6.892eV)
-0.3552755E+00 ( -9.668eV) -0.3334764E+00 ( -9.074eV)
-0.3628869E+00 ( -9.875eV) -0.3547619E+00 ( -9.654eV)
-0.3691591E+00 ( -10.045eV) -0.3606745E+00 ( -9.815eV)
-0.4739977E+00 ( -12.898eV) -0.4602878E+00 ( -12.525eV)
-0.7484469E+00 ( -20.366eV) -0.7270344E+00 ( -19.784eV)
-0.8663255E+00 ( -23.574eV) -0.8577724E+00 ( -23.341eV)
-0.1019444E+01 ( -27.741eV) -0.1011267E+01 ( -27.518eV)
Total PSPW energy : -0.5842002180E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969467E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75898684093898439
== Center of Charge ==
spin up ( 0.0003, 0.0318, -0.0098 )
spin down ( -0.0326, 0.0557, -0.0516 )
total ( -0.0155, 0.0433, -0.0299 )
ionic ( -0.0446, 0.0402, -0.0464 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7319, -0.0659, -0.4572 ) au
|mu| = 0.8655 au, 2.1997 Debye
Translation force removed: ( -0.00011 0.00000 0.00009)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000043 0.000260 0.000151 )
2 N ( -0.000127 0.000150 0.000075 )
3 O ( -0.000175 -0.000174 -0.000120 )
4 O ( 0.000217 -0.000212 -0.000085 )
5 H ( 0.000208 -0.000042 -0.000103 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.605583E-03
|F|/nion = 0.121117E-03
max|Fatom|= 0.314826E-03 ( 0.016eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199766E+01
main loop : 0.859000E+02
epilogue : 0.726923E+00
total : 0.886246E+02
cputime/step: 0.318148E+01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.886259E+02 0.328244E+01 100.0 %
i/o time : 0.128752E+01 0.476861E-01 1.5 %
FFTs : 0.128047E+02 0.474250E+00 14.4 %
dot products : 0.153789E+01 0.569588E-01 1.7 %
geodesic : 0.835485E+01 0.309439E+00 9.4 %
ffm_dgemm : 0.522907E+00 0.193669E-01 0.6 %
fmf_dgemm : 0.829817E+01 0.307340E+00 9.4 %
mmm_dgemm : 0.836611E-03 0.309856E-04 0.0 %
m_diagonalize : 0.192713E-02 0.713751E-04 0.0 %
exchange correlation : 0.279310E+02 0.103448E+01 31.5 %
local pseudopotentials : 0.464149E-01 0.171907E-02 0.1 %
non-local pseudopotentials : 0.658171E+01 0.243767E+00 7.4 %
hartree potentials : 0.732243E-01 0.271201E-02 0.1 %
ion-ion interaction : 0.581303E-01 0.215297E-02 0.1 %
structure factors : 0.174767E+00 0.647286E-02 0.2 %
phase factors : 0.290861E-04 0.107726E-05 0.0 %
masking and packing : 0.457652E+01 0.169501E+00 5.2 %
queue fft : 0.331902E+02 0.122927E+01 37.4 %
queue fft (serial) : 0.142963E+02 0.529494E+00 16.1 %
queue fft (message passing): 0.178014E+02 0.659311E+00 20.1 %
non-local psp FFM : 0.115368E+01 0.427289E-01 1.3 %
non-local psp FMF : 0.487937E+01 0.180718E+00 5.5 %
non-local psp FFM A : 0.193014E+00 0.714865E-02 0.2 %
non-local psp FFM B : 0.892468E+00 0.330544E-01 1.0 %
>>> JOB COMPLETED AT Sun Nov 4 23:13:21 2018 <<<
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -58.42002180 -1.7D-07 0.00007 0.00005 0.00043 0.00133 17056.0
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23938 0.00005
2 Stretch 2 3 1.22831 0.00005
3 Stretch 2 4 2.13568 -0.00005
4 Stretch 4 5 0.95150 0.00004
5 Bend 1 2 3 123.73981 0.00002
6 Bend 1 2 4 110.71546 -0.00006
7 Bend 2 4 5 85.03430 0.00005
8 Bend 3 2 4 113.33103 -0.00005
9 Torsion 1 2 4 5 23.63447 0.00003
10 Torsion 3 2 4 5 167.71121 -0.00007
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -58.42002180 -1.7D-07 0.00007 0.00005 0.00043 0.00133 17056.0
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23938 0.00005
2 Stretch 2 3 1.22831 0.00005
3 Stretch 2 4 2.13568 -0.00005
4 Stretch 4 5 0.95150 0.00004
5 Bend 1 2 3 123.73981 0.00002
6 Bend 1 2 4 110.71546 -0.00006
7 Bend 2 4 5 85.03430 0.00005
8 Bend 3 2 4 113.33103 -0.00005
9 Torsion 1 2 4 5 23.63447 0.00003
10 Torsion 3 2 4 5 167.71121 -0.00007
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.36353307 0.14655616 -0.17152133
2 N 7.0000 -0.17065140 -0.09062198 -0.40994676
3 O 8.0000 0.47593650 0.47736154 -1.28633749
4 O 8.0000 0.92235027 -0.36475281 1.40425352
5 H 1.0000 0.07859146 -0.59084635 1.78147454
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 110.3849043270
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5834747015 1.6027123502 -2.8667049733
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 1.23938 0.01308
2 Stretch 2 3 1.22831 0.00384
3 Stretch 2 4 2.13568 0.75367
4 Stretch 4 5 0.95150 -0.01778
5 Bend 1 2 3 123.73981 -8.81008
6 Bend 1 2 4 110.71546 -1.79226
7 Bend 2 4 5 85.03430 -8.92045
8 Bend 3 2 4 113.33103 -1.61135
9 Torsion 1 2 4 5 23.63447 23.63480
10 Torsion 3 2 4 5 167.71121 -12.28819
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.34209 | 1.23938
3 O | 2 N | 2.32117 | 1.22831
5 H | 4 O | 1.79807 | 0.95150
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 123.74
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Task times cpu: 17029.1s wall: 17055.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sun Nov 4 23:13:21 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Nov 4 23:13:23 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842002183E+02 -0.21612E-07 0.32404E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sun Nov 4 23:13:38 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002183E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014570773E+02 ( -0.40583E+00/electron)
hartree energy : 0.8020202371E+02 ( 0.32081E+01/electron)
exc-corr energy : -0.1343253059E+02 ( -0.53730E+00/electron)
ion-ion energy : 0.2792854648E+02 ( 0.55857E+01/ion)
kinetic (planewave) : 0.4033827073E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1911072079E+03 ( -0.76443E+01/electron)
V_nl (planewave) : -0.2349124216E+01 ( -0.93965E-01/electron)
V_Coul (planewave) : 0.1604040474E+03 ( 0.64162E+01/electron)
V_xc. (planewave) : -0.1743169372E+02 ( -0.69727E+00/electron)
Virial Coefficient : -0.1251515683E+01
orbital energies:
-0.8856666E-01 ( -2.410eV)
-0.1230700E+00 ( -3.349eV) -0.1143553E+00 ( -3.112eV)
-0.1621533E+00 ( -4.412eV) -0.1285492E+00 ( -3.498eV)
