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=11693 datafilename=pspw-pbe-C7H5N3O6-50012.out-2016-5-3-23:59:44
argument 1 = /dtemp/bylaska/SNWC/tntjob_50012/pspw-C7H5N3O6-50773-2016-5-4-6:29:2.nw
============================== echo of input deck ==============================
permanent_dir /dtemp/bylaska/SNWC/tntjob_50012
title "swnc: eb theory=pspw xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:cascade "
#vtag= homolumoresubmitjob:11693:homolumoresubmitjob
echo
start pspw-pbe-C7H5N3O6-50012
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -2.757988 -0.082516 0.013660
C -1.268849 -0.031150 0.055587
C -0.543119 1.159040 -0.013838
C 0.833057 1.224785 -0.046118
C 1.538899 0.046198 0.007330
C 0.899411 -1.171919 0.037181
C -0.477188 -1.183165 0.064965
N -1.098984 -2.528059 0.092674
O -0.688882 -3.334621 -0.731744
O -1.947735 -2.743314 0.949010
N 3.015529 0.087713 0.013348
O 3.602127 -0.986474 0.072714
O 3.544443 1.192108 -0.038032
N -1.235676 2.465379 -0.064873
O -0.926003 3.206822 -0.988606
O -2.036270 2.715952 0.827700
H -3.197394 0.875397 0.224646
H -3.135761 -0.800862 0.722794
H -3.083640 -0.400649 -0.971175
H 1.344522 2.163972 -0.110598
H 1.462410 -2.083277 0.033478
end
nwpw
cutoff 50.000000
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
fcc 38.0
end
end
task pspw energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-C7H5N3O6-50012.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
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 = g475
program = /dtemp/bylaska/bin/nwchem
date = Tue May 3 23:29:43 2016
compiled = Mon_Mar_28_11:49:51_2016
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28078
ga revision = 10636
input = /dtemp/bylaska/SNWC/tntjob_50012/pspw-C7H5N3O6-50773-2016-5-4-6:29:2.nw
prefix = pspw-pbe-C7H5N3O6-50012.
data base = /dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_50012
0 scratch = .
NWChem Input Module
-------------------
swnc: eb theory=pspw xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:cascade
-------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75697936 -0.08338871 -0.00037557
2 C 6.0000 -1.26784036 -0.03202271 0.04155143
3 C 6.0000 -0.54211036 1.15816729 -0.02787357
4 C 6.0000 0.83406564 1.22391229 -0.06015357
5 C 6.0000 1.53990764 0.04532529 -0.00670557
6 C 6.0000 0.90041964 -1.17279171 0.02314543
7 C 6.0000 -0.47617936 -1.18403771 0.05092943
8 N 7.0000 -1.09797536 -2.52893171 0.07863843
9 O 8.0000 -0.68787336 -3.33549371 -0.74577957
10 O 8.0000 -1.94672636 -2.74418671 0.93497443
11 N 7.0000 3.01653764 0.08684029 -0.00068757
12 O 8.0000 3.60313564 -0.98734671 0.05867843
13 O 8.0000 3.54545164 1.19123529 -0.05206757
14 N 7.0000 -1.23466736 2.46450629 -0.07890857
15 O 8.0000 -0.92499436 3.20594929 -1.00264157
16 O 8.0000 -2.03526136 2.71507929 0.81366443
17 H 1.0000 -3.19638536 0.87452429 0.21061043
18 H 1.0000 -3.13475236 -0.80173471 0.70875843
19 H 1.0000 -3.08263136 -0.40152171 -0.98521057
20 H 1.0000 1.34553064 2.16309929 -0.12463357
21 H 1.0000 1.46341864 -2.08414971 0.01944243
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2873176802
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 1.49061
2 Stretch 1 17 1.07480
3 Stretch 1 18 1.07778
4 Stretch 1 19 1.08497
5 Stretch 2 3 1.39573
6 Stretch 2 7 1.39784
7 Stretch 3 4 1.37812
8 Stretch 3 14 1.47945
9 Stretch 4 5 1.37482
10 Stretch 4 20 1.07137
11 Stretch 5 6 1.37610
12 Stretch 5 11 1.47723
13 Stretch 6 7 1.37693
14 Stretch 6 21 1.07124
15 Stretch 7 8 1.48194
16 Stretch 8 9 1.22409
17 Stretch 8 10 1.22475
18 Stretch 11 12 1.22536
19 Stretch 11 13 1.22559
20 Stretch 14 15 1.22430
21 Stretch 14 16 1.22492
22 Bend 1 2 3 123.19133
23 Bend 1 2 7 122.51871
24 Bend 2 1 17 111.85065
25 Bend 2 1 18 110.77047
26 Bend 2 1 19 109.60217
27 Bend 2 3 4 124.13027
28 Bend 2 3 14 120.74852
29 Bend 2 7 6 124.01056
30 Bend 2 7 8 120.69202
31 Bend 3 2 7 114.11872
32 Bend 3 4 5 118.09097
33 Bend 3 4 20 121.32893
34 Bend 3 14 15 116.25491
35 Bend 3 14 16 117.48064
36 Bend 4 3 14 115.12062
37 Bend 4 5 6 121.40645
38 Bend 4 5 11 119.29230
39 Bend 5 4 20 120.58010
40 Bend 5 6 7 118.18166
41 Bend 5 6 21 120.58218
42 Bend 5 11 12 117.00602
43 Bend 5 11 13 117.16387
44 Bend 6 5 11 119.29540
45 Bend 6 7 8 115.29464
46 Bend 7 6 21 121.23537
47 Bend 7 8 9 116.41125
48 Bend 7 8 10 117.60308
49 Bend 9 8 10 125.96339
50 Bend 12 11 13 125.82984
51 Bend 15 14 16 126.24366
52 Bend 17 1 18 108.75766
53 Bend 17 1 19 108.46999
54 Bend 18 1 19 107.25336
55 Torsion 1 2 3 4 -176.51326
56 Torsion 1 2 3 14 3.19250
57 Torsion 1 2 7 6 176.67920
