I am getting the following error when I try to use PBE96-Grimme4 in the pspw block:
nwxc_vdw3_dftd3 is not in this build of NWChem
A feature requested has not yet been implemented
Can someone explain why I am getting this error and the solution? The calculation works fine using only pbe96. The full nwchem output file is below.
Thank you
======================== echo of input deck ========================
echo
start c64
memory stack 1600 mb heap 800 mb global 1600 mb
charge 0
GEOMETRY center noautosym noautoz print xyz
system crystal
lat_a 7.52739
lat_b 7.52739
lat_c 27.52739
alpha 90.0
beta 90.0
gamma 90.0
end
C 0.66940 0.80890 0.11945
C 0.53036 0.94027 0.11746
C 0.30177 0.36998 0.12745
C 0.91489 0.96635 0.17622
C 0.84381 0.83123 0.14150
C 0.21223 0.24913 0.15993
C 0.48695 0.11572 0.14500
C 0.13460 0.62353 0.19435
C 0.61115 0.44049 0.12057
C 0.88401 0.51170 0.16060
C 0.75104 0.23226 0.17809
C 0.14507 0.66922 0.14209
C 0.90889 0.15412 0.17963
C 0.06863 0.27625 0.19584
C 0.30289 0.09592 0.16570
C 0.59532 0.12869 0.19356
C 0.58710 0.62499 0.10615
C 0.26789 0.54707 0.11481
C 0.94657 0.67255 0.13920
C 0.47683 0.30781 0.12164
C 0.37589 0.84350 0.10744
C 0.28453 0.91621 0.18962
C 0.24056 0.84235 0.14029
C 0.74666 0.40236 0.15375
C 0.85230 0.60918 0.35918
C 0.78031 0.84975 0.24847
C 0.43402 0.69032 0.23637
C 0.11961 0.36102 0.28613
C 0.33609 0.57817 0.34880
C 0.73720 0.08685 0.31066
C 0.13715 0.80627 0.21985
C 0.40532 0.86650 0.32397
C 0.84056 0.43657 0.34226
C 0.22869 0.83944 0.31572
C 0.55070 0.40397 0.24220
C 0.66973 0.42749 0.35897
C 0.86821 0.17782 0.28855
C 0.92084 0.36259 0.29692
C 0.08318 0.95366 0.30638
C 0.53895 0.31363 0.34834
C 0.36867 0.39099 0.34379
C 0.34840 0.17461 0.27149
C 0.47566 0.70152 0.35020
C 0.99982 0.47289 0.20198
C 0.96895 0.91143 0.22798
C 0.94142 0.86982 0.32686
C 0.57413 0.14841 0.32955
C 0.40634 0.65747 0.09802
C 0.16676 0.65932 0.32782
C 0.77363 0.90229 0.30188
C 0.76087 0.64755 0.25165
C 0.01860 0.06976 0.26569
C 0.46213 0.85095 0.21304
C 0.58663 0.57798 0.24707
C 0.65260 0.62095 0.37386
C 0.12374 0.56117 0.27709
C 0.98993 0.71519 0.35018
C 0.92406 0.52633 0.25488
C 0.43928 0.04407 0.30827
C 0.27437 0.29901 0.31098
C 0.49162 0.24529 0.23459
C 0.13894 0.21182 0.24755
C 0.62115 0.94165 0.21631
C 0.24346 0.65267 0.23954
Cl 0.63160 0.66647 0.43863
end
constraints
fix atom 1:24
end
nwpw
cutoff 30
xc PBE96-Grimme4
lmbfgs
ewald_rcut 3.0
ewald_ncut 9
end
driver
maxiter 1000
xyz C-Clopt
end
task pspw optimize
====================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2017
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 = gl3074.arc-ts.umich.edu
program = nwchem
date = Fri Aug 30 11:56:17 2019
compiled = Sat_Apr_20_20:06:24_2019
source = /var/software/raeker/nwchem-6.8.1
nwchem branch = 6.8.1
nwchem revision = v6.8-133-ge032219
ga revision = 5.6.5
use scalapack = F
input = C64.nw
prefix = c64.
status = startup
nproc = 64
time left = -1s
Memory information
------------------
heap = 104857594 doubles = 800.0 Mbytes
stack = 209715199 doubles = 1600.0 Mbytes
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
total = 524287993 doubles = 4000.0 Mbytes
verify = yes
hardfail = no
NWChem Input Module
-------------------
Glassy Carbon C64
-----------------
!!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!!