-0.1679362E+00 ( -4.570eV) -0.1592738E+00 ( -4.334eV)
-0.1953310E+00 ( -5.315eV) -0.1902373E+00 ( -5.177eV)
-0.2621476E+00 ( -7.133eV) -0.2532778E+00 ( -6.892eV)
-0.3552753E+00 ( -9.668eV) -0.3334763E+00 ( -9.074eV)
-0.3628867E+00 ( -9.875eV) -0.3547618E+00 ( -9.654eV)
-0.3691592E+00 ( -10.045eV) -0.3606746E+00 ( -9.815eV)
-0.4739977E+00 ( -12.898eV) -0.4602879E+00 ( -12.525eV)
-0.7484467E+00 ( -20.366eV) -0.7270342E+00 ( -19.784eV)
-0.8663255E+00 ( -23.574eV) -0.8577724E+00 ( -23.341eV)
-0.1019444E+01 ( -27.741eV) -0.1011267E+01 ( -27.518eV)
Total PSPW energy : -0.5842002183E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969469E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75898679628642896
== Center of Charge ==
spin up ( 0.0003, 0.0318, -0.0098 )
spin down ( -0.0326, 0.0557, -0.0516 )
total ( -0.0155, 0.0433, -0.0299 )
ionic ( -0.0446, 0.0402, -0.0464 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7319, -0.0659, -0.4572 ) au
|mu| = 0.8655 au, 2.1997 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199875E+01
main loop : 0.150105E+02
epilogue : 0.813743E+00
total : 0.178230E+02
cputime/step: 0.300210E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.178243E+02 0.356487E+01 100.0 %
i/o time : 0.137635E+01 0.275270E+00 7.7 %
FFTs : 0.238128E+01 0.476255E+00 13.4 %
dot products : 0.227521E+00 0.455042E-01 1.3 %
geodesic : 0.748638E+00 0.149728E+00 4.2 %
ffm_dgemm : 0.546603E-01 0.109321E-01 0.3 %
fmf_dgemm : 0.798069E+00 0.159614E+00 4.5 %
mmm_dgemm : 0.691414E-04 0.138283E-04 0.0 %
m_diagonalize : 0.319003E-03 0.638006E-04 0.0 %
exchange correlation : 0.518173E+01 0.103635E+01 29.1 %
local pseudopotentials : 0.211799E-01 0.423598E-02 0.1 %
non-local pseudopotentials : 0.116237E+01 0.232474E+00 6.5 %
hartree potentials : 0.160310E-01 0.320621E-02 0.1 %
ion-ion interaction : 0.133860E-01 0.267720E-02 0.1 %
structure factors : 0.379941E-01 0.759883E-02 0.2 %
phase factors : 0.298013E-04 0.596026E-05 0.0 %
masking and packing : 0.102647E+01 0.205294E+00 5.8 %
queue fft : 0.614644E+01 0.122929E+01 34.5 %
queue fft (serial) : 0.264487E+01 0.528975E+00 14.8 %
queue fft (message passing): 0.329849E+01 0.659697E+00 18.5 %
non-local psp FFM : 0.214561E+00 0.429122E-01 1.2 %
non-local psp FMF : 0.903797E+00 0.180759E+00 5.1 %
non-local psp FFM A : 0.361447E-01 0.722894E-02 0.2 %
non-local psp FFM B : 0.165792E+00 0.331584E-01 0.9 %
>>> JOB COMPLETED AT Sun Nov 4 23:13:39 2018 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 17075.4 date: Sun Nov 4 23:13:40 2018
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5841999755E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5841999755E+02
== Timing ==
cputime in seconds
prologue : 0.350518E+01
main loop : 0.175878E+03
epilogue : 0.707004E+00
total : 0.180090E+03
cputime/step: 0.319778E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:16:42 2018 <<<
atom: 1 xyz: 1(-) wall time: 17257.6 date: Sun Nov 4 23:16:42 2018
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5841999909E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5841999909E+02
== Timing ==
cputime in seconds
prologue : 0.200836E+01
main loop : 0.175891E+03
epilogue : 0.711861E+00
total : 0.178611E+03
cputime/step: 0.319802E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:19:43 2018 <<<
atom: 1 xyz: 2(+) wall time: 17438.4 date: Sun Nov 4 23:19:43 2018
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5842002111E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842002111E+02
== Timing ==
cputime in seconds
prologue : 0.200886E+01
main loop : 0.182364E+03
epilogue : 0.731398E+00
total : 0.185105E+03
cputime/step: 0.319937E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:22:50 2018 <<<
atom: 1 xyz: 2(-) wall time: 17625.7 date: Sun Nov 4 23:22:50 2018
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5842001590E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001590E+02
== Timing ==
cputime in seconds
prologue : 0.201129E+01
main loop : 0.182365E+03
epilogue : 0.734644E+00
total : 0.185111E+03
cputime/step: 0.319938E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:25:58 2018 <<<
atom: 1 xyz: 3(+) wall time: 17812.9 date: Sun Nov 4 23:25:58 2018
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5842001950E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001950E+02
== Timing ==
cputime in seconds
prologue : 0.201190E+01
main loop : 0.175950E+03
epilogue : 0.706096E+00
total : 0.178668E+03
cputime/step: 0.319909E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:28:59 2018 <<<
atom: 1 xyz: 3(-) wall time: 17993.8 date: Sun Nov 4 23:28:59 2018
Fixed ion positions: 2 3 4 5
Total PSPW energy : -0.5842001529E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001529E+02
== Timing ==
cputime in seconds
prologue : 0.207381E+01
main loop : 0.188876E+03
epilogue : 0.717532E+00
total : 0.191668E+03
cputime/step: 0.320130E+01 ( 59 evalulations, 26 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:32:13 2018 <<<
atom: 2 xyz: 1(+) wall time: 18187.8 date: Sun Nov 4 23:32:13 2018
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5841999189E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5841999189E+02
== Timing ==
cputime in seconds
prologue : 0.201251E+01
main loop : 0.188859E+03
epilogue : 0.725719E+00
total : 0.191597E+03
cputime/step: 0.320099E+01 ( 59 evalulations, 26 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:35:26 2018 <<<
atom: 2 xyz: 1(-) wall time: 18381.6 date: Sun Nov 4 23:35:26 2018
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5841999596E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5841999596E+02
== Timing ==
cputime in seconds
prologue : 0.226990E+01
main loop : 0.188943E+03
epilogue : 0.716815E+00
total : 0.191930E+03
cputime/step: 0.320242E+01 ( 59 evalulations, 26 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:38:41 2018 <<<