58 Torsion 1 2 7 8 -2.68417
59 Torsion 2 3 4 5 -0.70901
60 Torsion 2 3 4 20 179.31220
61 Torsion 2 3 14 15 -126.57749
62 Torsion 2 3 14 16 54.97675
63 Torsion 2 7 6 5 0.45341
64 Torsion 2 7 6 21 -179.22542
65 Torsion 2 7 8 9 130.60079
66 Torsion 2 7 8 10 -51.01256
67 Torsion 3 2 1 17 -17.34346
68 Torsion 3 2 1 18 -138.85205
69 Torsion 3 2 1 19 102.99683
70 Torsion 3 2 7 6 1.29746
71 Torsion 3 2 7 8 -178.06590
72 Torsion 3 4 5 6 2.61688
73 Torsion 3 4 5 11 -178.26954
74 Torsion 4 3 2 7 -1.16675
75 Torsion 4 3 14 15 53.15350
76 Torsion 4 3 14 16 -125.29226
77 Torsion 4 5 6 7 -2.49757
78 Torsion 4 5 6 21 177.18344
79 Torsion 4 5 11 12 179.42579
80 Torsion 4 5 11 13 -0.39688
81 Torsion 5 4 3 14 179.57029
82 Torsion 5 6 7 8 179.84789
83 Torsion 6 5 4 20 -177.40415
84 Torsion 6 5 11 12 -1.44170
85 Torsion 6 5 11 13 178.73563
86 Torsion 6 7 8 9 -48.81552
87 Torsion 6 7 8 10 129.57113
88 Torsion 7 2 1 17 167.69445
89 Torsion 7 2 1 18 46.18585
90 Torsion 7 2 1 19 -71.96526
91 Torsion 7 2 3 14 178.53901
92 Torsion 7 6 5 11 178.38887
93 Torsion 8 7 6 21 0.16907
94 Torsion 11 5 4 20 1.70943
95 Torsion 11 5 6 21 -1.93011
96 Torsion 14 3 4 20 -0.40851
XYZ format geometry
-------------------
21
geometry
C -2.75697936 -0.08338871 -0.00037557
C -1.26784036 -0.03202271 0.04155143
C -0.54211036 1.15816729 -0.02787357
C 0.83406564 1.22391229 -0.06015357
C 1.53990764 0.04532529 -0.00670557
C 0.90041964 -1.17279171 0.02314543
C -0.47617936 -1.18403771 0.05092943
N -1.09797536 -2.52893171 0.07863843
O -0.68787336 -3.33549371 -0.74577957
O -1.94672636 -2.74418671 0.93497443
N 3.01653764 0.08684029 -0.00068757
O 3.60313564 -0.98734671 0.05867843
O 3.54545164 1.19123529 -0.05206757
N -1.23466736 2.46450629 -0.07890857
O -0.92499436 3.20594929 -1.00264157
O -2.03526136 2.71507929 0.81366443
H -3.19638536 0.87452429 0.21061043
H -3.13475236 -0.80173471 0.70875843
H -3.08263136 -0.40152171 -0.98521057
H 1.34553064 2.16309929 -0.12463357
H 1.46341864 -2.08414971 0.01944243
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.81685 | 1.49061
3 C | 2 C | 2.63754 | 1.39573
4 C | 3 C | 2.60428 | 1.37812
5 C | 4 C | 2.59804 | 1.37482
6 C | 5 C | 2.60045 | 1.37610
7 C | 2 C | 2.64153 | 1.39784
7 C | 6 C | 2.60201 | 1.37693
8 N | 7 C | 2.80046 | 1.48194
9 O | 8 N | 2.31319 | 1.22409
10 O | 8 N | 2.31445 | 1.22475
11 N | 5 C | 2.79155 | 1.47723
12 O | 11 N | 2.31559 | 1.22536
13 O | 11 N | 2.31603 | 1.22559
14 N | 3 C | 2.79575 | 1.47945
15 O | 14 N | 2.31360 | 1.22430
16 O | 14 N | 2.31476 | 1.22492
17 H | 1 C | 2.03107 | 1.07480
18 H | 1 C | 2.03670 | 1.07778
19 H | 1 C | 2.05029 | 1.08497
20 H | 4 C | 2.02459 | 1.07137
21 H | 6 C | 2.02435 | 1.07124
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 17 H | 111.85
2 C | 1 C | 18 H | 110.77
2 C | 1 C | 19 H | 109.60
17 H | 1 C | 18 H | 108.76
17 H | 1 C | 19 H | 108.47
18 H | 1 C | 19 H | 107.25
1 C | 2 C | 3 C | 123.19
1 C | 2 C | 7 C | 122.52
3 C | 2 C | 7 C | 114.12
2 C | 3 C | 4 C | 124.13
2 C | 3 C | 14 N | 120.75
4 C | 3 C | 14 N | 115.12
3 C | 4 C | 5 C | 118.09
3 C | 4 C | 20 H | 121.33
5 C | 4 C | 20 H | 120.58
4 C | 5 C | 6 C | 121.41
4 C | 5 C | 11 N | 119.29
6 C | 5 C | 11 N | 119.30
5 C | 6 C | 7 C | 118.18
5 C | 6 C | 21 H | 120.58
7 C | 6 C | 21 H | 121.24
2 C | 7 C | 6 C | 124.01
2 C | 7 C | 8 N | 120.69
6 C | 7 C | 8 N | 115.29
7 C | 8 N | 9 O | 116.41
7 C | 8 N | 10 O | 117.60
9 O | 8 N | 10 O | 125.96
5 C | 11 N | 12 O | 117.01
5 C | 11 N | 13 O | 117.16
12 O | 11 N | 13 O | 125.83
3 C | 14 N | 15 O | 116.25
3 C | 14 N | 16 O | 117.48
15 O | 14 N | 16 O | 126.24
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
****************************************************
* *
* 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 Tue May 3 23:29:44 2016 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/Cascade/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for C
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/Cascade/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for N
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/N.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/Cascade/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for O
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/O.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/Cascade/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for H
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/H.vpp
random planewave guess, initial psi:
pspw-pbe-C7H5N3O6-50012.movecs
- spin, nalpha, nbeta: 1 42
0
input psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
Warning - Gram-Schmidt being performed on psi: 42.0000000000000
28.2202908149534 42.0000000000000 13.7797091850466
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
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: 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
4: 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: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 1090 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 450 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 ficticious 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 Tue May 3 23:29:46 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1590541612E+03 -0.14991E+01 0.17480E+02
- 10 steepest descent iterations performed
20 -0.1632801941E+03 -0.74694E-01 0.12405E+00
- 10 steepest descent iterations performed
30 -0.1635304375E+03 -0.10045E-01 0.11013E-01
- 10 steepest descent iterations performed
40 -0.1636730820E+03 -0.20737E-01 0.17908E-01
- 10 steepest descent iterations performed
50 -0.1639109235E+03 -0.68174E-02 0.16279E-01
60 -0.1639316781E+03 -0.25689E-03 0.91670E-03
70 -0.1639323109E+03 -0.13870E-04 0.32219E-04
80 -0.1639323420E+03 -0.47730E-06 0.93635E-06
90 -0.1639323432E+03 -0.82489E-07 0.50526E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue May 3 23:29:56 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1639323432E+03 ( -0.78063E+01/ion)
total orbital energy: -0.4580008012E+02 ( -0.10905E+01/electron)
hartree energy : 0.3069915921E+03 ( 0.73093E+01/electron)
exc-corr energy : -0.4148798810E+02 ( -0.98781E+00/electron)
ion-ion energy : 0.1764497425E+03 ( 0.84024E+01/ion)
kinetic (planewave) : 0.1049416518E+03 ( 0.24986E+01/electron)
V_local (planewave) : -0.7129610557E+03 ( -0.16975E+02/electron)
V_nl (planewave) : 0.2133714115E+01 ( 0.50803E-01/electron)
V_Coul (planewave) : 0.6139831842E+03 ( 0.14619E+02/electron)
V_xc. (planewave) : -0.5389757459E+02 ( -0.12833E+01/electron)
Virial Coefficient : -0.1436433764E+01
orbital energies:
-0.2184757E+00 ( -5.945eV)
-0.2247628E+00 ( -6.116eV)
-0.2280724E+00 ( -6.206eV)
-0.2452392E+00 ( -6.673eV)
-0.2464386E+00 ( -6.706eV)
-0.2578729E+00 ( -7.017eV)
-0.2604052E+00 ( -7.086eV)
-0.2609496E+00 ( -7.101eV)
-0.2636709E+00 ( -7.175eV)
-0.2678472E+00 ( -7.289eV)
-0.2811153E+00 ( -7.650eV)
-0.3481881E+00 ( -9.475eV)
-0.3484819E+00 ( -9.483eV)
-0.3586736E+00 ( -9.760eV)
-0.3767695E+00 ( -10.253eV)
-0.3960573E+00 ( -10.777eV)
-0.4275839E+00 ( -11.635eV)
-0.4424715E+00 ( -12.040eV)
-0.4588618E+00 ( -12.486eV)
-0.4634910E+00 ( -12.612eV)
-0.4775332E+00 ( -12.994eV)
-0.4826151E+00 ( -13.133eV)
-0.4832802E+00 ( -13.151eV)
-0.4849814E+00 ( -13.197eV)
-0.4894727E+00 ( -13.319eV)
-0.5086007E+00 ( -13.840eV)
-0.5354764E+00 ( -14.571eV)
-0.5637148E+00 ( -15.340eV)
-0.5710251E+00 ( -15.539eV)
-0.6205562E+00 ( -16.886eV)
-0.6635064E+00 ( -18.055eV)
-0.6939685E+00 ( -18.884eV)
-0.7062928E+00 ( -19.219eV)
-0.7801410E+00 ( -21.229eV)
-0.7807191E+00 ( -21.245eV)
-0.8492558E+00 ( -23.110eV)
-0.1059136E+01 ( -28.821eV)
-0.1065627E+01 ( -28.997eV)
-0.1065757E+01 ( -29.001eV)
-0.1210059E+01 ( -32.928eV)
-0.1216258E+01 ( -33.096eV)
-0.1216635E+01 ( -33.107eV)
Total PSPW energy : -0.1639323432E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0136, -0.0006, -0.0010 )
spin down ( -0.0136, -0.0006, -0.0010 )
total ( -0.0136, -0.0006, -0.0010 )
ionic ( -0.0211, -0.0010, -0.0012 )
crystal ( -0.0112, -0.0235, -0.0117 )
== Crystal Dipole ==
mu = ( 0.2049, -1.9258, -0.8958 ) au
|mu| = 2.1338 au, 5.4234 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6271, -0.0347, -0.0135 ) au
|mu| = 0.6282 au, 1.5967 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
== Timing ==
cputime in seconds
prologue : 0.194555E+01
main loop : 0.102213E+02
epilogue : 0.574079E+00
total : 0.127410E+02
cputime/step: 0.417197E-01 ( 245 evalulations, 86 linesearches)
Time spent doing total step percent
total time : 0.127540E+02 0.520571E-01 100.0 %
i/o time : 0.184812E+01 0.754333E-02 14.5 %
FFTs : 0.884520E+00 0.361029E-02 6.9 %
dot products : 0.154806E+01 0.631863E-02 12.1 %
geodesic : 0.166102E+01 0.677967E-02 13.0 %
ffm_dgemm : 0.252395E+00 0.103018E-02 2.0 %
fmf_dgemm : 0.567502E+00 0.231634E-02 4.4 %
m_diagonalize : 0.318872E-01 0.130152E-03 0.3 %
exchange correlation : 0.890411E+00 0.363433E-02 7.0 %
local pseudopotentials : 0.615501E-02 0.251225E-04 0.0 %
non-local pseudopotentials : 0.100944E+01 0.412017E-02 7.9 %
hartree potentials : 0.110261E-01 0.450047E-04 0.1 %