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 5.03883487 6.08890577 3.28814674
2 C 6.0000 3.99222656 7.07777900 3.23336723
3 C 6.0000 2.27154048 2.78498375 3.50836586
4 C 6.0000 6.88673384 7.27409333 4.85087667
5 C 6.0000 6.35168696 6.25699239 3.89512569
6 C 6.0000 1.59753798 1.87529867 4.40245548
7 C 6.0000 3.66546256 0.87106957 3.99147155
8 C 6.0000 1.01318669 4.69355349 5.34994825
9 C 6.0000 4.60036440 3.31574002 3.31897741
10 C 6.0000 6.65428803 3.85176546 4.42089883
11 C 6.0000 5.65337099 1.74831160 4.90235289
12 C 6.0000 1.09199847 5.03747994 3.91136685
13 C 6.0000 6.84156950 1.16012135 4.94474507
14 C 6.0000 0.51660478 2.07944149 5.39096406
15 C 6.0000 2.27997116 0.72202725 4.56128852
16 C 6.0000 4.48120581 0.96869982 5.32820161
17 C 6.0000 4.41933067 4.70454348 2.92203245
18 C 6.0000 2.01651251 4.11800925 3.16041965
19 C 6.0000 7.12520155 5.06254614 3.83181269
20 C 6.0000 3.58928537 2.31700592 3.34843172
21 C 6.0000 2.82947063 6.34935347 2.95754278
22 C 6.0000 2.14176828 6.89666999 5.21974369
23 C 6.0000 1.81078894 6.34069697 3.86181754
24 C 6.0000 5.62040102 3.02872064 4.23233621
25 C 6.0000 6.41559450 4.58553544 9.88728794
26 C 6.0000 5.87369769 6.39639965 6.83973059
27 C 6.0000 3.26703781 5.19630786 6.50664917
28 C 6.0000 0.90035112 2.71753834 7.87641210
29 C 6.0000 2.52988051 4.35211108 9.60155363
30 C 6.0000 5.54919191 0.65375382 8.55165898
31 C 6.0000 1.03238154 6.06910874 6.05189669
32 C 6.0000 3.05100171 6.52248344 8.91804854
33 C 6.0000 6.32722294 3.28623265 9.42152450
34 C 6.0000 1.72143882 6.31879226 8.69094757
35 C 6.0000 4.14533367 3.04083974 6.66713386
36 C 6.0000 5.04131890 3.21788395 9.88150719
37 C 6.0000 6.53535527 1.33852049 7.94302838
38 C 6.0000 6.93152181 2.72935634 8.17343264
39 C 6.0000 0.62612830 7.17857075 8.43384175
40 C 6.0000 4.05688684 2.36081533 9.58889103
41 C 6.0000 2.77512287 2.94313422 9.46364141
42 C 6.0000 2.62254268 1.31435757 7.47341111
43 C 6.0000 3.58047833 5.28061463 9.64009198
44 C 6.0000 7.52603507 3.55962746 5.55998223
45 C 6.0000 7.29366454 6.86068907 6.27569437
46 C 6.0000 7.08643549 6.54747437 8.99760270
47 C 6.0000 4.32170042 1.11713995 9.07165137
48 C 6.0000 3.05867965 4.94903310 2.69823477
49 C 6.0000 1.25526756 4.96295877 9.02402899
50 C 6.0000 5.82341473 6.79188872 8.30996849
51 C 6.0000 5.72736523 4.87436139 6.92726769
52 C 6.0000 0.14000945 0.52511073 7.31375225
53 C 6.0000 3.47863274 6.40543252 5.86443517
54 C 6.0000 4.41579280 4.35068087 6.80119225
55 C 6.0000 4.91237471 4.67413282 10.29139003
56 C 6.0000 0.93143924 4.22414545 7.62756450
57 C 6.0000 7.45158918 5.38351405 9.63954143
58 C 6.0000 6.95576000 3.96189118 7.01618116
59 C 6.0000 3.30663188 0.33173208 8.48586852
60 C 6.0000 2.06528999 2.25076488 8.56046774
61 C 6.0000 3.70061547 1.84639349 6.45765042
62 C 6.0000 1.04585557 1.59445175 6.81440539
63 C 6.0000 4.67563830 7.08816679 5.95444973
64 C 6.0000 1.83261837 4.91290163 6.59391100
65 Cl 17.0000 4.75429952 5.01677961 12.07433908
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 7.527 0.000 0.000 >
a2=< 0.000 7.527 0.000 >
a3=< 0.000 0.000 27.527 >
a= 7.527 b= 7.527 c= 27.527
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 1559.7
reciprocal lattice vectors in a.u.
