Accelerating Convergence for Geometry Optimization Large Systems

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Hello,

I'm trying to optimize a large system with NWChem pspw. After running for a long time (700 iterations) the change in energy is essentially 0 between steps, but "Gmax" and "Grms" are not reaching the required tolerances. The output file is quite long, so I only included the first step. I also added the convergence info for all steps at the end. Any help on how to accelerate convergence would be great. Thanks!




argument 1 = opt.nw
 NWChem w/ OpenMP: maximum threads =  2

start V-OH
memory 1000 mb
scratch_dir /global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT
permanent_dir /global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT_p
charge 2

GEOMETRY center noautosym noautoz print xyz
system crystal
  lat_a 7.52739
lat_b 7.52739
lat_c 16.52739
alpha 90.0
beta 90.0
gamma 90.0
end
C 0.47051 0.62634 0.89226
C 0.72576 0.77725 0.93407
C 0.59278 0.90565 0.92935
C 0.36675 0.34837 0.94889
C 0.97917 0.93007 0.01902
C 0.90272 0.79785 0.96335
C 0.27788 0.22229 0.00056
C 0.55518 0.09169 0.97146
C 0.19551 0.58728 0.04600
C 0.67568 0.40789 0.93062
C 0.94722 0.47728 0.98883
C 0.81690 0.19400 0.02543
C 0.19910 0.64388 0.96251
C 0.97267 0.11615 0.02531
C 0.12818 0.24169 0.05605
C 0.37127 0.07137 0.00861
C 0.65907 0.09638 0.05096
C 0.64911 0.58755 0.90484
C 0.33088 0.52139 0.92203
C 0.00523 0.64401 0.95240
C 0.53924 0.27955 0.93461
C 0.43530 0.81631 0.90980
C 0.34297 0.88855 0.04461
C 0.29076 0.82481 0.96087
C 0.81278 0.36763 0.98350
C 0.91038 0.57311 0.32310
C 0.83727 0.81163 0.14015
C 0.49349 0.65552 0.11810
C 0.17604 0.32677 0.20139
C 0.39458 0.54359 0.30328
C 0.79755 0.05323 0.24137
C 0.19619 0.77131 0.09312
C 0.46391 0.83005 0.26116
C 0.89882 0.40288 0.29268
C 0.28627 0.80320 0.24793
C 0.60853 0.36920 0.13042
C 0.72705 0.39251 0.31890
C 0.92669 0.14492 0.20426
C 0.97779 0.33015 0.21703
C 0.14141 0.92057 0.23664
C 0.59790 0.28144 0.29808
C 0.42737 0.35747 0.29435
C 0.40297 0.13898 0.17782
C 0.53450 0.66622 0.30413
C 0.06055 0.44021 0.06038
C 0.02736 0.87498 0.10639
C 0.00032 0.83554 0.27115
C 0.63221 0.11321 0.26974
C 0.22489 0.62355 0.26853
C 0.83261 0.86823 0.23036
C 0.82071 0.61168 0.14077
C 0.07668 0.03520 0.16877
C 0.51994 0.81847 0.08147
C 0.64744 0.54329 0.13478
C 0.70752 0.58249 0.34986
C 0.18204 0.52545 0.18486
C 0.05002 0.67918 0.30890
C 0.98322 0.49251 0.14722
C 0.49743 0.00735 0.23645
C 0.32803 0.26283 0.24355
C 0.55042 0.21088 0.11817
C 0.19664 0.17654 0.13929
C 0.67897 0.90831 0.08866
C 0.30263 0.61666 0.12239
O 0.73017 0.40196 0.57480
O 0.49259 0.21342 0.45086
O 0.45506 0.69421 0.59175
O 0.34169 0.33764 0.59321
O 0.22588 0.57924 0.46807
O 0.67621 0.61307 0.43118
V 0.49840 0.47461 0.50426
H 0.42529 0.12959 0.48408
H 0.59484 0.14208 0.43533
H 0.82103 0.34321 0.54157
H 0.34788 0.66240 0.61874
H 0.14579 0.63251 0.50843
H 0.33020 0.21095 0.58644
H 0.34656 0.36324 0.65166
H 0.71100 0.33323 0.62390
H 0.54663 0.69190 0.63674
H 0.18960 0.62738 0.41663
H 0.02992 0.06016 0.82473
H 0.16537 0.06320 0.89402
O 0.13729 0.11830 0.84324
H 0.02357 0.34205 0.82714
H 0.01694 0.51928 0.77683
O 0.97442 0.39783 0.78006
H 0.57941 0.61546 0.75278
H 0.70675 0.76896 0.73071
O 0.65783 0.65871 0.71167
H 0.08405 0.38606 0.48570
H 0.05705 0.24910 0.55473
O 0.01115 0.28685 0.50236
H 0.70054 0.82413 0.43852
H 0.85359 0.96127 0.42556
O 0.73109 0.95284 0.44288
H 0.46107 0.99367 0.71639
H 0.30479 0.03446 0.77553
O 0.33880 0.97241 0.72641
H 0.90653 0.57585 0.58468
H 0.91498 0.77821 0.58559
O 0.99301 0.67118 0.58470
H 0.30045 0.38756 0.78536
H 0.48609 0.33746 0.75126
O 0.38363 0.41606 0.74416
H 0.76992 0.32655 0.75167
H 0.72781 0.13242 0.73793
O 0.68139 0.24926 0.72645
H 0.06228 0.12811 0.43777
H 0.12337 0.01795 0.36237
O 0.08456 0.00845 0.41732
H 0.22750 0.96654 0.49500
H 0.37328 0.89123 0.55511
O 0.30421 0.99499 0.54075
H 0.14675 0.08726 0.66802
H 0.03255 0.24567 0.69771
O 0.04345 0.15713 0.65541
H 0.93498 0.85476 0.76551
H 0.79468 0.90280 0.83219
O 0.84227 0.94215 0.78130
H 0.85590 0.02744 0.62096
H 0.74976 0.96302 0.54488
O 0.77232 0.93905 0.60244
H 0.19867 0.77956 0.73838
H 0.05895 0.69494 0.67954
O 0.08706 0.71621 0.73711
H 0.80183 0.60942 0.46397
end

constraints
 fix atom 1:25
end

nwpw
cutoff 30 #hartree
xc pbe96-grimme4
mult 3
lmbfgs #minimizer
ewald_rcut 3.0
ewald_ncut 9
tolerances 1.0e-6 1.0e-6
end

driver
 maxiter 1000
xyz OH
end

task pspw optimize

Contents

====================================================================


                                        



Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------


Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352

Copyright (c) 1994-2018
Pacific Northwest National Laboratory
Battelle Memorial Institute

NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file

ACKNOWLEDGMENT
--------------

           This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.