ion-ion interaction : 0.470114E-02 0.191883E-04 0.0 %
structure factors : 0.143334E-01 0.585036E-04 0.1 %
phase factors : 0.400543E-04 0.163487E-06 0.0 %
masking and packing : 0.140323E+01 0.572746E-02 11.0 %
queue fft : 0.549056E+01 0.224104E-01 43.0 %
queue fft (serial) : 0.135016E+01 0.551088E-02 10.6 %
queue fft (message passing): 0.406601E+01 0.165959E-01 31.9 %
>>> JOB COMPLETED AT Tue May 3 23:29:57 2016 <<<
****************************************************
* *
* 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 Tue May 3 23:29:57 2016 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/C.vpp
pseudopotential is not correctly formatted:
N.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/N.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/O.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/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-C7H5N3O6-50012.movecs
new_filename: pspw-pbe-C7H5N3O6-50012.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: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
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: 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
4: 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: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 3180 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 1280 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 ficticious 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 Tue May 3 23:29:59 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1680687645E+03 -0.14119E-02 0.42147E+00
- 10 steepest descent iterations performed
20 -0.1680711974E+03 -0.12248E-04 0.80438E-04
30 -0.1680712402E+03 -0.99115E-06 0.17482E-05
40 -0.1680712440E+03 -0.86310E-07 0.32344E-06
50 -0.1680712441E+03 -0.68182E-07 0.10354E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue May 3 23:30:08 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1680712441E+03 ( -0.80034E+01/ion)
total orbital energy: -0.4506857989E+02 ( -0.10731E+01/electron)
hartree energy : 0.3121279027E+03 ( 0.74316E+01/electron)
exc-corr energy : -0.4237280566E+02 ( -0.10089E+01/electron)
ion-ion energy : 0.1764497425E+03 ( 0.84024E+01/ion)
kinetic (planewave) : 0.1172041275E+03 ( 0.27906E+01/electron)
V_local (planewave) : -0.7262685066E+03 ( -0.17292E+02/electron)
V_nl (planewave) : -0.5211704573E+01 ( -0.12409E+00/electron)
V_Coul (planewave) : 0.6242558055E+03 ( 0.14863E+02/electron)
V_xc. (planewave) : -0.5504830168E+02 ( -0.13107E+01/electron)
Virial Coefficient : -0.1384530655E+01
orbital energies:
-0.2397588E+00 ( -6.524eV)
-0.2461753E+00 ( -6.699eV)
-0.2479176E+00 ( -6.746eV)
-0.2621237E+00 ( -7.133eV)
-0.2623297E+00 ( -7.138eV)
-0.2722558E+00 ( -7.409eV)
-0.2755045E+00 ( -7.497eV)
-0.2792956E+00 ( -7.600eV)
-0.2837842E+00 ( -7.722eV)
-0.2873945E+00 ( -7.820eV)
-0.2945340E+00 ( -8.015eV)
-0.3553975E+00 ( -9.671eV)
-0.3583962E+00 ( -9.753eV)
-0.3679977E+00 ( -10.014eV)
-0.3856648E+00 ( -10.495eV)
-0.4045590E+00 ( -11.009eV)
-0.4360159E+00 ( -11.865eV)
-0.4479393E+00 ( -12.189eV)
-0.4569177E+00 ( -12.433eV)
-0.4630658E+00 ( -12.601eV)
-0.4700778E+00 ( -12.792eV)
-0.4739258E+00 ( -12.896eV)
-0.4814981E+00 ( -13.102eV)
-0.4877085E+00 ( -13.271eV)
-0.4945368E+00 ( -13.457eV)
-0.5119090E+00 ( -13.930eV)
-0.5125103E+00 ( -13.946eV)
-0.5377700E+00 ( -14.634eV)
-0.5431050E+00 ( -14.779eV)
-0.6137150E+00 ( -16.700eV)
-0.6526000E+00 ( -17.758eV)
-0.6655503E+00 ( -18.111eV)
-0.6962732E+00 ( -18.947eV)
-0.7685214E+00 ( -20.913eV)
-0.7723650E+00 ( -21.017eV)
-0.8496576E+00 ( -23.121eV)
-0.9768168E+00 ( -26.581eV)
-0.9836665E+00 ( -26.767eV)
-0.9841555E+00 ( -26.780eV)
-0.1138902E+01 ( -30.991eV)
-0.1145910E+01 ( -31.182eV)
-0.1146088E+01 ( -31.187eV)
Total PSPW energy : -0.1680712441E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0126, -0.0006, -0.0010 )
spin down ( -0.0126, -0.0006, -0.0010 )
total ( -0.0126, -0.0006, -0.0010 )
ionic ( -0.0211, -0.0010, -0.0012 )
crystal ( -0.0112, -0.0235, -0.0117 )
== Crystal Dipole ==
mu = ( 0.1192, -1.9241, -0.8949 ) au
|mu| = 2.1253 au, 5.4017 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7128, -0.0329, -0.0126 ) au
|mu| = 0.7137 au, 1.8139 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
== Timing ==
cputime in seconds
prologue : 0.233049E+01
main loop : 0.901431E+01
epilogue : 0.887321E+00
total : 0.122321E+02
cputime/step: 0.875176E-01 ( 103 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.123451E+02 0.119855E+00 100.0 %
i/o time : 0.228620E+01 0.221961E-01 18.5 %
FFTs : 0.917714E+00 0.890984E-02 7.4 %