atom: 2 xyz: 2(+) wall time: 18575.9 date: Sun Nov 4 23:38:41 2018
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5842000992E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000992E+02
== Timing ==
cputime in seconds
prologue : 0.201148E+01
main loop : 0.236360E+03
epilogue : 0.734425E+00
total : 0.239106E+03
cputime/step: 0.319406E+01 ( 74 evalulations, 32 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:42:42 2018 <<<
atom: 2 xyz: 2(-) wall time: 18817.1 date: Sun Nov 4 23:42:42 2018
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5842000738E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000738E+02
== Timing ==
cputime in seconds
prologue : 0.201068E+01
main loop : 0.236291E+03
epilogue : 0.741307E+00
total : 0.239043E+03
cputime/step: 0.319312E+01 ( 74 evalulations, 32 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:46:43 2018 <<<
atom: 2 xyz: 3(+) wall time: 19058.3 date: Sun Nov 4 23:46:43 2018
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5842000583E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000583E+02
== Timing ==
cputime in seconds
prologue : 0.201383E+01
main loop : 0.229859E+03
epilogue : 0.738507E+00
total : 0.232612E+03
cputime/step: 0.319249E+01 ( 72 evalulations, 31 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:50:38 2018 <<<
atom: 2 xyz: 3(-) wall time: 19293.0 date: Sun Nov 4 23:50:38 2018
Fixed ion positions: 3 4 5
Total PSPW energy : -0.5842000313E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000313E+02
== Timing ==
cputime in seconds
prologue : 0.201170E+01
main loop : 0.229901E+03
epilogue : 0.725100E+00
total : 0.232638E+03
cputime/step: 0.319307E+01 ( 72 evalulations, 31 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:54:33 2018 <<<
atom: 3 xyz: 1(+) wall time: 19527.8 date: Sun Nov 4 23:54:33 2018
Fixed ion positions: 4 5
Total PSPW energy : -0.5842000697E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000697E+02
== Timing ==
cputime in seconds
prologue : 0.201149E+01
main loop : 0.175969E+03
epilogue : 0.717803E+00
total : 0.178699E+03
cputime/step: 0.319944E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sun Nov 4 23:57:33 2018 <<<
atom: 3 xyz: 1(-) wall time: 19708.7 date: Sun Nov 4 23:57:33 2018
Fixed ion positions: 4 5
Total PSPW energy : -0.5842001163E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001163E+02
== Timing ==
cputime in seconds
prologue : 0.201110E+01
main loop : 0.175955E+03
epilogue : 0.719182E+00
total : 0.178685E+03
cputime/step: 0.319917E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:00:34 2018 <<<
atom: 3 xyz: 2(+) wall time: 19889.5 date: Mon Nov 5 00:00:34 2018
Fixed ion positions: 4 5
Total PSPW energy : -0.5842001407E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001407E+02
== Timing ==
cputime in seconds
prologue : 0.201259E+01
main loop : 0.182363E+03
epilogue : 0.718580E+00
total : 0.185094E+03
cputime/step: 0.319935E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:03:42 2018 <<<
atom: 3 xyz: 2(-) wall time: 20076.8 date: Mon Nov 5 00:03:42 2018
Fixed ion positions: 4 5
Total PSPW energy : -0.5842001544E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001544E+02
== Timing ==
cputime in seconds
prologue : 0.201004E+01
main loop : 0.182354E+03
epilogue : 0.736202E+00
total : 0.185100E+03
cputime/step: 0.319920E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:06:49 2018 <<<
atom: 3 xyz: 3(+) wall time: 20264.1 date: Mon Nov 5 00:06:49 2018
Fixed ion positions: 4 5
Total PSPW energy : -0.5842000748E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000748E+02
== Timing ==
cputime in seconds
prologue : 0.200776E+01
main loop : 0.175877E+03
epilogue : 0.738313E+00
total : 0.178623E+03
cputime/step: 0.319776E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:09:50 2018 <<<
atom: 3 xyz: 3(-) wall time: 20444.8 date: Mon Nov 5 00:09:50 2018
Fixed ion positions: 4 5
Total PSPW energy : -0.5842000758E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000758E+02
== Timing ==
cputime in seconds
prologue : 0.201100E+01
main loop : 0.182357E+03
epilogue : 0.734121E+00
total : 0.185102E+03
cputime/step: 0.319925E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:12:57 2018 <<<
atom: 4 xyz: 1(+) wall time: 20632.0 date: Mon Nov 5 00:12:57 2018
Fixed ion positions: 5
Total PSPW energy : -0.5842000345E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000345E+02
== Timing ==
cputime in seconds
prologue : 0.201289E+01
main loop : 0.162900E+03
epilogue : 0.713556E+00
total : 0.165627E+03
cputime/step: 0.319412E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:15:45 2018 <<<
atom: 4 xyz: 1(-) wall time: 20799.9 date: Mon Nov 5 00:15:45 2018
Fixed ion positions: 5
Total PSPW energy : -0.5842000208E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000208E+02
== Timing ==
cputime in seconds
prologue : 0.200389E+01
main loop : 0.156412E+03
epilogue : 0.148253E+01
total : 0.159898E+03
cputime/step: 0.319208E+01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:18:28 2018 <<<
atom: 4 xyz: 2(+) wall time: 20963.0 date: Mon Nov 5 00:18:28 2018
Fixed ion positions: 5
Total PSPW energy : -0.5842001701E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001701E+02
== Timing ==
cputime in seconds
prologue : 0.200470E+01
main loop : 0.162897E+03
epilogue : 0.118162E+01
total : 0.166083E+03
cputime/step: 0.319405E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:21:16 2018 <<<
atom: 4 xyz: 2(-) wall time: 21131.4 date: Mon Nov 5 00:21:16 2018
Fixed ion positions: 5
Total PSPW energy : -0.5842002169E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842002169E+02
== Timing ==
cputime in seconds
prologue : 0.200952E+01
main loop : 0.162956E+03
epilogue : 0.226465E+01
total : 0.167230E+03