          Job information
---------------

   hostname        = nid01997
program = /usr/common/software/nwchem/6.8.1/hsw/intel/19.0.3.199/bin/nwchem
date = Thu Feb 13 03:28:24 2020

   compiled        = Tue_Jul_30_11:05:55_2019
source = /global/homes/s/swowner/friesen/nwchem
nwchem branch = Development
nwchem revision = nwchem_on_git-438-g33826b4cd
ga revision = 5.6.5
use scalapack = T
input = opt.nw
prefix = V-OH.
data base = /global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT_p/V-OH.db
status = startup
nproc = 30
time left = -1s



          Memory information
------------------

   heap     =   32767994 doubles =    250.0 Mbytes
stack = 32767999 doubles = 250.0 Mbytes
global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack)
total = 131071993 doubles = 1000.0 Mbytes
verify = yes
hardfail = no


          Directory information
---------------------

0 permanent = /global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT_p
0 scratch = /global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT




NWChem Input Module
-------------------



 !!!!!!!!! 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 3.54171227 4.71470545 14.74672900
2 C 6.0000 5.46307857 5.85066388 15.43773918
3 C 6.0000 4.46208624 6.81718075 15.35972990
4 C 6.0000 2.76067028 2.62231685 15.68267510
5 C 6.0000 7.37059447 7.00099962 0.31435096
6 C 6.0000 6.79512550 6.00572811 15.92166116
7 C 6.0000 2.09171113 1.67326352 0.00925534
8 C 6.0000 4.17905638 0.69018639 16.05569829
9 C 6.0000 1.47168002 4.42068560 0.76025994
10 C 6.0000 5.08610688 3.07034711 15.38071968
11 C 6.0000 7.13009436 3.59267270 16.34277905
12 C 6.0000 6.14912489 1.46031366 0.42029153
13 C 6.0000 1.49870335 4.84673587 15.90777815
14 C 6.0000 7.32166643 0.87430635 0.41830824
15 C 6.0000 0.96486085 1.81929489 0.92636021
16 C 6.0000 2.79469409 0.53722982 0.14230083
17 C 6.0000 4.96107693 0.72548985 0.84223579
18 C 6.0000 4.88610412 4.42271799 14.95464357
19 C 6.0000 2.49066280 3.92470587 15.23874940
20 C 6.0000 0.03936825 4.84771443 15.74068624
21 C 6.0000 4.05906978 2.10428187 15.44666397
22 C 6.0000 3.27667287 6.14468373 15.03661942
23 C 6.0000 2.58166895 6.68846238 0.73728687
24 C 6.0000 2.18866392 6.20866655 15.88067323
25 C 6.0000 6.11811204 2.76729439 16.25468806
26 C 6.0000 6.85278531 4.31402248 5.33999971
27 C 6.0000 6.30245783 6.10945555 2.31631371
28 C 6.0000 3.71469169 4.93435469 1.95188476
29 C 6.0000 1.32512174 2.45972523 3.32845107
30 C 6.0000 2.97015755 4.09181393 5.01242684
31 C 6.0000 6.00346989 0.40068297 3.98921612
32 C 6.0000 1.47679864 5.80595118 1.53903056
33 C 6.0000 3.49203149 6.24811007 4.31629317
34 C 6.0000 6.76576868 3.03263488 4.83723651
35 C 6.0000 2.15486594 6.04599965 4.09763580
36 C 6.0000 4.58064264 2.77911239 2.15550220
37 C 6.0000 5.47278890 2.95457585 5.27058467
38 C 6.0000 6.97555704 1.09086936 3.37588468
39 C 6.0000 7.36020667 2.48516781 3.58693945
40 C 6.0000 1.06444822 6.92948941 3.91104157
41 C 6.0000 4.50062648 2.11850864 4.92648441
42 C 6.0000 3.21698066 2.69081610 4.86483725
43 C 6.0000 3.03331235 1.04615666 2.93890049
44 C 6.0000 4.02338996 5.01489777 5.02647512
45 C 6.0000 0.45578346 3.31363235 0.99792381
46 C 6.0000 0.20594939 6.58631570 1.75834902
47 C 6.0000 0.00240876 6.28943544 4.48140180
48 C 6.0000 4.75889123 0.85217582 4.45809818
49 C 6.0000 1.69283474 4.69370403 4.43810004
50 C 6.0000 6.26738019 6.53550582 3.80724956
51 C 6.0000 6.17780425 4.60435392 2.32656069
52 C 6.0000 0.57720027 0.26496413 2.78932761