dot products : 0.651125E+00 0.632160E-02 5.3 %
geodesic : 0.989088E+00 0.960279E-02 8.0 %
ffm_dgemm : 0.215040E+00 0.208777E-02 1.7 %
fmf_dgemm : 0.835452E+00 0.811118E-02 6.8 %
m_diagonalize : 0.156970E-01 0.152398E-03 0.1 %
exchange correlation : 0.944009E+00 0.916513E-02 7.6 %
local pseudopotentials : 0.423908E-03 0.411561E-05 0.0 %
non-local pseudopotentials : 0.139138E+01 0.135086E-01 11.3 %
hartree potentials : 0.962043E-02 0.934022E-04 0.1 %
ion-ion interaction : 0.216222E-02 0.209924E-04 0.0 %
structure factors : 0.168779E-01 0.163863E-03 0.1 %
phase factors : 0.619888E-04 0.601833E-06 0.0 %
masking and packing : 0.907528E+00 0.881095E-02 7.4 %
queue fft : 0.458617E+01 0.445260E-01 37.1 %
queue fft (serial) : 0.137680E+01 0.133669E-01 11.2 %
queue fft (message passing): 0.313477E+01 0.304347E-01 25.4 %
>>> JOB COMPLETED AT Tue May 3 23:30:09 2016 <<<
****************************************************
* *
* 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 Tue May 3 23:30:09 2016 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/C.vpp
pseudopotential is not correctly formatted:
N.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/N.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/O.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/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-C7H5N3O6-50012.movecs
new_filename: pspw-pbe-C7H5N3O6-50012.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: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
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: 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
4: 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: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 6010 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 2346 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 ficticious 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 Tue May 3 23:30:13 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681946917E+03 -0.98008E-05 0.17017E-02
20 -0.1681947112E+03 -0.28411E-06 0.43788E-06
30 -0.1681947117E+03 -0.85323E-07 0.78142E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue May 3 23:30:25 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681947117E+03 ( -0.80093E+01/ion)
total orbital energy: -0.4496428930E+02 ( -0.10706E+01/electron)
hartree energy : 0.3123580962E+03 ( 0.74371E+01/electron)
exc-corr energy : -0.4239390058E+02 ( -0.10094E+01/electron)
ion-ion energy : 0.1764497425E+03 ( 0.84024E+01/ion)
kinetic (planewave) : 0.1176220335E+03 ( 0.28005E+01/electron)
V_local (planewave) : -0.7267267143E+03 ( -0.17303E+02/electron)
V_nl (planewave) : -0.5503969076E+01 ( -0.13105E+00/electron)
V_Coul (planewave) : 0.6247161924E+03 ( 0.14874E+02/electron)
V_xc. (planewave) : -0.5507183182E+02 ( -0.13112E+01/electron)
Virial Coefficient : -0.1382277775E+01
orbital energies:
-0.2389553E+00 ( -6.502eV)
-0.2451297E+00 ( -6.670eV)
-0.2470946E+00 ( -6.724eV)
-0.2610908E+00 ( -7.105eV)
-0.2613252E+00 ( -7.111eV)
-0.2715396E+00 ( -7.389eV)
-0.2745380E+00 ( -7.471eV)
-0.2786258E+00 ( -7.582eV)
-0.2832293E+00 ( -7.707eV)
-0.2868527E+00 ( -7.806eV)
-0.2937796E+00 ( -7.994eV)
-0.3549530E+00 ( -9.659eV)
-0.3578585E+00 ( -9.738eV)
-0.3675550E+00 ( -10.002eV)
-0.3852075E+00 ( -10.482eV)
-0.4039554E+00 ( -10.992eV)
-0.4352562E+00 ( -11.844eV)
-0.4471257E+00 ( -12.167eV)
-0.4557421E+00 ( -12.401eV)
-0.4619839E+00 ( -12.571eV)
-0.4688244E+00 ( -12.757eV)
-0.4729241E+00 ( -12.869eV)
-0.4805587E+00 ( -13.077eV)
-0.4868408E+00 ( -13.248eV)
-0.4935140E+00 ( -13.429eV)
-0.5103401E+00 ( -13.887eV)
-0.5115757E+00 ( -13.921eV)
-0.5361269E+00 ( -14.589eV)
-0.5414411E+00 ( -14.733eV)
-0.6124397E+00 ( -16.665eV)
-0.6512023E+00 ( -17.720eV)
-0.6640040E+00 ( -18.069eV)
-0.6948473E+00 ( -18.908eV)
-0.7669518E+00 ( -20.870eV)
-0.7708116E+00 ( -20.975eV)
-0.8480812E+00 ( -23.078eV)
-0.9740517E+00 ( -26.506eV)
-0.9808609E+00 ( -26.691eV)
-0.9814072E+00 ( -26.706eV)
-0.1136466E+01 ( -30.925eV)
-0.1143438E+01 ( -31.115eV)
-0.1143639E+01 ( -31.120eV)
Total PSPW energy : -0.1681947117E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0127, -0.0007, -0.0010 )
spin down ( -0.0127, -0.0007, -0.0010 )
total ( -0.0127, -0.0007, -0.0010 )
ionic ( -0.0211, -0.0010, -0.0012 )
crystal ( -0.0112, -0.0235, -0.0117 )
== Crystal Dipole ==
mu = ( 0.1249, -1.9219, -0.8957 ) au
|mu| = 2.1241 au, 5.3985 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7071, -0.0307, -0.0134 ) au
|mu| = 0.7079 au, 1.7991 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