b1=< 0.442 0.000 -0.000 >
b2=< -0.000 0.442 -0.000 >
b3=< 0.000 0.000 0.121 >
Atomic Mass
-----------
C 12.000000
Cl 34.968850
XYZ format geometry
-------------------
65
geometry
C 5.03883487 6.08890577 3.28814674
C 3.99222656 7.07777900 3.23336723
C 2.27154048 2.78498375 3.50836586
C 6.88673384 7.27409333 4.85087667
C 6.35168696 6.25699239 3.89512569
C 1.59753798 1.87529867 4.40245548
C 3.66546256 0.87106957 3.99147155
C 1.01318669 4.69355349 5.34994825
C 4.60036440 3.31574002 3.31897741
C 6.65428803 3.85176546 4.42089883
C 5.65337099 1.74831160 4.90235289
C 1.09199847 5.03747994 3.91136685
C 6.84156950 1.16012135 4.94474507
C 0.51660478 2.07944149 5.39096406
C 2.27997116 0.72202725 4.56128852
C 4.48120581 0.96869982 5.32820161
C 4.41933067 4.70454348 2.92203245
C 2.01651251 4.11800925 3.16041965
C 7.12520155 5.06254614 3.83181269
C 3.58928537 2.31700592 3.34843172
C 2.82947063 6.34935347 2.95754278
C 2.14176828 6.89666999 5.21974369
C 1.81078894 6.34069697 3.86181754
C 5.62040102 3.02872064 4.23233621
C 6.41559450 4.58553544 9.88728794
C 5.87369769 6.39639965 6.83973059
C 3.26703781 5.19630786 6.50664917
C 0.90035112 2.71753834 7.87641210
C 2.52988051 4.35211108 9.60155363
C 5.54919191 0.65375382 8.55165898
C 1.03238154 6.06910874 6.05189669
C 3.05100171 6.52248344 8.91804854
C 6.32722294 3.28623265 9.42152450
C 1.72143882 6.31879226 8.69094757
C 4.14533367 3.04083974 6.66713386
C 5.04131890 3.21788395 9.88150719
C 6.53535527 1.33852049 7.94302838
C 6.93152181 2.72935634 8.17343264
C 0.62612830 7.17857075 8.43384175
C 4.05688684 2.36081533 9.58889103
C 2.77512287 2.94313422 9.46364141
C 2.62254268 1.31435757 7.47341111
C 3.58047833 5.28061463 9.64009198
C 7.52603507 3.55962746 5.55998223
C 7.29366454 6.86068907 6.27569437
C 7.08643549 6.54747437 8.99760270
C 4.32170042 1.11713995 9.07165137
C 3.05867965 4.94903310 2.69823477
C 1.25526756 4.96295877 9.02402899
C 5.82341473 6.79188872 8.30996849
C 5.72736523 4.87436139 6.92726769
C 0.14000945 0.52511073 7.31375225
C 3.47863274 6.40543252 5.86443517
C 4.41579280 4.35068087 6.80119225
C 4.91237471 4.67413282 10.29139003
C 0.93143924 4.22414545 7.62756450
C 7.45158918 5.38351405 9.63954143
C 6.95576000 3.96189118 7.01618116
C 3.30663188 0.33173208 8.48586852
C 2.06528999 2.25076488 8.56046774
C 3.70061547 1.84639349 6.45765042
C 1.04585557 1.59445175 6.81440539
C 4.67563830 7.08816679 5.95444973
C 1.83261837 4.91290163 6.59391100
Cl 4.75429952 5.01677961 12.07433908
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.72295 | 1.44092
5 C | 1 C | 2.75165 | 1.45611
5 C | 4 C | 2.82464 | 1.49473
6 C | 3 C | 2.72619 | 1.44264
12 C | 8 C | 2.79910 | 1.48122
13 C | 11 C | 2.50671 | 1.32649
14 C | 6 C | 2.79478 | 1.47893
15 C | 6 C | 2.55006 | 1.34944