cputime/step: 0.319521E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:24:06 2018 <<<
atom: 4 xyz: 3(+) wall time: 21300.8 date: Mon Nov 5 00:24:06 2018
Fixed ion positions: 5
Total PSPW energy : -0.5842001719E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001719E+02
== Timing ==
cputime in seconds
prologue : 0.201097E+01
main loop : 0.175893E+03
epilogue : 0.213172E+01
total : 0.180036E+03
cputime/step: 0.319806E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:27:06 2018 <<<
atom: 4 xyz: 3(-) wall time: 21481.7 date: Mon Nov 5 00:27:06 2018
Fixed ion positions: 5
Total PSPW energy : -0.5842001724E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001724E+02
== Timing ==
cputime in seconds
prologue : 0.232413E+01
main loop : 0.169455E+03
epilogue : 0.117219E+01
total : 0.172951E+03
cputime/step: 0.319726E+01 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:30:00 2018 <<<
atom: 5 xyz: 1(+) wall time: 21655.6 date: Mon Nov 5 00:30:00 2018
Total PSPW energy : -0.5842000453E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000453E+02
== Timing ==
cputime in seconds
prologue : 0.201270E+01
main loop : 0.108897E+03
epilogue : 0.740920E+00
total : 0.111651E+03
cputime/step: 0.320285E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:31:54 2018 <<<
atom: 5 xyz: 1(-) wall time: 21769.0 date: Mon Nov 5 00:31:54 2018
Total PSPW energy : -0.5842000301E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842000301E+02
== Timing ==
cputime in seconds
prologue : 0.201327E+01
main loop : 0.108899E+03
epilogue : 0.985277E+00
total : 0.111897E+03
cputime/step: 0.320290E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:33:48 2018 <<<
atom: 5 xyz: 2(+) wall time: 21883.1 date: Mon Nov 5 00:33:48 2018
Total PSPW energy : -0.5842001999E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001999E+02
== Timing ==
cputime in seconds
prologue : 0.201384E+01
main loop : 0.959236E+02
epilogue : 0.133978E+01
total : 0.992772E+02
cputime/step: 0.319745E+01 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:35:29 2018 <<<
atom: 5 xyz: 2(-) wall time: 21984.3 date: Mon Nov 5 00:35:29 2018
Total PSPW energy : -0.5842002063E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842002063E+02
== Timing ==
cputime in seconds
prologue : 0.201036E+01
main loop : 0.959234E+02
epilogue : 0.728857E+00
total : 0.986626E+02
cputime/step: 0.319745E+01 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:37:09 2018 <<<
atom: 5 xyz: 3(+) wall time: 22084.6 date: Mon Nov 5 00:37:09 2018
Total PSPW energy : -0.5842001746E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001746E+02
== Timing ==
cputime in seconds
prologue : 0.200432E+01
main loop : 0.108987E+03
epilogue : 0.109057E+01
total : 0.112082E+03
cputime/step: 0.320550E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:39:05 2018 <<<
atom: 5 xyz: 3(-) wall time: 22200.0 date: Mon Nov 5 00:39:05 2018
Total PSPW energy : -0.5842001749E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5842001749E+02
== Timing ==
cputime in seconds
prologue : 0.201213E+01
main loop : 0.115375E+03
epilogue : 0.710749E+00
total : 0.118098E+03
cputime/step: 0.320487E+01 ( 36 evalulations, 16 linesearches)
>>> JOB COMPLETED AT Mon Nov 5 00:41:05 2018 <<<
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4722 -0.0727 -0.1126 -0.3747 0.0961 0.0431 -0.0831 -0.0331
2 -0.0727 0.0683 -0.0022 0.0956 -0.0909 0.0115 -0.0332 0.0463
3 -0.1126 -0.0022 0.0905 0.0424 0.0187 -0.0789 0.0812 0.0004
4 -0.3747 0.0956 0.0424 0.5601 -0.0194 -0.1632 -0.1697 -0.0778
5 0.0961 -0.0909 0.0187 -0.0194 0.2658 -0.1665 -0.0819 -0.1894
6 0.0431 0.0115 -0.0789 -0.1632 -0.1665 0.3491 0.1242 0.1529
7 -0.0831 -0.0332 0.0812 -0.1697 -0.0819 0.1242 0.2524 0.1057
8 -0.0331 0.0463 0.0004 -0.0778 -0.1894 0.1529 0.1057 0.1433
9 0.0796 0.0007 -0.0063 0.1172 0.1498 -0.2715 -0.1928 -0.1532
10 -0.0070 0.0034 -0.0102 -0.0221 -0.0007 0.0012 0.0022 -0.0020
11 0.0028 0.0019 0.0030 -0.0019 -0.0137 -0.0046 0.0014 0.0004
12 -0.0085 0.0035 -0.0032 -0.0054 -0.0030 -0.0147 -0.0053 0.0066
13 -0.0108 0.0025 0.0023 0.0087 -0.0026 -0.0017 -0.0018 0.0017
14 -0.0010 -0.0013 -0.0003 -0.0027 -0.0023 0.0028 0.0003 0.0002
15 -0.0028 0.0004 0.0003 0.0064 0.0053 -0.0146 -0.0020 -0.0002
9 10 11 12 13 14 15
1 0.0796 -0.0070 0.0028 -0.0085 -0.0108 -0.0010 -0.0028
2 0.0007 0.0034 0.0019 0.0035 0.0025 -0.0013 0.0004
3 -0.0063 -0.0102 0.0030 -0.0032 0.0023 -0.0003 0.0003
4 0.1172 -0.0221 -0.0019 -0.0054 0.0087 -0.0027 0.0064
5 0.1498 -0.0007 -0.0137 -0.0030 -0.0026 -0.0023 0.0053
6 -0.2715 0.0012 -0.0046 -0.0147 -0.0017 0.0028 -0.0146
7 -0.1928 0.0022 0.0014 -0.0053 -0.0018 0.0003 -0.0020
8 -0.1532 -0.0020 0.0004 0.0066 0.0017 0.0002 -0.0002
9 0.2881 0.0047 0.0061 -0.0139 -0.0038 -0.0016 -0.0021
10 0.0047 0.3831 0.0898 -0.1465 -0.3727 -0.0956 0.1485
11 0.0061 0.0898 0.0517 -0.0436 -0.0985 -0.0271 0.0425
12 -0.0139 -0.1465 -0.0436 0.0945 0.1584 0.0439 -0.0851
13 -0.0038 -0.3727 -0.0985 0.1584 0.3630 0.0975 -0.1503
14 -0.0016 -0.0956 -0.0271 0.0439 0.0975 0.0320 -0.0455
15 -0.0021 0.1485 0.0425 -0.0851 -0.1503 -0.0455 0.0889
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.1834 [ -5.6841]
d_dipole_x/ = 0.2917 [ 1.4013]
d_dipole_x/ = 0.0343 [ 0.1646]
d_dipole_x/ = 2.0715 [ 9.9500]
d_dipole_x/ = -0.1855 [ -0.8912]
d_dipole_x/ = -0.2746 [ -1.3189]
d_dipole_x/ = -0.5425 [ -2.6058]
d_dipole_x/ = -0.2852 [ -1.3697]
d_dipole_x/ = 0.4373 [ 2.1004]
d_dipole_x/ = -0.1641 [ -0.7881]
d_dipole_x/ = 0.0667 [ 0.3203]
d_dipole_x/ = -0.1810 [ -0.8695]
d_dipole_x/ = -0.0411 [ -0.1975]
d_dipole_x/ = -0.0491 [ -0.2360]
d_dipole_x/ = 0.0632 [ 0.3036]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.1015 [ -0.4878]
d_dipole_y/ = -0.0411 [ -0.1975]
d_dipole_y/ = 0.1149 [ 0.5521]
d_dipole_y/ = 0.0538 [ 0.2585]
d_dipole_y/ = 0.4054 [ 1.9473]
d_dipole_y/ = -0.4979 [ -2.3916]
d_dipole_y/ = -0.0433 [ -0.2078]