== Timing ==
cputime in seconds
prologue : 0.356740E+01
main loop : 0.129961E+02
epilogue : 0.149194E+01
total : 0.180554E+02
cputime/step: 0.232073E+00 ( 56 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.180573E+02 0.322451E+00 100.0 %
i/o time : 0.345875E+01 0.617635E-01 19.2 %
FFTs : 0.140192E+01 0.250343E-01 7.8 %
dot products : 0.683927E+00 0.122130E-01 3.8 %
geodesic : 0.105527E+01 0.188442E-01 5.8 %
ffm_dgemm : 0.190160E+00 0.339571E-02 1.1 %
fmf_dgemm : 0.902122E+00 0.161093E-01 5.0 %
m_diagonalize : 0.953363E-02 0.170243E-03 0.1 %
exchange correlation : 0.135927E+01 0.242726E-01 7.5 %
local pseudopotentials : 0.838041E-03 0.149650E-04 0.0 %
non-local pseudopotentials : 0.117332E+01 0.209521E-01 6.5 %
hartree potentials : 0.990939E-02 0.176953E-03 0.1 %
ion-ion interaction : 0.217295E-02 0.388026E-04 0.0 %
structure factors : 0.160556E-01 0.286706E-03 0.1 %
phase factors : 0.822534E-04 0.146881E-05 0.0 %
masking and packing : 0.191153E+01 0.341345E-01 10.6 %
queue fft : 0.810864E+01 0.144797E+00 44.9 %
queue fft (serial) : 0.177025E+01 0.316117E-01 9.8 %
queue fft (message passing): 0.625087E+01 0.111623E+00 34.6 %
>>> JOB COMPLETED AT Tue May 3 23:30:27 2016 <<<
****************************************************
* *
* 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 Tue May 3 23:30:27 2016 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/C.vpp
pseudopotential is not correctly formatted:
N.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/N.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/O.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_50012/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-C7H5N3O6-50012.movecs
new_filename: pspw-pbe-C7H5N3O6-50012.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: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
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: 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
4: 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: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 ficticious 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 Tue May 3 23:30:31 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757645E+03 -0.20860E-05 0.16408E-02
20 -0.1682757691E+03 -0.87734E-07 0.12325E-06
30 -0.1682757691E+03 -0.68675E-07 0.47367E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue May 3 23:31:00 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757691E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496223441E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124462073E+03 ( 0.74392E+01/electron)
exc-corr energy : -0.4242117971E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764497425E+03 ( 0.84024E+01/ion)
kinetic (planewave) : 0.1178742052E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269645984E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5660145951E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6248924145E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510410972E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381442525E+01
orbital energies:
-0.2395216E+00 ( -6.518eV)
-0.2456672E+00 ( -6.685eV)
-0.2476059E+00 ( -6.738eV)
-0.2615301E+00 ( -7.117eV)
-0.2618190E+00 ( -7.125eV)
-0.2719035E+00 ( -7.399eV)
-0.2749459E+00 ( -7.482eV)
-0.2791745E+00 ( -7.597eV)
-0.2837373E+00 ( -7.721eV)
-0.2873584E+00 ( -7.819eV)
-0.2941193E+00 ( -8.003eV)
-0.3551203E+00 ( -9.663eV)
-0.3580824E+00 ( -9.744eV)
-0.3678191E+00 ( -10.009eV)
-0.3854588E+00 ( -10.489eV)
-0.4041451E+00 ( -10.997eV)
-0.4355682E+00 ( -11.853eV)
-0.4472926E+00 ( -12.172eV)
-0.4557228E+00 ( -12.401eV)
-0.4620165E+00 ( -12.572eV)
-0.4687651E+00 ( -12.756eV)
-0.4730767E+00 ( -12.873eV)
-0.4806974E+00 ( -13.081eV)
-0.4872505E+00 ( -13.259eV)
-0.4936854E+00 ( -13.434eV)
-0.5099289E+00 ( -13.876eV)
-0.5117654E+00 ( -13.926eV)
-0.5356949E+00 ( -14.577eV)
-0.5410044E+00 ( -14.722eV)
-0.6123991E+00 ( -16.664eV)
-0.6511138E+00 ( -17.718eV)
-0.6637260E+00 ( -18.061eV)
-0.6947640E+00 ( -18.906eV)
-0.7668493E+00 ( -20.867eV)
-0.7707515E+00 ( -20.973eV)
-0.8480851E+00 ( -23.078eV)
-0.9728500E+00 ( -26.473eV)
-0.9796338E+00 ( -26.657eV)
-0.9802123E+00 ( -26.673eV)
-0.1135375E+01 ( -30.895eV)
-0.1142321E+01 ( -31.084eV)
-0.1142559E+01 ( -31.091eV)
Total PSPW energy : -0.1682757691E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0127, -0.0007, -0.0010 )
spin down ( -0.0127, -0.0007, -0.0010 )
total ( -0.0127, -0.0007, -0.0010 )
ionic ( -0.0211, -0.0010, -0.0012 )
crystal ( -0.0112, -0.0235, -0.0117 )