15 C | 7 C | 2.84496 | 1.50549
16 C | 7 C | 2.96501 | 1.56902
16 C | 11 C | 2.77932 | 1.47075
17 C | 1 C | 2.94839 | 1.56022
17 C | 9 C | 2.75091 | 1.45572
18 C | 3 C | 2.64768 | 1.40109
18 C | 12 C | 2.84344 | 1.50468
19 C | 5 C | 2.69181 | 1.42444
19 C | 10 C | 2.69561 | 1.42645
20 C | 3 C | 2.65977 | 1.40749
20 C | 7 C | 2.99391 | 1.58431
20 C | 9 C | 2.68622 | 1.42148
21 C | 2 C | 2.64473 | 1.39953
23 C | 12 C | 2.81404 | 1.48912
23 C | 21 C | 2.57412 | 1.36217
23 C | 22 C | 2.84253 | 1.50420
24 C | 9 C | 2.64364 | 1.39896
24 C | 10 C | 2.52254 | 1.33487
24 C | 11 C | 2.73159 | 1.44550
31 C | 8 C | 2.91854 | 1.54443
31 C | 22 C | 3.05182 | 1.61495
33 C | 25 C | 2.61366 | 1.38309
34 C | 32 C | 2.57780 | 1.36411
36 C | 33 C | 2.58403 | 1.36741
37 C | 30 C | 2.54367 | 1.34605
38 C | 33 C | 2.82387 | 1.49433
38 C | 37 C | 2.76731 | 1.46440
39 C | 34 C | 2.67583 | 1.41599
40 C | 36 C | 2.52778 | 1.33765
41 C | 29 C | 2.71515 | 1.43679
41 C | 40 C | 2.67094 | 1.41340
43 C | 29 C | 2.65058 | 1.40263
43 C | 32 C | 2.89315 | 1.53099
44 C | 10 C | 2.76624 | 1.46383
45 C | 4 C | 2.90711 | 1.53838
45 C | 26 C | 3.01765 | 1.59687
47 C | 30 C | 2.66703 | 1.41133
47 C | 40 C | 2.59409 | 1.37273
48 C | 17 C | 2.64645 | 1.40044
48 C | 18 C | 2.66601 | 1.41079
48 C | 21 C | 2.72584 | 1.44245
49 C | 29 C | 2.88535 | 1.52686
49 C | 34 C | 2.78152 | 1.47192
50 C | 26 C | 2.87868 | 1.52333
50 C | 46 C | 2.75654 | 1.45870
51 C | 26 C | 2.89423 | 1.53156
53 C | 22 C | 2.95435 | 1.56338
53 C | 27 C | 2.61793 | 1.38535
54 C | 27 C | 2.75244 | 1.45653
54 C | 35 C | 2.54012 | 1.34417
54 C | 51 C | 2.67939 | 1.41787
55 C | 25 C | 2.94629 | 1.55911
55 C | 36 C | 2.86921 | 1.51832
55 C | 43 C | 3.02708 | 1.60186
56 C | 28 C | 2.88625 | 1.52734
56 C | 49 C | 3.04757 | 1.61271
57 C | 25 C | 2.51513 | 1.33095
57 C | 46 C | 2.60496 | 1.37849
58 C | 44 C | 3.05151 | 1.61479
58 C | 51 C | 2.89656 | 1.53280
59 C | 42 C | 2.96308 | 1.56799
59 C | 47 C | 2.66604 | 1.41081
60 C | 28 C | 2.70098 | 1.42930
60 C | 41 C | 2.53460 | 1.34125
60 C | 42 C | 2.90863 | 1.53918
61 C | 16 C | 3.07934 | 1.62952
61 C | 35 C | 2.44086 | 1.29165
61 C | 42 C | 2.97419 | 1.57387
62 C | 14 C | 3.01262 | 1.59421
62 C | 28 C | 2.93386 | 1.55253
62 C | 52 C | 2.81144 | 1.48775
63 C | 26 C | 3.10376 | 1.64244
63 C | 53 C | 2.60964 | 1.38096
64 C | 8 C | 2.84529 | 1.50566
64 C | 27 C | 2.76798 | 1.46475
64 C | 31 C | 2.84777 | 1.50697
64 C | 56 C | 2.89994 | 1.53458
65 Cl | 55 C | 3.44392 | 1.82244
------------------------------------------------------------------------------
number of included internuclear distances: 86
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 5 C | 126.26
2 C | 1 C | 17 C | 108.16
5 C | 1 C | 17 C | 123.93