d_dipole_y/ = -0.1418 [ -0.6811]
d_dipole_y/ = 0.2125 [ 1.0209]
d_dipole_y/ = 0.0682 [ 0.3274]
d_dipole_y/ = -0.3133 [ -1.5051]
d_dipole_y/ = 0.0841 [ 0.4040]
d_dipole_y/ = -0.0351 [ -0.1687]
d_dipole_y/ = 0.2975 [ 1.4287]
d_dipole_y/ = 0.0016 [ 0.0079]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.1060 [ 0.5092]
d_dipole_z/ = 0.1044 [ 0.5012]
d_dipole_z/ = -0.3956 [ -1.8999]
d_dipole_z/ = -0.1554 [ -0.7465]
d_dipole_z/ = -1.0628 [ -5.1051]
d_dipole_z/ = 1.8905 [ 9.0803]
d_dipole_z/ = 0.2527 [ 1.2137]
d_dipole_z/ = 0.5589 [ 2.6844]
d_dipole_z/ = -0.9132 [ -4.3861]
d_dipole_z/ = -0.0926 [ -0.4449]
d_dipole_z/ = 0.0611 [ 0.2933]
d_dipole_z/ = -0.5561 [ -2.6710]
d_dipole_z/ = -0.0076 [ -0.0365]
d_dipole_z/ = -0.0299 [ -0.1435]
d_dipole_z/ = 0.2484 [ 1.1930]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.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
--------------------------------------------------------------------------
O 1 -2.5767039D+00 2.7695098D-01 -3.2412831D-01 1.5994910D+01
N 2 -3.2248439D-01 -1.7125072D-01 -7.7468704D-01 1.4003070D+01
O 3 8.9938957D-01 9.0208252D-01 -2.4308254D+00 1.5994910D+01
O 4 1.7429893D+00 -6.8928286D-01 2.6536544D+00 1.5994910D+01
H 5 1.4851632D-01 -1.1165377D+00 3.3664987D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.95216D+01
2 -4.54437D+00 4.27225D+00
3 -7.04153D+00 -1.35525D-01 5.65704D+00
4 -2.50337D+01 6.38942D+00 2.83528D+00 3.99960D+01
5 6.41816D+00 -6.07581D+00 1.24727D+00 -1.38808D+00 1.89790D+01
6 2.87817D+00 7.69728D-01 -5.27212D+00 -1.16529D+01 -1.18927D+01 2.49329D+01
7 -5.19572D+00 -2.07514D+00 5.07895D+00 -1.13366D+01 -5.47171D+00 8.29943D+00 1.57785D+01
8 -2.07129D+00 2.89200D+00 2.37155D-02 -5.19862D+00 -1.26565D+01 1.02155D+01 6.60727D+00 8.96144D+00
9 4.97635D+00 4.06874D-02 -3.91304D-01 7.82849D+00 1.00108D+01 -1.81440D+01 -1.20540D+01 -9.57698D+00 1.80092D+01
10 -4.36480D-01 2.13273D-01 -6.39514D-01 -1.47417D+00 -4.55870D-02 7.91992D-02 1.38220D-01 -1.23355D-01 2.91196D-01 2.39534D+01
11 1.76201D-01 1.19319D-01 1.84981D-01 -1.29623D-01 -9.13387D-01 -3.05617D-01 9.00022D-02 2.28804D-02 3.79734D-01 5.61324D+00
12 -5.31969D-01 2.20381D-01 -2.02964D-01 -3.63170D-01 -2.00213D-01 -9.83075D-01 -3.32705D-01 4.09508D-01 -8.69771D-01 -9.15621D+00
13 -2.68969D+00 6.15952D-01 5.68872D-01 2.30538D+00 -6.91779D-01 -4.45347D-01 -4.48293D-01 4.34280D-01 -9.41560D-01 -9.28181D+01
14 -2.51833D-01 -3.18667D-01 -6.64466D-02 -7.06718D-01 -6.20427D-01 7.57479D-01 8.41189D-02 4.63425D-02 -3.93937D-01 -2.38013D+01
15 -6.91271D-01 9.36242D-02 8.52659D-02 1.70323D+00 1.42127D+00 -3.87824D+00 -5.05635D-01 -5.27618D-02 -5.29144D-01 3.69874D+01
11 12 13 14 15
----- ----- ----- ----- -----
11 3.23252D+00
12 -2.72535D+00 5.90925D+00
13 -2.45264D+01 3.94421D+01 3.60179D+02
14 -6.75136D+00 1.09334D+01 9.67128D+01 3.17349D+01
15 1.05931D+01 -2.11938D+01 -1.49138D+02 -4.51108D+01 8.81772D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -204.66 -166.95 -140.11 -61.23 170.08 202.64
1 -0.02891 0.06182 -0.00549 0.08082 0.02314 -0.07460
2 -0.01704 -0.03949 0.02612 0.10867 -0.17435 -0.05603
3 0.06001 0.07445 -0.07678 -0.07145 -0.08477 -0.11395
4 -0.02628 0.06835 0.03215 0.06624 0.05236 -0.04559
5 -0.04355 0.01538 0.12250 -0.01500 -0.07490 -0.03766
6 0.09456 0.07055 0.01297 -0.02923 -0.04697 0.00132
7 -0.00451 0.03540 0.05713 0.13885 0.05304 0.01846
8 -0.06278 0.03795 0.16209 -0.10315 0.02162 -0.05435
9 0.09640 0.05818 0.05961 -0.02930 0.01542 0.04259
10 -0.09362 0.16923 -0.06599 0.00475 -0.00369 0.01881
11 -0.03785 0.04115 0.02320 -0.00932 -0.10624 0.17626
12 0.14498 0.05505 0.04815 0.05478 0.00715 0.02053
13 -0.11951 0.21120 -0.09934 -0.01787 -0.02193 0.08589
14 0.08469 -0.03235 0.10895 0.06237 -0.06301 -0.07295
15 0.17247 0.09951 0.02836 0.04649 -0.00914 0.01755
7 8 9 10 11 12
Frequency 220.61 281.76 357.61 555.46 749.57 800.95
1 0.07263 -0.06430 0.02275 0.02068 -0.08585 -0.02075
2 -0.06326 0.03585 0.01124 0.06427 -0.05388 -0.02329
3 0.05343 -0.06745 0.02139 0.04978 0.09776 0.03854
4 0.05532 -0.06701 0.01626 -0.06134 -0.05801 -0.04160
5 -0.00996 0.02811 0.01259 -0.14771 0.08818 0.03858
6 -0.06616 -0.05712 0.00668 -0.13926 -0.07062 -0.04446
7 -0.04549 -0.06712 0.01215 0.02693 0.12987 0.05962
8 0.02397 0.01829 0.00862 0.08644 -0.03274 0.00112
9 -0.12598 -0.06281 -0.00422 0.08456 -0.01652 -0.03210
10 -0.05860 0.09695 -0.05198 0.00632 0.02098 -0.03650
11 0.10085 -0.07350 0.01135 0.02199 -0.00218 -0.00232
12 0.09751 0.14162 0.02956 0.01490 0.02014 -0.03178
13 -0.10879 0.07725 0.10634 -0.00169 -0.15806 0.35685
14 0.14861 -0.10294 -0.92546 0.00360 0.05737 -0.10121
15 0.01956 0.07832 -0.19459 -0.01654 -0.35018 0.79586
13 14 15
Frequency 1235.43 1387.70 3571.18
1 -0.14674 0.07423 0.00121
2 0.03832 -0.01356 -0.00024
3 0.02189 -0.01861 -0.00030
4 0.10693 -0.16643 -0.00094
5 -0.11016 -0.05248 0.00077
6 0.07026 0.12363 -0.00070
7 0.05271 0.07004 0.00010
8 0.06233 0.05822 -0.00029
9 -0.08587 -0.08785 0.00051
10 0.00108 0.00339 0.05488
11 0.00120 0.00009 0.01471
12 -0.00038 0.00104 -0.02449
13 0.00624 -0.03266 -0.85601
14 -0.00842 0.01970 -0.23621
15 0.02436 -0.07137 0.37798
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -204.659 || 0.095 0.102 0.208
2 -166.952 || -0.015 -0.142 0.176
3 -140.106 || 0.023 0.245 -0.203
4 -61.226 || 0.059 0.099 -0.091
5 170.078 || -0.104 -0.022 -0.007
6 202.640 || 0.050 -0.396 0.095
7 220.611 || -0.039 0.123 -0.325
8 281.759 || -0.384 0.139 -0.593
9 357.607 || -0.137 1.365 0.138
10 555.463 || -0.342 0.036 -0.679
11 749.569 || 0.586 -0.535 1.646
12 800.954 || -0.272 -0.059 0.602
13 1235.431 || 1.566 -0.434 1.662
14 1387.702 || -2.686 -0.594 2.117
15 3571.184 || 0.307 -0.201 0.550
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -204.659 || 0.002714 0.063 2.645 0.373
2 -166.952 || 0.002225 0.051 2.170 0.305
3 -140.106 || 0.004415 0.102 4.304 0.606