53 C 6.0000 3.91379116 6.16094289 1.34648646
54 C 6.0000 4.87353338 4.08955571 2.22756162
55 C 6.0000 5.32577897 4.38462940 5.78227267
56 C 6.0000 1.37028608 3.95526708 3.05525332
57 C 6.0000 0.37652005 5.11245274 5.10531077
58 C 6.0000 7.40108040 3.70731485 2.43316236
59 C 6.0000 3.74434961 0.05532632 3.90790137
60 C 6.0000 2.46920974 1.97842391 4.02524583
61 C 6.0000 4.14322600 1.58737600 1.95304168
62 C 6.0000 1.48018597 1.32888543 2.30210015
63 C 6.0000 5.11087199 6.83720361 1.46531840
64 C 6.0000 2.27801404 4.64184032 2.02278726
65 O 8.0000 5.49627436 3.02570968 9.49994377
66 O 8.0000 3.70791704 1.60649557 7.45153906
67 O 8.0000 3.42541409 5.22558941 9.78008303
68 O 8.0000 2.57203389 2.54154796 9.80421302
69 O 8.0000 1.70028685 4.36016538 7.73597544
70 O 8.0000 5.09009639 4.61481699 7.12628002
71 V 23.0000 3.75165118 3.57257457 8.33410168
72 H 1.0000 3.20132369 0.97547447 8.00057895
73 H 1.0000 4.47759267 1.06949157 7.19486869
74 H 1.0000 6.18021301 2.58347552 8.95073860
75 H 1.0000 2.61862843 4.98614314 10.22615729
76 H 1.0000 1.09741819 4.76114945 8.40302090
77 H 1.0000 2.48554418 1.58790292 9.69232259
78 H 1.0000 2.60869228 2.73424914 10.77023897
79 H 1.0000 5.35197429 2.50835217 10.31143862
80 H 1.0000 4.11469720 5.20820114 10.52365031
81 H 1.0000 1.42719314 4.72253394 6.88580650
82 H 1.0000 0.22521951 0.45284778 13.63063435
83 H 1.0000 1.24480448 0.47573105 14.77581721
84 O 8.0000 1.03343537 0.89049024 13.93655634
85 H 1.0000 0.17742058 2.57474375 13.67046536
86 H 1.0000 0.12751399 3.90882308 12.83897237
87 O 8.0000 7.33483936 2.99462156 12.89235584
88 H 1.0000 4.36144504 4.63280745 12.44148864
89 H 1.0000 5.31998288 5.78826181 12.07672915
90 O 8.0000 4.95174296 4.95836707 11.76204764
91 H 1.0000 0.63267713 2.90602418 8.02735332
92 H 1.0000 0.42943760 1.87507285 9.16823905
93 O 8.0000 0.08393040 2.15923182 8.30269964
94 H 1.0000 5.27323779 6.20354792 7.24759106
95 H 1.0000 6.42530483 7.23585419 7.03339609
96 O 8.0000 5.50319956 7.17239829 7.31965048
97 H 1.0000 3.47065371 7.47974162 11.84005692
98 H 1.0000 2.29427320 0.25939386 12.81748677
99 O 8.0000 2.55027973 7.31970931 12.00566137
100 H 1.0000 6.82380486 4.33464753 9.66323439
101 H 1.0000 6.88741130 5.85789017 9.67827431
102 O 8.0000 7.47477354 5.05223362 9.66356493
103 H 1.0000 2.26160433 2.91731527 12.97995101
104 H 1.0000 3.65898901 2.54019303 12.41636701
105 O 8.0000 2.88773263 3.13184588 12.29902254
106 H 1.0000 5.79548811 2.45806920 12.42314324
107 H 1.0000 5.47850972 0.99677698 12.19605690
108 O 8.0000 5.12908827 1.87627723 12.00632247
109 H 1.0000 0.46880585 0.96433393 7.23519552
110 H 1.0000 0.92865410 0.13511665 5.98903031
111 O 8.0000 0.63651610 0.06360645 6.89721039
112 H 1.0000 1.71248123 7.27552353 8.18105805
113 H 1.0000 2.80982414 6.70863579 9.17451946
114 O 8.0000 2.28990731 7.48967778 8.93718614
115 H 1.0000 1.10464448 0.65684005 11.04062707
116 H 1.0000 0.24501654 1.84925390 11.53132528
117 O 8.0000 0.32706510 1.18277879 10.83221668
118 H 1.0000 7.03795910 6.43411188 12.65188232
119 H 1.0000 5.98186629 6.79572769 13.75392868
120 O 8.0000 6.34009478 7.09193049 12.91284981
121 H 1.0000 6.44269310 0.20655158 10.26284809
122 H 1.0000 5.64373593 7.24902712 9.00544426
123 O 8.0000 5.81355384 7.06859558 9.95676083
124 H 1.0000 1.49546657 5.86805215 12.20349423
125 H 1.0000 0.44373964 5.23108441 11.23102260
126 O 8.0000 0.65533457 5.39119199 12.18250444
127 H 1.0000 6.03568712 4.58734201 7.66821314