== Crystal Dipole ==
mu = ( 0.1244, -1.9222, -0.8964 ) au
|mu| = 2.1246 au, 5.3998 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7076, -0.0310, -0.0141 ) au
|mu| = 0.7084 au, 1.8006 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
== Timing ==
cputime in seconds
prologue : 0.431029E+01
main loop : 0.282939E+02
epilogue : 0.191636E+01
total : 0.345205E+02
cputime/step: 0.565878E+00 ( 50 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.345218E+02 0.690436E+00 100.0 %
i/o time : 0.417600E+01 0.835200E-01 12.1 %
FFTs : 0.375330E+01 0.750660E-01 10.9 %
dot products : 0.146107E+01 0.292213E-01 4.2 %
geodesic : 0.154882E+01 0.309765E-01 4.5 %
ffm_dgemm : 0.278853E+00 0.557707E-02 0.8 %
fmf_dgemm : 0.135052E+01 0.270104E-01 3.9 %
m_diagonalize : 0.810240E-02 0.162048E-03 0.0 %
exchange correlation : 0.321508E+01 0.643017E-01 9.3 %
local pseudopotentials : 0.124598E-02 0.249195E-04 0.0 %
non-local pseudopotentials : 0.241095E+01 0.482189E-01 7.0 %
hartree potentials : 0.138137E-01 0.276275E-03 0.0 %
ion-ion interaction : 0.134919E-01 0.269837E-03 0.0 %
structure factors : 0.394971E-01 0.789942E-03 0.1 %
phase factors : 0.979900E-04 0.195980E-05 0.0 %
masking and packing : 0.184402E+01 0.368804E-01 5.3 %
queue fft : 0.185086E+02 0.370171E+00 53.6 %
queue fft (serial) : 0.220556E+01 0.441112E-01 6.4 %
queue fft (message passing): 0.161860E+02 0.323720E+00 46.9 %
>>> JOB COMPLETED AT Tue May 3 23:31:02 2016 <<<
Task times cpu: 63.3s wall: 77.9s
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 Tue May 3 23:31:02 2016 <<<
================ input data ========================
input psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.800 0.850 0.850
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: 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
4: 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: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 ficticious 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 Tue May 3 23:31:03 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757692E+03 -0.30639E-07 0.21867E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue May 3 23:31:06 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757692E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496221397E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124462283E+03 ( 0.74392E+01/electron)
exc-corr energy : -0.4242118149E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764497425E+03 ( 0.84024E+01/ion)
kinetic (planewave) : 0.1178742486E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269646412E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5660165875E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6248924566E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510411207E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381442211E+01
orbital energies:
-0.2395215E+00 ( -6.518eV)
-0.2456670E+00 ( -6.685eV)
-0.2476057E+00 ( -6.738eV)
-0.2615299E+00 ( -7.117eV)
-0.2618187E+00 ( -7.125eV)
-0.2719035E+00 ( -7.399eV)
-0.2749456E+00 ( -7.482eV)
-0.2791742E+00 ( -7.597eV)
-0.2837371E+00 ( -7.721eV)
-0.2873582E+00 ( -7.819eV)
-0.2941193E+00 ( -8.003eV)
-0.3551203E+00 ( -9.663eV)
-0.3580824E+00 ( -9.744eV)
-0.3678192E+00 ( -10.009eV)
-0.3854589E+00 ( -10.489eV)
-0.4041451E+00 ( -10.997eV)
-0.4355680E+00 ( -11.853eV)
-0.4472925E+00 ( -12.172eV)
-0.4557225E+00 ( -12.401eV)
-0.4620163E+00 ( -12.572eV)
-0.4687648E+00 ( -12.756eV)
-0.4730764E+00 ( -12.873eV)
-0.4806972E+00 ( -13.081eV)
-0.4872498E+00 ( -13.259eV)
-0.4936849E+00 ( -13.434eV)
-0.5099287E+00 ( -13.876eV)
-0.5117651E+00 ( -13.926eV)
-0.5356947E+00 ( -14.577eV)
-0.5410043E+00 ( -14.722eV)
-0.6123991E+00 ( -16.664eV)
-0.6511137E+00 ( -17.718eV)
-0.6637255E+00 ( -18.061eV)
-0.6947638E+00 ( -18.906eV)
-0.7668491E+00 ( -20.867eV)
-0.7707513E+00 ( -20.973eV)
-0.8480852E+00 ( -23.078eV)
-0.9728495E+00 ( -26.473eV)
-0.9796333E+00 ( -26.657eV)
-0.9802117E+00 ( -26.673eV)
-0.1135375E+01 ( -30.895eV)
-0.1142320E+01 ( -31.084eV)
-0.1142558E+01 ( -31.091eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:
pspw-pbe-C7H5N3O6-50012.emovecs
- spin, nalpha, nbeta: 1 8
0
input epsi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.emovecs