4 -61.226 || 0.000933 0.022 0.909 0.128
5 170.078 || 0.000488 0.011 0.475 0.067
6 202.640 || 0.007315 0.169 7.131 1.004
7 220.611 || 0.005293 0.122 5.160 0.727
8 281.759 || 0.022482 0.519 21.917 3.086
9 357.607 || 0.082444 1.902 80.370 11.317
10 555.463 || 0.025104 0.579 24.472 3.446
11 749.569 || 0.144746 3.339 141.105 19.869
12 800.954 || 0.019083 0.440 18.603 2.620
13 1235.431 || 0.234215 5.404 228.324 32.151
14 1387.702 || 0.522320 12.050 509.183 71.699
15 3571.184 || 0.018960 0.437 18.483 2.603
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:6.5986D-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 2.94411D+01
2 -4.33799D+00 3.40236D+00
3 -6.89760D+00 -8.54485D-01 5.36148D+00
4 -2.51060D+01 6.85669D+00 2.71345D+00 3.99844D+01
5 6.58298D+00 -6.18592D+00 7.88695D-01 -1.06710D+00 2.04863D+01
6 2.85391D+00 8.39135D-01 -4.91906D+00 -1.17185D+01 -1.16138D+01 2.56266D+01
7 -5.45789D+00 -2.20489D+00 4.91353D+00 -1.11534D+01 -5.22810D+00 8.09266D+00 1.54561D+01
8 -2.10055D+00 2.05497D+00 -3.50688D-01 -5.19879D+00 -1.15962D+01 1.07746D+01 6.69209D+00 8.34702D+00
9 4.85961D+00 -2.08756D-01 -6.25783D-01 7.88006D+00 1.02195D+01 -1.76863D+01 -1.21560D+01 -1.00531D+01 1.77785D+01
10 -1.44015D-01 3.60863D-02 -6.39325D-01 -1.53964D+00 -1.00355D-01 1.41504D-01 2.94422D-01 2.40657D-02 2.55924D-01 2.43022D+01
11 2.49444D-01 3.68285D-01 4.48968D-01 -4.21964D-01 -9.34065D-01 -5.72627D-01 3.24589D-01 1.35500D-01 4.99213D-01 5.92744D+00
12 -5.15047D-01 2.48638D-01 -1.09005D-01 -1.26839D-01 -2.64925D-01 -6.11343D-01 -2.31549D-01 2.66110D-01 -6.44646D-01 -9.03457D+00
13 -1.38791D+00 3.63402D-01 3.36714D-01 1.54188D+00 -1.02017D+00 -4.92008D-01 5.70859D-01 9.90853D-01 -1.32529D+00 -9.16753D+01
14 1.18015D-01 -1.50017D-01 7.27080D-02 -9.46101D-01 -1.80135D+00 -6.94998D-01 3.18539D-01 1.24566D+00 7.99221D-01 -2.34793D+01
15 -4.67186D-01 1.17335D-01 -9.59711D-02 1.98355D+00 4.91597D-01 -3.03255D+00 -3.90542D-01 2.24087D-01 1.60956D-01 3.69919D+01
11 12 13 14 15
----- ----- ----- ----- -----
11 2.29066D+00
12 -3.00811D+00 6.32967D+00
13 -2.43277D+01 3.94391D+01 3.62724D+02
14 -7.65081D+00 1.09206D+01 9.53246D+01 3.28291D+01
15 1.03408D+01 -1.99350D+01 -1.51345D+02 -4.43884D+01 9.04622D+01
center of mass
--------------
x = -0.05263267 y = 0.06842073 z = -0.14406443
moments of inertia (a.u.)
------------------
250.559810298512 16.820672276736 -55.895309150873
16.820672276736 396.377210376270 67.075691787516
-55.895309150873 67.075691787516 192.245935915351
Rotational Constants
--------------------
A= 0.426765 cm-1 ( 0.614006 K)
B= 0.213721 cm-1 ( 0.307490 K)
C= 0.144557 cm-1 ( 0.207981 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 13.193 kcal/mol ( 0.021025 au)
Thermal correction to Energy = 16.006 kcal/mol ( 0.025507 au)
Thermal correction to Enthalpy = 16.598 kcal/mol ( 0.026451 au)
Total Entropy = 68.083 cal/mol-K
- Translational = 38.323 cal/mol-K (mol. weight = 62.9956)
- Rotational = 24.307 cal/mol-K (symmetry # = 1)
- Vibrational = 5.452 cal/mol-K
Cv (constant volume heat capacity) = 13.703 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 7.744 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 -0.01770 -0.12388 -0.00264 -0.00514 0.01784 0.01148
2 -0.00962 0.01192 -0.01109 -0.00517 0.22841 -0.01758
3 0.12118 -0.01978 -0.01834 -0.00794 0.02157 -0.13047
4 -0.01476 -0.12443 0.01778 0.00659 -0.01310 0.03731
5 0.00370 0.00670 0.09635 0.03292 0.08436 -0.00339
6 0.12265 -0.01738 -0.02304 0.01283 0.01008 -0.01533
7 -0.01725 -0.12003 -0.01060 -0.01980 0.04131 0.11517
8 0.01812 0.00426 0.22269 -0.00749 -0.00863 0.00436
9 0.13015 -0.01571 0.03790 -0.03282 -0.01005 0.04714
10 -0.01794 -0.12951 0.01176 0.01770 -0.02043 -0.13457
11 -0.00368 0.00087 0.00954 0.23389 -0.00704 0.00946
12 0.12344 -0.01520 -0.03252 0.03651 0.00069 0.09017
13 -0.01703 -0.13132 0.02265 0.02817 -0.04170 -0.16830
14 -0.01511 0.00445 -0.08546 0.22400 0.09901 -0.00059
15 0.11861 -0.01711 -0.06509 0.05400 0.01668 0.00870
7 8 9 10 11 12
P.Frequency 220.14 278.38 406.14 570.19 756.42 799.04
1 0.09369 -0.04513 0.02150 -0.01460 -0.08884 0.00011
2 -0.02107 0.02112 0.04028 -0.04093 -0.06062 -0.01373
3 0.10047 -0.07557 0.03286 -0.03896 0.10048 0.01714
4 0.06184 -0.04379 -0.01858 0.05988 -0.06474 -0.02425
5 0.00472 0.01879 -0.06051 0.15772 0.09733 0.01556
6 -0.05701 -0.05444 -0.04904 0.13656 -0.08001 -0.03168
7 -0.04933 -0.03741 0.00811 -0.02307 0.13847 0.03471
8 0.03647 0.01163 -0.00134 -0.05532 -0.02656 0.00829
9 -0.12890 -0.05196 0.01007 -0.07017 -0.02631 -0.01970
10 -0.08857 0.11511 -0.02206 -0.01877 0.01184 -0.03773
11 -0.02418 -0.04322 0.06733 -0.01905 0.00130 -0.00200
12 0.07916 0.16982 0.01159 -0.00830 0.00751 -0.02408
13 -0.15760 0.09146 0.13828 0.06397 -0.07612 0.38301
14 0.07379 -0.09493 -0.84588 -0.36161 0.01057 -0.09807
15 -0.01304 0.08508 -0.18388 -0.03365 -0.18458 0.86288
13 14 15
P.Frequency 1235.91 1386.74 3580.36
1 -0.14678 0.07383 0.00061
2 0.03740 -0.01430 -0.00014
3 0.02169 -0.01723 -0.00024
4 0.10699 -0.16700 -0.00042
5 -0.11165 -0.05255 0.00088
6 0.07031 0.12418 -0.00036
7 0.05268 0.06895 -0.00037
8 0.06050 0.05892 -0.00061
9 -0.08568 -0.08795 0.00067
10 -0.00014 0.00497 0.05409
11 0.00047 0.00069 0.01462
12 0.00056 0.00001 -0.02414
13 0.00893 -0.02448 -0.85659
14 -0.00982 0.01096 -0.23246
15 0.02971 -0.05630 0.38123
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.037 -0.057 0.140
2 -0.000 || 0.094 -0.054 0.102
3 -0.000 || -0.062 -0.020 -0.249
4 0.000 || 0.020 -0.006 0.048
5 0.000 || -0.110 0.235 -0.163
6 0.000 || 0.143 -0.008 -0.122
7 220.140 || -0.048 0.201 -0.338
8 278.380 || -0.357 0.099 -0.618
9 406.136 || -0.021 1.333 0.296
10 570.195 || -0.361 0.548 -0.602
11 756.418 || 0.627 -0.469 1.473
12 799.040 || -0.114 -0.138 0.872
13 1235.913 || 1.571 -0.437 1.669
14 1386.743 || -2.685 -0.610 2.141
15 3580.356 || 0.318 -0.195 0.552