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 16.527 >
a= 7.527 b= 7.527 c= 16.527
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 936.5

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 0.201 >

Atomic Mass
-----------

C 12.000000
O 15.994910
V 50.944000
H 1.007825



XYZ format geometry
-------------------
127
geometry
C 3.54171227 4.71470545 14.74672900
C 5.46307857 5.85066388 15.43773918
C 4.46208624 6.81718075 15.35972990
C 2.76067028 2.62231685 15.68267510
C 7.37059447 7.00099962 0.31435096
C 6.79512550 6.00572811 15.92166116
C 2.09171113 1.67326352 0.00925534
C 4.17905638 0.69018639 16.05569829
C 1.47168002 4.42068560 0.76025994
C 5.08610688 3.07034711 15.38071968
C 7.13009436 3.59267270 16.34277905
C 6.14912489 1.46031366 0.42029153
C 1.49870335 4.84673587 15.90777815
C 7.32166643 0.87430635 0.41830824
C 0.96486085 1.81929489 0.92636021
C 2.79469409 0.53722982 0.14230083
C 4.96107693 0.72548985 0.84223579
C 4.88610412 4.42271799 14.95464357
C 2.49066280 3.92470587 15.23874940
C 0.03936825 4.84771443 15.74068624
C 4.05906978 2.10428187 15.44666397
C 3.27667287 6.14468373 15.03661942
C 2.58166895 6.68846238 0.73728687
C 2.18866392 6.20866655 15.88067323
C 6.11811204 2.76729439 16.25468806
C 6.85278531 4.31402248 5.33999971
C 6.30245783 6.10945555 2.31631371
C 3.71469169 4.93435469 1.95188476
C 1.32512174 2.45972523 3.32845107
C 2.97015755 4.09181393 5.01242684
C 6.00346989 0.40068297 3.98921612
C 1.47679864 5.80595118 1.53903056
C 3.49203149 6.24811007 4.31629317
C 6.76576868 3.03263488 4.83723651
C 2.15486594 6.04599965 4.09763580
C 4.58064264 2.77911239 2.15550220
C 5.47278890 2.95457585 5.27058467
C 6.97555704 1.09086936 3.37588468
C 7.36020667 2.48516781 3.58693945
C 1.06444822 6.92948941 3.91104157
C 4.50062648 2.11850864 4.92648441
C 3.21698066 2.69081610 4.86483725
C 3.03331235 1.04615666 2.93890049
C 4.02338996 5.01489777 5.02647512
C 0.45578346 3.31363235 0.99792381
C 0.20594939 6.58631570 1.75834902
C 0.00240876 6.28943544 4.48140180
C 4.75889123 0.85217582 4.45809818
C 1.69283474 4.69370403 4.43810004
C 6.26738019 6.53550582 3.80724956
C 6.17780425 4.60435392 2.32656069
C 0.57720027 0.26496413 2.78932761
C 3.91379116 6.16094289 1.34648646
C 4.87353338 4.08955571 2.22756162
C 5.32577897 4.38462940 5.78227267
C 1.37028608 3.95526708 3.05525332
C 0.37652005 5.11245274 5.10531077
C 7.40108040 3.70731485 2.43316236
C 3.74434961 0.05532632 3.90790137
C 2.46920974 1.97842391 4.02524583
C 4.14322600 1.58737600 1.95304168
C 1.48018597 1.32888543 2.30210015
C 5.11087199 6.83720361 1.46531840
C 2.27801404 4.64184032 2.02278726
O 5.49627436 3.02570968 9.49994377
O 3.70791704 1.60649557 7.45153906
O 3.42541409 5.22558941 9.78008303
O 2.57203389 2.54154796 9.80421302
O 1.70028685 4.36016538 7.73597544
O 5.09009639 4.61481699 7.12628002
V 3.75165118 3.57257457 8.33410168
H 3.20132369 0.97547447 8.00057895
H 4.47759267 1.06949157 7.19486869
H 6.18021301 2.58347552 8.95073860
H 2.61862843 4.98614314 10.22615729
H 1.09741819 4.76114945 8.40302090
H 2.48554418 1.58790292 9.69232259
H 2.60869228 2.73424914 10.77023897
H 5.35197429 2.50835217 10.31143862
H 4.11469720 5.20820114 10.52365031
H 1.42719314 4.72253394 6.88580650
H 0.22521951 0.45284778 13.63063435
H 1.24480448 0.47573105 14.77581721
O 1.03343537 0.89049024 13.93655634
H 0.17742058 2.57474375 13.67046536
H 0.12751399 3.90882308 12.83897237
O 7.33483936 2.99462156 12.89235584
H 4.36144504 4.63280745 12.44148864
H 5.31998288 5.78826181 12.07672915
O 4.95174296 4.95836707 11.76204764
H 0.63267713 2.90602418 8.02735332
H 0.42943760 1.87507285 9.16823905
O 0.08393040 2.15923182 8.30269964
H 5.27323779 6.20354792 7.24759106
H 6.42530483 7.23585419 7.03339609
O 5.50319956 7.17239829 7.31965048
H 3.47065371 7.47974162 11.84005692
H 2.29427320 0.25939386 12.81748677
O 2.55027973 7.31970931 12.00566137
H 6.82380486 4.33464753 9.66323439
H 6.88741130 5.85789017 9.67827431
O 7.47477354 5.05223362 9.66356493
H 2.26160433 2.91731527 12.97995101
H 3.65898901 2.54019303 12.41636701
O 2.88773263 3.13184588 12.29902254
H 5.79548811 2.45806920 12.42314324
H 5.47850972 0.99677698 12.19605690
O 5.12908827 1.87627723 12.00632247
H 0.46880585 0.96433393 7.23519552
H 0.92865410 0.13511665 5.98903031
O 0.63651610 0.06360645 6.89721039
H 1.71248123 7.27552353 8.18105805
H 2.80982414 6.70863579 9.17451946
O 2.28990731 7.48967778 8.93718614
H 1.10464448 0.65684005 11.04062707
H 0.24501654 1.84925390 11.53132528
O 0.32706510 1.18277879 10.83221668
H 7.03795910 6.43411188 12.65188232
H 5.98186629 6.79572769 13.75392868
O 6.34009478 7.09193049 12.91284981
H 6.44269310 0.20655158 10.26284809
H 5.64373593 7.24902712 9.00544426
O 5.81355384 7.06859558 9.95676083
H 1.49546657 5.86805215 12.20349423
H 0.44373964 5.23108441 11.23102260
O 0.65533457 5.39119199 12.18250444
H 6.03568712 4.58734201 7.66821314