1 C | 2 C | 21 C | 104.70
6 C | 3 C | 18 C | 131.98
6 C | 3 C | 20 C | 107.35
18 C | 3 C | 20 C | 117.29
5 C | 4 C | 45 C | 120.27
1 C | 5 C | 4 C | 131.90
1 C | 5 C | 19 C | 111.98
4 C | 5 C | 19 C | 113.87
3 C | 6 C | 14 C | 131.96
3 C | 6 C | 15 C | 112.06
14 C | 6 C | 15 C | 114.14
15 C | 7 C | 16 C | 99.33
15 C | 7 C | 20 C | 101.52
16 C | 7 C | 20 C | 108.30
12 C | 8 C | 31 C | 103.53
12 C | 8 C | 64 C | 137.70
8 C | 64 C | 31 C | 61.68
17 C | 9 C | 20 C | 125.98
17 C | 9 C | 24 C | 117.67
20 C | 9 C | 24 C | 111.16
19 C | 10 C | 24 C | 136.11
19 C | 10 C | 44 C | 107.11
24 C | 10 C | 44 C | 116.62
13 C | 11 C | 16 C | 118.01
13 C | 11 C | 24 C | 115.34
16 C | 11 C | 24 C | 125.84
8 C | 12 C | 18 C | 112.06
8 C | 12 C | 23 C | 105.14
18 C | 12 C | 23 C | 102.80
6 C | 14 C | 62 C | 108.19
6 C | 15 C | 7 C | 109.65
7 C | 16 C | 11 C | 101.58
7 C | 16 C | 61 C | 112.02
11 C | 16 C | 61 C | 107.28
1 C | 17 C | 9 C | 137.15
1 C | 17 C | 48 C | 105.57
9 C | 17 C | 48 C | 109.33
3 C | 18 C | 12 C | 124.70
3 C | 18 C | 48 C | 120.49
12 C | 18 C | 48 C | 104.92
5 C | 19 C | 10 C | 120.94
3 C | 20 C | 7 C | 107.60
3 C | 20 C | 9 C | 115.76
7 C | 20 C | 9 C | 127.98
2 C | 21 C | 23 C | 119.59
2 C | 21 C | 48 C | 114.12
23 C | 21 C | 48 C | 103.42
23 C | 22 C | 31 C | 97.16
23 C | 22 C | 53 C | 116.38
31 C | 22 C | 53 C | 102.35
12 C | 23 C | 21 C | 112.87
12 C | 23 C | 22 C | 113.56
21 C | 23 C | 22 C | 115.62
9 C | 24 C | 10 C | 122.04
9 C | 24 C | 11 C | 120.07
10 C | 24 C | 11 C | 117.58
33 C | 25 C | 55 C | 94.53
33 C | 25 C | 57 C | 123.39
55 C | 25 C | 57 C | 139.88
45 C | 26 C | 50 C | 107.14
45 C | 26 C | 51 C | 113.21
45 C | 26 C | 63 C | 109.62
50 C | 26 C | 51 C | 101.52
50 C | 26 C | 63 C | 112.76
51 C | 26 C | 63 C | 112.31
53 C | 27 C | 54 C | 118.69
53 C | 27 C | 64 C | 110.25
54 C | 27 C | 64 C | 130.39
56 C | 28 C | 60 C | 112.55
56 C | 28 C | 62 C | 126.89
60 C | 28 C | 62 C | 90.85
41 C | 29 C | 43 C | 121.60
41 C | 29 C | 49 C | 119.90
43 C | 29 C | 49 C | 111.77
37 C | 30 C | 47 C | 129.55
8 C | 31 C | 22 C | 103.34
31 C | 64 C | 8 C | 61.68
22 C | 31 C | 64 C | 102.34
34 C | 32 C | 43 C | 107.13
25 C | 33 C | 36 C | 89.64
25 C | 33 C | 38 C | 127.27
36 C | 33 C | 38 C | 129.99
32 C | 34 C | 39 C | 133.91
32 C | 34 C | 49 C | 114.11
39 C | 34 C | 49 C | 110.82
54 C | 35 C | 61 C | 170.60
33 C | 36 C | 40 C | 130.58
33 C | 36 C | 55 C | 97.05
40 C | 36 C | 55 C | 127.67
30 C | 37 C | 38 C | 127.61
33 C | 38 C | 37 C | 112.08
36 C | 40 C | 41 C | 115.01
36 C | 40 C | 47 C | 121.40
41 C | 40 C | 47 C | 120.99
29 C | 41 C | 40 C | 123.39
29 C | 41 C | 60 C | 118.72
40 C | 41 C | 60 C | 109.08
59 C | 42 C | 60 C | 94.77
59 C | 42 C | 61 C | 109.25
60 C | 42 C | 61 C | 119.88