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001049 0.024 1.023 0.144
2 -0.000 || 0.000962 0.022 0.938 0.132
3 -0.000 || 0.002882 0.066 2.809 0.396
4 0.000 || 0.000118 0.003 0.115 0.016
5 0.000 || 0.004072 0.094 3.969 0.559
6 0.000 || 0.001528 0.035 1.489 0.210
7 220.140 || 0.006789 0.157 6.619 0.932
8 278.380 || 0.022511 0.519 21.945 3.090
9 406.136 || 0.080878 1.866 78.843 11.102
10 570.195 || 0.034370 0.793 33.506 4.718
11 756.418 || 0.120679 2.784 117.643 16.566
12 799.040 || 0.034378 0.793 33.513 4.719
13 1235.913 || 0.235939 5.443 230.005 32.387
14 1386.743 || 0.527320 12.166 514.057 72.385
15 3580.356 || 0.019261 0.444 18.777 2.644
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 5182.6s wall: 5266.9s
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 Mon Nov 5 00:41:08 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
cutoff = 0.700 0.700 0.700
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: -1.000
atomic composition:
O : 3 N : 1 H : 1
number of electrons: spin up= 13 ( 13 per task) down= 12 ( 12 per task) (Fourier space)
number of orbitals : spin up= 13 ( 13 per task) down= 12 ( 12 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Mon Nov 5 00:41:10 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.5842002184E+02 -0.10367E-07 0.54736E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Nov 5 00:41:25 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 13.00000 down= 12.00000 (real space)
total energy : -0.5842002184E+02 ( -0.11684E+02/ion)
total orbital energy: -0.1014570687E+02 ( -0.40583E+00/electron)
hartree energy : 0.8020202459E+02 ( 0.32081E+01/electron)
exc-corr energy : -0.1343253071E+02 ( -0.53730E+00/electron)
ion-ion energy : 0.2792854648E+02 ( 0.55857E+01/ion)
kinetic (planewave) : 0.4033827208E+02 ( 0.16135E+01/electron)
V_local (planewave) : -0.1911072103E+03 ( -0.76443E+01/electron)
V_nl (planewave) : -0.2349123943E+01 ( -0.93965E-01/electron)
V_Coul (planewave) : 0.1604040492E+03 ( 0.64162E+01/electron)
V_xc. (planewave) : -0.1743169386E+02 ( -0.69727E+00/electron)
Virial Coefficient : -0.1251515654E+01
orbital energies:
-0.8856652E-01 ( -2.410eV)
-0.1230700E+00 ( -3.349eV) -0.1143552E+00 ( -3.112eV)
-0.1621532E+00 ( -4.412eV) -0.1285491E+00 ( -3.498eV)
-0.1679364E+00 ( -4.570eV) -0.1592739E+00 ( -4.334eV)
-0.1953312E+00 ( -5.315eV) -0.1902375E+00 ( -5.177eV)
-0.2621475E+00 ( -7.133eV) -0.2532778E+00 ( -6.892eV)
-0.3552751E+00 ( -9.668eV) -0.3334762E+00 ( -9.074eV)
-0.3628866E+00 ( -9.875eV) -0.3547616E+00 ( -9.654eV)
-0.3691592E+00 ( -10.045eV) -0.3606746E+00 ( -9.815eV)
-0.4739976E+00 ( -12.898eV) -0.4602879E+00 ( -12.525eV)
-0.7484466E+00 ( -20.366eV) -0.7270341E+00 ( -19.784eV)
-0.8663255E+00 ( -23.574eV) -0.8577724E+00 ( -23.341eV)
-0.1019444E+01 ( -27.741eV) -0.1011267E+01 ( -27.518eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-H1N1O3-90376.emovecs
- spin, nalpha, nbeta: 2 8 8
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.emovecs
orbital 1 current e=-0.146E-01 (error=0.994E-07) iterations 90( 24 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.265E-02 (error=0.107E-05) iterations 121( 95 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.264E-02 (error=0.712E-07) iterations 24( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.239E-01 (error=0.111E-04) iterations 121( 62 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.232E-01 (error=0.152E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.231E-01 (error=0.351E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.230E-01 (error=0.123E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.230E-01 (error=0.983E-07) iterations 5( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.283E-01 (error=0.656E-05) iterations 121( 81 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.243E-01 (error=0.601E-05) iterations 121( 49 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.237E-01 (error=0.165E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.236E-01 (error=0.901E-07) iterations 118( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.257E-01 (error=0.541E-05) iterations 121( 93 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.252E-01 (error=0.872E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.251E-01 (error=0.973E-07) iterations 120( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.271E-01 (error=0.510E-05) iterations 121( 45 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.265E-01 (error=0.408E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.259E-01 (error=0.682E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.256E-01 (error=0.329E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.255E-01 (error=0.944E-07) iterations 111( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.270E-01 (error=0.284E-05) iterations 121( 43 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.268E-01 (error=0.900E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.267E-01 (error=0.925E-07) iterations 56( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.283E-01 (error=0.194E-05) iterations 121( 92 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.282E-01 (error=0.520E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.281E-01 (error=0.157E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.278E-01 (error=0.756E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.271E-01 (error=0.304E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 9 current e=-0.445E-01 (error=0.970E-07) iterations 109( 56 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e=-0.103E-01 (error=0.274E-06) iterations 121( 85 preconditioned, Ep,Sp= 20.0 200.0)
orbital 10 current e=-0.103E-01 (error=0.951E-07) iterations 24( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e= 0.135E-01 (error=0.253E-05) iterations 121( 118 preconditioned, Ep,Sp= 20.0 200.0)