-------------------
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 3.54171227 4.71470545 14.74672900
2 C 6.0000 5.46307857 5.85066388 15.43773918
3 C 6.0000 4.46208624 6.81718075 15.35972990
4 C 6.0000 2.76067028 2.62231685 15.68267510
5 C 6.0000 7.37059447 7.00099962 0.31435096
6 C 6.0000 6.79512550 6.00572811 15.92166116
7 C 6.0000 2.09171113 1.67326352 0.00925534
8 C 6.0000 4.17905638 0.69018639 16.05569829
9 C 6.0000 1.47168002 4.42068560 0.76025994
10 C 6.0000 5.08610688 3.07034711 15.38071968
11 C 6.0000 7.13009436 3.59267270 16.34277905
12 C 6.0000 6.14912489 1.46031366 0.42029153
13 C 6.0000 1.49870335 4.84673587 15.90777815
14 C 6.0000 7.32166643 0.87430635 0.41830824
15 C 6.0000 0.96486085 1.81929489 0.92636021
16 C 6.0000 2.79469409 0.53722982 0.14230083
17 C 6.0000 4.96107693 0.72548985 0.84223579
18 C 6.0000 4.88610412 4.42271799 14.95464357
19 C 6.0000 2.49066280 3.92470587 15.23874940
20 C 6.0000 0.03936825 4.84771443 15.74068624
21 C 6.0000 4.05906978 2.10428187 15.44666397
22 C 6.0000 3.27667287 6.14468373 15.03661942
23 C 6.0000 2.58166895 6.68846238 0.73728687
24 C 6.0000 2.18866392 6.20866655 15.88067323
25 C 6.0000 6.11811204 2.76729439 16.25468806
26 C 6.0000 6.85278531 4.31402248 5.33999971
27 C 6.0000 6.30245783 6.10945555 2.31631371
28 C 6.0000 3.71469169 4.93435469 1.95188476
29 C 6.0000 1.32512174 2.45972523 3.32845107
30 C 6.0000 2.97015755 4.09181393 5.01242684
31 C 6.0000 6.00346989 0.40068297 3.98921612
32 C 6.0000 1.47679864 5.80595118 1.53903056
33 C 6.0000 3.49203149 6.24811007 4.31629317
34 C 6.0000 6.76576868 3.03263488 4.83723651
35 C 6.0000 2.15486594 6.04599965 4.09763580
36 C 6.0000 4.58064264 2.77911239 2.15550220
37 C 6.0000 5.47278890 2.95457585 5.27058467
38 C 6.0000 6.97555704 1.09086936 3.37588468
39 C 6.0000 7.36020667 2.48516781 3.58693945
40 C 6.0000 1.06444822 6.92948941 3.91104157
41 C 6.0000 4.50062648 2.11850864 4.92648441
42 C 6.0000 3.21698066 2.69081610 4.86483725
43 C 6.0000 3.03331235 1.04615666 2.93890049
44 C 6.0000 4.02338996 5.01489777 5.02647512
45 C 6.0000 0.45578346 3.31363235 0.99792381
46 C 6.0000 0.20594939 6.58631570 1.75834902
47 C 6.0000 0.00240876 6.28943544 4.48140180
48 C 6.0000 4.75889123 0.85217582 4.45809818
49 C 6.0000 1.69283474 4.69370403 4.43810004
50 C 6.0000 6.26738019 6.53550582 3.80724956
51 C 6.0000 6.17780425 4.60435392 2.32656069
52 C 6.0000 0.57720027 0.26496413 2.78932761
53 C 6.0000 3.91379116 6.16094289 1.34648646
54 C 6.0000 4.87353338 4.08955571 2.22756162
55 C 6.0000 5.32577897 4.38462940 5.78227267
56 C 6.0000 1.37028608 3.95526708 3.05525332
57 C 6.0000 0.37652005 5.11245274 5.10531077
58 C 6.0000 7.40108040 3.70731485 2.43316236
59 C 6.0000 3.74434961 0.05532632 3.90790137
60 C 6.0000 2.46920974 1.97842391 4.02524583
61 C 6.0000 4.14322600 1.58737600 1.95304168
62 C 6.0000 1.48018597 1.32888543 2.30210015
63 C 6.0000 5.11087199 6.83720361 1.46531840
64 C 6.0000 2.27801404 4.64184032 2.02278726
65 O 8.0000 5.49627436 3.02570968 9.49994377
66 O 8.0000 3.70791704 1.60649557 7.45153906
67 O 8.0000 3.42541409 5.22558941 9.78008303
68 O 8.0000 2.57203389 2.54154796 9.80421302
69 O 8.0000 1.70028685 4.36016538 7.73597544
70 O 8.0000 5.09009639 4.61481699 7.12628002
71 V 23.0000 3.75165118 3.57257457 8.33410168
72 H 1.0000 3.20132369 0.97547447 8.00057895
73 H 1.0000 4.47759267 1.06949157 7.19486869
74 H 1.0000 6.18021301 2.58347552 8.95073860
75 H 1.0000 2.61862843 4.98614314 10.22615729
76 H 1.0000 1.09741819 4.76114945 8.40302090
77 H 1.0000 2.48554418 1.58790292 9.69232259
78 H 1.0000 2.60869228 2.73424914 10.77023897
79 H 1.0000 5.35197429 2.50835217 10.31143862
80 H 1.0000 4.11469720 5.20820114 10.52365031
81 H 1.0000 1.42719314 4.72253394 6.88580650
82 H 1.0000 0.22521951 0.45284778 13.63063435
83 H 1.0000 1.24480448 0.47573105 14.77581721
84 O 8.0000 1.03343537 0.89049024 13.93655634
85 H 1.0000 0.17742058 2.57474375 13.67046536
86 H 1.0000 0.12751399 3.90882308 12.83897237
87 O 8.0000 7.33483936 2.99462156 12.89235584
88 H 1.0000 4.36144504 4.63280745 12.44148864
89 H 1.0000 5.31998288 5.78826181 12.07672915
90 O 8.0000 4.95174296 4.95836707 11.76204764
91 H 1.0000 0.63267713 2.90602418 8.02735332
92 H 1.0000 0.42943760 1.87507285 9.16823905
93 O 8.0000 0.08393040 2.15923182 8.30269964
94 H 1.0000 5.27323779 6.20354792 7.24759106
95 H 1.0000 6.42530483 7.23585419 7.03339609
96 O 8.0000 5.50319956 7.17239829 7.31965048
97 H 1.0000 3.47065371 7.47974162 11.84005692
98 H 1.0000 2.29427320 0.25939386 12.81748677
99 O 8.0000 2.55027973 7.31970931 12.00566137
100 H 1.0000 6.82380486 4.33464753 9.66323439
101 H 1.0000 6.88741130 5.85789017 9.67827431
102 O 8.0000 7.47477354 5.05223362 9.66356493
103 H 1.0000 2.26160433 2.91731527 12.97995101
104 H 1.0000 3.65898901 2.54019303 12.41636701
105 O 8.0000 2.88773263 3.13184588 12.29902254
106 H 1.0000 5.79548811 2.45806920 12.42314324
107 H 1.0000 5.47850972 0.99677698 12.19605690
108 O 8.0000 5.12908827 1.87627723 12.00632247
109 H 1.0000 0.46880585 0.96433393 7.23519552
110 H 1.0000 0.92865410 0.13511665 5.98903031
111 O 8.0000 0.63651610 0.06360645 6.89721039
112 H 1.0000 1.71248123 7.27552353 8.18105805
113 H 1.0000 2.80982414 6.70863579 9.17451946
114 O 8.0000 2.28990731 7.48967778 8.93718614
115 H 1.0000 1.10464448 0.65684005 11.04062707
116 H 1.0000 0.24501654 1.84925390 11.53132528
117 O 8.0000 0.32706510 1.18277879 10.83221668
118 H 1.0000 7.03795910 6.43411188 12.65188232
119 H 1.0000 5.98186629 6.79572769 13.75392868
120 O 8.0000 6.34009478 7.09193049 12.91284981
121 H 1.0000 6.44269310 0.20655158 10.26284809
122 H 1.0000 5.64373593 7.24902712 9.00544426
123 O 8.0000 5.81355384 7.06859558 9.95676083
124 H 1.0000 1.49546657 5.86805215 12.20349423
125 H 1.0000 0.44373964 5.23108441 11.23102260
126 O 8.0000 0.65533457 5.39119199 12.18250444
127 H 1.0000 6.03568712 4.58734201 7.66821314