29 C | 43 C | 32 C | 105.36
29 C | 43 C | 55 C | 112.54
32 C | 43 C | 55 C | 141.85
10 C | 44 C | 58 C | 116.21
4 C | 45 C | 26 C | 99.79
50 C | 46 C | 57 C | 126.18
30 C | 47 C | 40 C | 127.16
30 C | 47 C | 59 C | 106.86
40 C | 47 C | 59 C | 121.47
17 C | 48 C | 18 C | 124.23
17 C | 48 C | 21 C | 107.17
18 C | 48 C | 21 C | 113.30
29 C | 49 C | 34 C | 100.94
29 C | 49 C | 56 C | 108.17
34 C | 49 C | 56 C | 106.84
26 C | 50 C | 46 C | 112.51
26 C | 51 C | 54 C | 116.77
26 C | 51 C | 58 C | 121.22
54 C | 51 C | 58 C | 121.78
22 C | 53 C | 27 C | 109.56
22 C | 53 C | 63 C | 127.79
27 C | 53 C | 63 C | 122.25
27 C | 54 C | 35 C | 112.76
27 C | 54 C | 51 C | 122.22
35 C | 54 C | 51 C | 123.70
25 C | 55 C | 36 C | 78.09
25 C | 55 C | 43 C | 135.87
25 C | 55 C | 65 Cl | 110.36
36 C | 55 C | 43 C | 108.90
36 C | 55 C | 65 Cl | 116.86
43 C | 55 C | 65 Cl | 104.74
28 C | 56 C | 49 C | 108.36
28 C | 56 C | 64 C | 124.36
49 C | 56 C | 64 C | 105.05
25 C | 57 C | 46 C | 112.75
44 C | 58 C | 51 C | 112.27
42 C | 59 C | 47 C | 103.48
28 C | 60 C | 41 C | 125.81
28 C | 60 C | 42 C | 98.96
41 C | 60 C | 42 C | 126.73
16 C | 61 C | 35 C | 116.46
16 C | 61 C | 42 C | 126.40
35 C | 61 C | 42 C | 116.34
14 C | 62 C | 28 C | 111.08
14 C | 62 C | 52 C | 108.43
28 C | 62 C | 52 C | 103.49
26 C | 63 C | 53 C | 117.33
8 C | 64 C | 27 C | 120.79
8 C | 64 C | 31 C | 61.68
8 C | 64 C | 56 C | 99.88
27 C | 64 C | 31 C | 110.50
27 C | 64 C | 56 C | 134.59
31 C | 64 C | 56 C | 105.95
------------------------------------------------------------------------------
number of included internuclear angles: 156
==============================================================================
fixed atoms : 1 2 3 4
5 6 7 8
9 10 11 12
13 14 15 16
17 18 19 20
21 22 23 24
no springs found
no bondings springs found
no dihedral springs found
NWChem Constraints Module
-------------------------
General Information
-------------------
fixed atoms : 1 2 3 4
5 6 7 8
9 10 11 12
13 14 15 16
17 18 19 20
21 22 23 24
no springs found
no bondings springs found
no dihedral springs found
NWChem Geometry Optimization
----------------------------
Glassy Carbon C64
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) = 1000
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 =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 5.03883487 6.08890577 3.28814674
2 C 6.0000 3.99222656 7.07777900 3.23336723
3 C 6.0000 2.27154048 2.78498375 3.50836586
4 C 6.0000 6.88673384 7.27409333 4.85087667
5 C 6.0000 6.35168696 6.25699239 3.89512569
6 C 6.0000 1.59753798 1.87529867 4.40245548
7 C 6.0000 3.66546256 0.87106957 3.99147155
8 C 6.0000 1.01318669 4.69355349 5.34994825
9 C 6.0000 4.60036440 3.31574002 3.31897741
10 C 6.0000 6.65428803 3.85176546 4.42089883