orbital 1 current e=-0.129E+00 (error=0.140E-04) iterations 121( 99 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.129E+00 (error=0.916E-07) iterations 59( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.122E+00 (error=0.272E-05) iterations 121( 108 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.122E+00 (error=0.822E-07) iterations 11( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.117E+00 (error=0.897E-07) iterations 118( 82 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.637E-01 (error=0.972E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.648E-01 (error=0.916E-07) iterations 51( 5 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.465E-01 (error=0.106E-06) iterations 121( 78 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.465E-01 (error=0.405E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.327E-02 (error=0.883E-06) iterations 121( 73 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.328E-02 (error=0.888E-07) iterations 38( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.127E-01 (error=0.121E-05) iterations 121( 90 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.127E-01 (error=0.975E-07) iterations 41( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.316E-01 (error=0.835E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.281E-01 (error=0.232E-05) iterations 121( 68 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.280E-01 (error=0.864E-07) iterations 76( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.2804301E-01 ( 0.763eV)
0.1267997E-01 ( 0.345eV)
-0.3278886E-02 ( -0.089eV)
-0.4647043E-01 ( -1.265eV)
-0.6476012E-01 ( -1.762eV)
-0.1167429E+00 ( -3.177eV)
-0.1221475E+00 ( -3.324eV)
-0.1294315E+00 ( -3.522eV)
output epsi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.emovecs
Total PSPW energy : -0.1682757692E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0127, -0.0007, -0.0010 )
spin down ( -0.0127, -0.0007, -0.0010 )
total ( -0.0127, -0.0007, -0.0010 )
ionic ( -0.0211, -0.0010, -0.0012 )
crystal ( -0.0112, -0.0235, -0.0117 )
== Crystal Dipole ==
mu = ( 0.1244, -1.9222, -0.8964 ) au
|mu| = 2.1246 au, 5.3998 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7076, -0.0310, -0.0141 ) au
|mu| = 0.7084 au, 1.8006 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
== Timing ==
cputime in seconds
prologue : 0.164832E+01
main loop : 0.404104E+02
epilogue : 0.192553E+01
total : 0.439842E+02
cputime/step: 0.808207E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.439857E+02 0.879714E+01 100.0 %
i/o time : 0.284508E+01 0.569017E+00 6.5 %
FFTs : 0.214266E+02 0.428531E+01 48.7 %
dot products : 0.661934E+01 0.132387E+01 15.0 %
geodesic : 0.709820E-01 0.141964E-01 0.2 %
ffm_dgemm : 0.187550E-01 0.375099E-02 0.0 %
fmf_dgemm : 0.674024E-01 0.134805E-01 0.2 %
m_diagonalize : 0.741004E-03 0.148201E-03 0.0 %
exchange correlation : 0.384337E+00 0.768674E-01 0.9 %
local pseudopotentials : 0.125194E-02 0.250387E-03 0.0 %
non-local pseudopotentials : 0.830955E+01 0.166191E+01 18.9 %
hartree potentials : 0.159740E-02 0.319481E-03 0.0 %
ion-ion interaction : 0.439191E-02 0.878382E-03 0.0 %
structure factors : 0.995584E+00 0.199117E+00 2.3 %
phase factors : 0.951280E-04 0.190256E-04 0.0 %
masking and packing : 0.304690E+01 0.609380E+00 6.9 %
queue fft : 0.184191E+01 0.368381E+00 4.2 %
queue fft (serial) : 0.219047E+00 0.438094E-01 0.5 %
queue fft (message passing): 0.161099E+01 0.322198E+00 3.7 %
>>> JOB COMPLETED AT Tue May 3 23:31:46 2016 <<<
Task times cpu: 37.4s wall: 44.0s
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 Tue May 3 23:31:46 2016 <<<
============ PSPW DPLOT input data =================
input psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.movecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
number of electrons: spin up= 42 spin down= 42 ( 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: homo-restricted.cube
-----------------
cputime in seconds
total : 6.02236199378967
>>> JOB COMPLETED AT Tue May 3 23:31:52 2016 <<<
Task times cpu: 4.1s wall: 6.1s
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 Tue May 3 23:31:52 2016 <<<
============ PSPW DPLOT input data =================
input psi filename:/dtemp/bylaska/SNWC/tntjob_50012/pspw-pbe-C7H5N3O6-50012.emovecs
number of processors used: 32
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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 5.14677500724792
>>> JOB COMPLETED AT Tue May 3 23:31:57 2016 <<<
Task times cpu: 3.6s 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 276 15
current total bytes 0 0
maximum total bytes 46513752 8160744
maximum total K-bytes 46514 8161
maximum total M-bytes 47 9
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, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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: 110.2s wall: 150.6s