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 16.527 >
a= 7.527 b= 7.527 c= 16.527
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 936.5

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 0.201 >

Atomic Mass
-----------

C 12.000000
O 15.994910
V 50.944000
H 1.007825


****************************************************
* *
* 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 Thu Feb 13 03:28:24 2020 <<<
================ input data ======================== library name resolved from: .nwchemrc
NWCHEM_NWPW_LIBRARY set to: <
/global/common/sw/cray/cnl6/ivybridge/nwchem/6.6/intel/17.0.2.174/kdw3gtl/share
/nwchem/libraryps/>
Generating 1d pseudopotential for C

Generated formatted_filename:
/global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT_p/C.vpp
library name resolved from: .nwchemrc
NWCHEM_NWPW_LIBRARY set to: <
/global/common/sw/cray/cnl6/ivybridge/nwchem/6.6/intel/17.0.2.174/kdw3gtl/share
/nwchem/libraryps/>
Generating 1d pseudopotential for O

Generated formatted_filename:
/global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT_p/O.vpp
library name resolved from: .nwchemrc
NWCHEM_NWPW_LIBRARY set to: <
/global/common/sw/cray/cnl6/ivybridge/nwchem/6.6/intel/17.0.2.174/kdw3gtl/share
/nwchem/libraryps/>
Generating 1d pseudopotential for V

Generated formatted_filename:
/global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT_p/V.vpp
library name resolved from: .nwchemrc
NWCHEM_NWPW_LIBRARY set to: <
/global/common/sw/cray/cnl6/ivybridge/nwchem/6.6/intel/17.0.2.174/kdw3gtl/share
/nwchem/libraryps/>
Generating 1d pseudopotential for H

Generated formatted_filename:
/global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT_p/H.vpp
random planewave guess, initial psi:
V-OH.movecs
- spin, nalpha, nbeta: 2 214
212

input psi filename:/global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT_p/V-OH.movecs
Warning - Gram-Schmidt being performed on psi: 426.000000000000
272.769764598418 426.000000000000 153.230235401582

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 25


number of processors used:        30
processor grid  : 30 x 1
parallel mapping  :2d hilbert
parallel mapping  : balanced
number of threads  : 2
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: 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

3: V valence charge: 5.0000 lmax= 2
comment  : Troullier-Martins pseudopotential
pseudpotential type  : 0
highest angular component  : 2
local potential used  : 0
number of non-local projections: 8
semicore corrections included  : 1.790 (radius) 2.084 (charge)
cutoff = 2.175 2.690 1.993

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:   2.000

atomic composition:
C  : 64 O  : 21 V  : 1 H  : 41

number of electrons: spin up=   214 ( 214 per task)  down=   212 ( 212 per task) (Fourier space)
number of orbitals : spin up= 214 ( 214 per task) down= 212 ( 212 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 31.232 >
reciprocal: b1=< 0.442 0.000 -0.000 >
b2=< -0.000 0.442 -0.000 >
b3=< 0.000 0.000 0.201 >
lattice: a= 14.225 b= 14.225 c= 31.232
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 6319.6

     density cutoff= 20.000  fft= 30x 30x 64(    13528 waves      450 per task)
wavefnc cutoff= 10.000 fft= 30x 30x 64( 4777 waves 159 per task)
Ewald summation: cut radius= 3.00 and 9
Madelung Wigner-Seitz= 1.29086344 (alpha= 2.08086148 rs=11.46921436)

technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-05 (energy) 0.100E-05 (density)
maximum iterations = 1000 ( 10 inner 100 outer )





Energy Calculation



         ============ Grassmann lmbfgs iteration ============
    >>>  ITERATION STARTED AT Thu Feb 13 03:28:26 2020  <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.6902493010E+03 -0.58654E+01 0.38508E+02
- 10 steepest descent iterations performed
20 -0.7055585823E+03 -0.37379E+00 0.13435E+00
- 10 steepest descent iterations performed
30 -0.7066444945E+03 -0.33958E-01 0.84935E-02
- 10 steepest descent iterations performed
40 -0.7068039266E+03 -0.80171E-02 0.24719E-02
50 -0.7068706306E+03 -0.50463E-02 0.24333E-02
60 -0.7069018959E+03 -0.22067E-02 0.29187E-02
70 -0.7069138001E+03 -0.62640E-03 0.12483E-02
80 -0.7069194605E+03 -0.45001E-03 0.42714E-03
90 -0.7069222780E+03 -0.18869E-03 0.18259E-03
100 -0.7069236182E+03 -0.11927E-03 0.17439E-03
110 -0.7069249080E+03 -0.13999E-03 0.50986E-03
- 10 steepest descent iterations performed
120 -0.7069261934E+03 -0.86171E-04 0.48960E-04
130 -0.7069269117E+03 -0.70588E-04 0.11670E-03
140 -0.7069275126E+03 -0.49393E-04 0.17371E-03
150 -0.7069278664E+03 -0.24904E-04 0.72763E-04
160 -0.7069280537E+03 -0.12791E-04 0.22489E-04
170 -0.7069281387E+03 -0.54492E-05 0.49098E-05
180 -0.7069281730E+03 -0.26021E-05 0.16020E-05
190 -0.7069281815E+03 -0.99884E-06 0.40656E-06
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Feb 13 03:32:03 2020 <<<