11 C 6.0000 5.65337099 1.74831160 4.90235289
12 C 6.0000 1.09199847 5.03747994 3.91136685
13 C 6.0000 6.84156950 1.16012135 4.94474507
14 C 6.0000 0.51660478 2.07944149 5.39096406
15 C 6.0000 2.27997116 0.72202725 4.56128852
16 C 6.0000 4.48120581 0.96869982 5.32820161
17 C 6.0000 4.41933067 4.70454348 2.92203245
18 C 6.0000 2.01651251 4.11800925 3.16041965
19 C 6.0000 7.12520155 5.06254614 3.83181269
20 C 6.0000 3.58928537 2.31700592 3.34843172
21 C 6.0000 2.82947063 6.34935347 2.95754278
22 C 6.0000 2.14176828 6.89666999 5.21974369
23 C 6.0000 1.81078894 6.34069697 3.86181754
24 C 6.0000 5.62040102 3.02872064 4.23233621
25 C 6.0000 6.41559450 4.58553544 9.88728794
26 C 6.0000 5.87369769 6.39639965 6.83973059
27 C 6.0000 3.26703781 5.19630786 6.50664917
28 C 6.0000 0.90035112 2.71753834 7.87641210
29 C 6.0000 2.52988051 4.35211108 9.60155363
30 C 6.0000 5.54919191 0.65375382 8.55165898
31 C 6.0000 1.03238154 6.06910874 6.05189669
32 C 6.0000 3.05100171 6.52248344 8.91804854
33 C 6.0000 6.32722294 3.28623265 9.42152450
34 C 6.0000 1.72143882 6.31879226 8.69094757
35 C 6.0000 4.14533367 3.04083974 6.66713386
36 C 6.0000 5.04131890 3.21788395 9.88150719
37 C 6.0000 6.53535527 1.33852049 7.94302838
38 C 6.0000 6.93152181 2.72935634 8.17343264
39 C 6.0000 0.62612830 7.17857075 8.43384175
40 C 6.0000 4.05688684 2.36081533 9.58889103
41 C 6.0000 2.77512287 2.94313422 9.46364141
42 C 6.0000 2.62254268 1.31435757 7.47341111
43 C 6.0000 3.58047833 5.28061463 9.64009198
44 C 6.0000 7.52603507 3.55962746 5.55998223
45 C 6.0000 7.29366454 6.86068907 6.27569437
46 C 6.0000 7.08643549 6.54747437 8.99760270
47 C 6.0000 4.32170042 1.11713995 9.07165137
48 C 6.0000 3.05867965 4.94903310 2.69823477
49 C 6.0000 1.25526756 4.96295877 9.02402899
50 C 6.0000 5.82341473 6.79188872 8.30996849
51 C 6.0000 5.72736523 4.87436139 6.92726769
52 C 6.0000 0.14000945 0.52511073 7.31375225
53 C 6.0000 3.47863274 6.40543252 5.86443517
54 C 6.0000 4.41579280 4.35068087 6.80119225
55 C 6.0000 4.91237471 4.67413282 10.29139003
56 C 6.0000 0.93143924 4.22414545 7.62756450
57 C 6.0000 7.45158918 5.38351405 9.63954143
58 C 6.0000 6.95576000 3.96189118 7.01618116
59 C 6.0000 3.30663188 0.33173208 8.48586852
60 C 6.0000 2.06528999 2.25076488 8.56046774
61 C 6.0000 3.70061547 1.84639349 6.45765042
62 C 6.0000 1.04585557 1.59445175 6.81440539
63 C 6.0000 4.67563830 7.08816679 5.95444973
64 C 6.0000 1.83261837 4.91290163 6.59391100
65 Cl 17.0000 4.75429952 5.01677961 12.07433908
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 7.527 0.000 0.000 >
a2=< 0.000 7.527 0.000 >
a3=< 0.000 0.000 27.527 >
a= 7.527 b= 7.527 c= 27.527
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 1559.7
reciprocal lattice vectors in a.u.