orbital 11 current e= 0.135E-01 (error=0.895E-07) iterations 51( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.272E-01 (error=0.744E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.263E-01 (error=0.139E-05) iterations 121( 12 preconditioned, Ep,Sp= 20.0 200.0)
orbital 12 current e= 0.263E-01 (error=0.928E-07) iterations 117( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.292E-01 (error=0.472E-05) iterations 121( 92 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.287E-01 (error=0.771E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.285E-01 (error=0.422E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 13 current e= 0.285E-01 (error=0.941E-07) iterations 114( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.308E-01 (error=0.540E-05) iterations 121( 42 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.301E-01 (error=0.594E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.296E-01 (error=0.472E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.294E-01 (error=0.909E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 14 current e= 0.293E-01 (error=0.513E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.294E-01 (error=0.396E-05) iterations 121( 36 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.292E-01 (error=0.460E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 15 current e= 0.292E-01 (error=0.915E-07) iterations 48( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.319E-01 (error=0.269E-05) iterations 121( 95 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.311E-01 (error=0.265E-05) iterations 121( 11 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.308E-01 (error=0.817E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.306E-01 (error=0.187E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 16 current e= 0.306E-01 (error=0.169E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.2710120E-01 ( 0.737eV) 0.3056780E-01 ( 0.832eV)
0.2674355E-01 ( 0.728eV) 0.2928284E-01 ( 0.797eV)
0.2552792E-01 ( 0.695eV) 0.2917188E-01 ( 0.794eV)
0.2514067E-01 ( 0.684eV) 0.2851170E-01 ( 0.776eV)
0.2358800E-01 ( 0.642eV) 0.2630579E-01 ( 0.716eV)
0.2301852E-01 ( 0.626eV) 0.1349831E-01 ( 0.367eV)
0.2642468E-02 ( 0.072eV) -0.1032745E-01 ( -0.281eV)
-0.1462402E-01 ( -0.398eV) -0.4453328E-01 ( -1.212eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.emovecs
Total PSPW energy : -0.5842002184E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.5835969470E+02
=== Spin Contamination ===
= 0.75000000000000000
= 0.75898675019359629
== Center of Charge ==
spin up ( 0.0003, 0.0318, -0.0098 )
spin down ( -0.0326, 0.0557, -0.0516 )
total ( -0.0155, 0.0433, -0.0299 )
ionic ( -0.0446, 0.0402, -0.0464 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7319, -0.0659, -0.4572 ) au
|mu| = 0.8655 au, 2.1997 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
== Timing ==
cputime in seconds
prologue : 0.199492E+01
main loop : 0.104280E+04
epilogue : 0.143128E+01
total : 0.104623E+04
cputime/step: 0.208560E+03 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.104623E+04 0.209246E+03 100.0 %
i/o time : 0.270947E+01 0.541893E+00 0.3 %
FFTs : 0.495407E+03 0.990814E+02 47.4 %
dot products : 0.611770E+02 0.122354E+02 5.8 %
geodesic : 0.748948E+00 0.149790E+00 0.1 %
ffm_dgemm : 0.547342E-01 0.109468E-01 0.0 %
fmf_dgemm : 0.798368E+00 0.159674E+00 0.1 %
mmm_dgemm : 0.710487E-04 0.142097E-04 0.0 %
m_diagonalize : 0.321386E-03 0.642772E-04 0.0 %
exchange correlation : 0.624729E+01 0.124946E+01 0.6 %
local pseudopotentials : 0.211520E-01 0.423040E-02 0.0 %
non-local pseudopotentials : 0.368575E+03 0.737151E+02 35.2 %
hartree potentials : 0.172184E-01 0.344367E-02 0.0 %
ion-ion interaction : 0.133390E-01 0.266781E-02 0.0 %
structure factors : 0.576360E+02 0.115272E+02 5.5 %
phase factors : 0.281334E-04 0.562668E-05 0.0 %
masking and packing : 0.633562E+02 0.126712E+02 6.1 %
queue fft : 0.614307E+01 0.122861E+01 0.6 %
queue fft (serial) : 0.263704E+01 0.527408E+00 0.3 %
queue fft (message passing): 0.330207E+01 0.660415E+00 0.3 %
non-local psp FFM : 0.155313E+03 0.310627E+02 14.8 %
non-local psp FMF : 0.101636E+03 0.203271E+02 9.7 %
non-local psp FFM A : 0.876195E+02 0.175239E+02 8.4 %
non-local psp FFM B : 0.383499E+02 0.766997E+01 3.7 %
>>> JOB COMPLETED AT Mon Nov 5 00:58:34 2018 <<<
Task times cpu: 1044.6s wall: 1046.2s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Mon Nov 5 00:58:34 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.movecs
number of processors used: 2
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
number of electrons: spin up= 13 spin down= 12 ( 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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
writing orbital 1 to filename: homo-alpha.cube
writing orbital 14 to filename: homo-beta.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 7.2971060276031494
>>> JOB COMPLETED AT Mon Nov 5 00:58:41 2018 <<<
Task times cpu: 7.2s wall: 7.3s
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 Mon Nov 5 00:58:41 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-H1N1O3-90376.emovecs
number of processors used: 2
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
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 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
writing orbital 1 to filename: lumo-alpha.cube
writing orbital 9 to filename: lumo-beta.cube
-----------------
cputime in seconds
total : 5.1095590591430664
>>> JOB COMPLETED AT Mon Nov 5 00:58:46 2018 <<<
Task times cpu: 5.0s wall: 5.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 283 25
current total bytes 0 0
maximum total bytes 556847616 136061944
maximum total K-bytes 556848 136062
maximum total M-bytes 557 137
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 23268.5s wall: 23381.5s
# MYMACHINENAME: Eric Bylaska - we20961.emsl.pnl.gov :MYMACHINENAME