Summary Of Results


number of electrons: spin up= 214.00000 down= 212.00000 (real space)

total     energy    :  -0.7069281815E+03 (   -0.55664E+01/ion)
total orbital energy: -0.5644472024E+02 ( -0.13250E+00/electron)
hartree energy  : 0.3566370051E+03 ( 0.83718E+00/electron)
exc-corr energy  : -0.1984864918E+03 ( -0.46593E+00/electron)
ion-ion energy  : -0.3518551052E+03 ( -0.27705E+01/ion)

kinetic (planewave) :   0.4549156358E+03 (    0.10679E+01/electron)
V_local (planewave) : -0.9779669074E+03 ( -0.22957E+01/electron)
V_nl (planewave) : 0.1032860829E+02 ( 0.24246E-01/electron)
V_Coul (planewave) : 0.7132740103E+03 ( 0.16744E+01/electron)
V_xc. (planewave) : -0.2569960672E+03 ( -0.60328E+00/electron)
Virial Coefficient  : -0.1124077336E+01

Dispersion energy   :  -0.5009263276E+00

Timing


cputime in seconds
 prologue    :   0.109460E+02
main loop  : 0.238080E+03
epilogue  : 0.636046E+01
total  : 0.255387E+03
cputime/step: 0.133006E+01 ( 179 evalulations, 75 linesearches)


Time spent doing total step percent
 total time                 :   0.255389E+03  0.142675E+01       100.0 %
i/o time  : 0.879267E+01 0.491210E-01 3.4 %
FFTs  : 0.184576E+01 0.103115E-01 0.7 %
dot products  : 0.512021E+02 0.286045E+00 20.0 %
geodesic  : 0.382564E+02 0.213723E+00 15.0 %
ffm_dgemm  : 0.442288E+01 0.247088E-01 1.7 %
fmf_dgemm  : 0.172955E+02 0.966229E-01 6.8 %
mmm_dgemm  : 0.405925E+01 0.226774E-01 1.6 %
m_diagonalize  : 0.177446E+01 0.991317E-02 0.7 %
exchange correlation  : 0.205315E+01 0.114701E-01 0.8 %
local pseudopotentials  : 0.465202E-02 0.259890E-04 0.0 %
non-local pseudopotentials : 0.114732E+03 0.640958E+00 44.9 %
hartree potentials  : 0.176363E-01 0.985268E-04 0.0 %
ion-ion interaction  : 0.124571E+01 0.695928E-02 0.5 %
structure factors  : 0.890498E+00 0.497485E-02 0.3 %
phase factors  : 0.564813E-03 0.315538E-05 0.0 %
masking and packing  : 0.125328E+02 0.700155E-01 4.9 %
queue fft  : 0.640869E+02 0.358028E+00 25.1 %
queue fft (serial)  : 0.269924E+02 0.150796E+00 10.6 %
queue fft (message passing): 0.346543E+02 0.193599E+00 13.6 %
non-local psp FFM  : 0.371410E+02 0.207491E+00 14.5 %
non-local psp FMF  : 0.741993E+02 0.414521E+00 29.1 %
non-local psp FFM A  : 0.422460E+00 0.236011E-02 0.2 %
non-local psp FFM B  : 0.356303E+02 0.199052E+00 14.0 %

>>> JOB COMPLETED AT Thu Feb 13 03:44:35 2020 <<<

@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -731.26878038 0.0D+00 2.18014 0.18687 0.00000 0.00000 972.0
                                                                   

         ****************************************************
* *
* 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 Thu Feb 13 03:44:35 2020 <<<
================ input data ========================

input psi filename:/global/cscratch1/sd/florianj/nwchem_scratch/V3_Carbon_OH_OPT_p/V-OH.movecs

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 25


number of processors used:        30
processor grid  : 30 x 1
parallel mapping  :2d hilbert
parallel mapping  : balanced
number of threads  : 2
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: 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

3: V valence charge: 5.0000 lmax= 2
comment  : Troullier-Martins pseudopotential
pseudpotential type  : 0
highest angular component  : 2
local potential used  : 0
number of non-local projections: 8
semicore corrections included  : 1.790 (radius) 2.085 (charge)
cutoff = 2.175 2.690 1.993

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:   2.000

atomic composition:
C  : 64 O  : 21 V  : 1 H  : 41

number of electrons: spin up=   214 ( 214 per task)  down=   212 ( 212 per task) (Fourier space)
number of orbitals : spin up= 214 ( 214 per task) down= 212 ( 212 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 31.232 >
reciprocal: b1=< 0.442 0.000 -0.000 >
b2=< -0.000 0.442 -0.000 >
b3=< 0.000 0.000 0.201 >
lattice: a= 14.225 b= 14.225 c= 31.232
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 6319.6

     density cutoff= 60.000  fft= 54x 54x112(    70161 waves     2338 per task)
wavefnc cutoff= 30.000 fft= 54x 54x112( 24785 waves 826 per task)
Ewald summation: cut radius= 3.00 and 9
Madelung Wigner-Seitz= 1.29086344 (alpha= 2.08086148 rs=11.46921436)

technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-05 (energy) 0.100E-05 (density)
maximum iterations = 1000 ( 10 inner 100 outer )





Energy Calculation



         ============ Grassmann lmbfgs iteration ============
    >>>  ITERATION STARTED AT Thu Feb 13 03:44:37 2020  <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.7312861486E+03 -0.81933E-03 0.10809E+00
20 -0.7312879958E+03 -0.33467E-04 0.55107E-04
30 -0.7312881276E+03 -0.60000E-05 0.46466E-05
40 -0.7312881639E+03 -0.23488E-05 0.29984E-05
50 -0.7312881801E+03 -0.11183E-05 0.19553E-05
60 -0.7312881821E+03 -0.96404E-06 0.47179E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Feb 13 03:47:16 2020 <<<


Summary Of Results


number of electrons: spin up= 214.00000 down= 212.00000 (real space)

total     energy    :  -0.7312881821E+03 (   -0.57582E+01/ion)
total orbital energy: -0.5788103288E+02 ( -0.13587E+00/electron)
hartree energy  : 0.3814111724E+03 ( 0.89533E+00/electron)
exc-corr energy  : -0.2042616811E+03 ( -0.47949E+00/electron)
ion-ion energy  : -0.3516173699E+03 ( -0.27686E+01/ion)

kinetic (planewave) :   0.5279393604E+03 (    0.12393E+01/electron)
V_local (planewave) : -0.1045901158E+04 ( -0.24552E+01/electron)
V_nl (planewave) : -0.3835767924E+02 ( -0.90042E-01/electron)
V_Coul (planewave) : 0.7628223448E+03 ( 0.17907E+01/electron)
V_xc. (planewave) : -0.2643839004E+03 ( -0.62062E+00/electron)
Virial Coefficient  : -0.1109635760E+01

Dispersion energy   :  -0.5008262690E+00

         --------
Step 1
--------







Also statistics at each step here.