b1=< 0.442 0.000 -0.000 >
b2=< -0.000 0.442 -0.000 >
b3=< 0.000 0.000 0.121 >
Atomic Mass
-----------
C 12.000000
Cl 34.968850
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Aug 30 11:56:18 2019 <<<
================ input data ========================
library name resolved from: .nwchemrc
NWCHEM_NWPW_LIBRARY set to: </sw/arcts/centos7/nwchem/6.8.1/gcc/8.2.0-mpi/data/libraryps/>
Generating 1d pseudopotential for C
library name resolved from: .nwchemrc
NWCHEM_NWPW_LIBRARY set to: </sw/arcts/centos7/nwchem/6.8.1/gcc/8.2.0-mpi/data/libraryps/>
Generating 1d pseudopotential for Cl
random planewave guess, initial psi:c64.movecs
- spin, nalpha, nbeta: 2 132 131
Warning - Gram-Schmidt being performed on psi: 263.00000000000000 168.26125942365235 263.00000000000000 94.738740576347652
Fixed ion positions: 1 2 3 4 5 6 7 8 9 10
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21 22 23 24
number of processors used: 64
processor grid : 16 x 4
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
dispersion correction= Grimme4
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: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
semicore corrections included : 1.300 (radius) 0.278 (charge)
cutoff = 1.340 1.450 1.450
total charge: 0.000
atomic composition:
C : 64 Cl : 1
number of electrons: spin up= 132 ( 33 per task) down= 131 ( 33 per task) (Fourier space)
number of orbitals : spin up= 132 ( 33 per task) down= 131 ( 33 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 14.225 0.000 0.000 >
a2=< 0.000 14.225 0.000 >
a3=< 0.000 0.000 52.019 >
reciprocal: b1=< 0.442 0.000 -0.000 >
b2=< -0.000 0.442 -0.000 >
b3=< 0.000 0.000 0.121 >
lattice: a= 14.225 b= 14.225 c= 52.019
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 10525.7
density cutoff= 20.000 fft= 30x 30x108( 22505 waves 1406 per task)
wavefnc cutoff= 10.000 fft= 30x 30x108( 7936 waves 496 per task)
Ewald summation: cut radius= 3.00 and 9
Madelung Wigner-Seitz= 0.06757316 (alpha= 0.10892740 rs=13.59525183)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
Energy Calculation
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Aug 30 11:56:20 2019 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
nwxc_vdw3_dftd3 is not in this build of NWChem 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
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------------------------------------------------------------------------
A feature requested has not yet been implemented
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
nwxc_vdw3_dftd3 is not in this build of NWChem 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
A feature requested has not yet been implemented
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
61:nwxc_vdw3_dftd3 is not in this build of NWChem:Received an Error in Communication
62:nwxc_vdw3_dftd3 is not in this build of NWChem:Received an Error in Communication
nwxc_vdw3_dftd3 is not in this build of NWChem 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
A feature requested has not yet been implemented
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
nwxc_vdw3_dftd3 is not in this build of NWChem 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
A feature requested has not yet been implemented
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
63:nwxc_vdw3_dftd3 is not in this build of NWChem:Received an Error in Communication
nwxc_vdw3_dftd3 is not in this build of NWChem 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
A feature requested has not yet been implemented
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
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