@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -731.26878038 0.0D+00 2.18014 0.18687 0.00000 0.00000 972.0
@ 1 -731.28878025 -2.0D-02 0.32701 0.04812 0.00098 0.01289 1222.8
@ 2 -731.29310635 -4.3D-03 0.22895 0.02758 0.00062 0.00417 1427.2
@ 3 -731.29503973 -1.9D-03 0.23246 0.02147 0.00063 0.00581 1656.7
@ 4 -731.29640439 -1.4D-03 0.26992 0.02306 0.00075 0.00818 1891.2
@ 5 -731.29725933 -8.5D-04 0.11008 0.01569 0.00050 0.00499 2113.2
@ 6 -731.29676886 4.9D-04 0.45937 0.03945 0.00104 0.00979 2459.1
@ 7 -731.29808590 -1.3D-03 0.10923 0.01121 0.00051 0.00449 2710.1
@ 8 -731.29827874 -1.9D-04 0.03600 0.00549 0.00015 0.00057 2826.7
@ 9 -731.29846631 -1.9D-04 0.09036 0.00868 0.00054 0.00464 2973.0
@ 10 -731.29858782 -1.2D-04 0.03109 0.00512 0.00014 0.00116 3082.2
@ 11 -731.29866648 -7.9D-05 0.04845 0.00540 0.00014 0.00067 3196.2
@ 12 -731.29873476 -6.8D-05 0.03100 0.00431 0.00016 0.00116 3304.8
@ 13 -731.29879152 -5.7D-05 0.03487 0.00562 0.00031 0.00284 3430.6
@ 14 -731.29884090 -4.9D-05 0.01979 0.00270 0.00008 0.00041 3523.8
@ 15 -731.29890064 -6.0D-05 0.06811 0.00670 0.00043 0.00327 3656.1
@ 16 -731.29896600 -6.5D-05 0.02592 0.00379 0.00011 0.00052 3756.9
@ 17 -731.29901072 -4.5D-05 0.02758 0.00338 0.00016 0.00091 3863.3
@ 18 -731.29904616 -3.5D-05 0.05453 0.00537 0.00036 0.00198 4005.5
@ 19 -731.29908231 -3.6D-05 0.01352 0.00227 0.00008 0.00034 4096.7
@ 20 -731.29910406 -2.2D-05 0.03107 0.00306 0.00014 0.00076 4194.9
@ 21 -731.29912718 -2.3D-05 0.03983 0.00361 0.00012 0.00083 4293.3
@ 22 -731.29915929 -3.2D-05 0.01833 0.00252 0.00016 0.00095 4396.8
@ 23 -731.29917681 -1.8D-05 0.01331 0.00210 0.00019 0.00102 4503.1
@ 24 -731.29918843 -1.2D-05 0.03604 0.00270 0.00012 0.00126 4601.6
@ 25 -731.29920022 -1.2D-05 0.01061 0.00152 0.00007 0.00038 4689.9
@ 26 -731.29920658 -6.4D-06 0.03428 0.00247 0.00012 0.00064 4803.2
@ 27 -731.29920554 1.0D-06 0.03540 0.00261 0.00010 0.00051 4965.3
@ 28 -731.29921478 -9.2D-06 0.02783 0.00209 0.00003 0.00014 5051.4
@ 29 -731.29922530 -1.1D-05 0.01416 0.00155 0.00008 0.00057 5149.5
@ 30 -731.29923018 -4.9D-06 0.01150 0.00155 0.00005 0.00029 5240.1
@ 31 -731.29923809 -7.9D-06 0.00729 0.00142 0.00010 0.00071 5308.3
@ 32 -731.29925039 -1.2D-05 0.01992 0.00220 0.00022 0.00126 5426.9
@ 33 -731.29925751 -7.1D-06 0.00887 0.00139 0.00005 0.00032 5487.2
@ 34 -731.29926726 -9.7D-06 0.01343 0.00157 0.00010 0.00062 5586.6
@ 35 -731.29927862 -1.1D-05 0.00733 0.00137 0.00008 0.00058 5674.9
@ 36 -731.29929299 -1.4D-05 0.03452 0.00401 0.00041 0.00298 5815.4
@ 37 -731.29931345 -2.0D-05 0.01887 0.00199 0.00012 0.00074 5906.6
@ 38 -731.29932990 -1.6D-05 0.01490 0.00246 0.00021 0.00143 6020.8
@ 39 -731.29934515 -1.5D-05 0.01589 0.00259 0.00022 0.00170 6106.6
@ 40 -731.29937352 -2.8D-05 0.02009 0.00269 0.00015 0.00078 6205.3
@ 41 -731.29939301 -1.9D-05 0.01241 0.00231 0.00016 0.00101 6307.1
@ 42 -731.29940903 -1.6D-05 0.02042 0.00318 0.00027 0.00220 6428.4
@ 43 -731.29941915 -1.0D-05 0.00828 0.00186 0.00010 0.00084 6526.6
@ 44 -731.29942023 -1.1D-06 0.00589 0.00134 0.00006 0.00048 6634.7
@ 45 -731.29942137 -1.1D-06 0.00532 0.00100 0.00004 0.00030 6738.6
@ 46 -731.29942512 -3.8D-06 0.00546 0.00106 0.00005 0.00021 6832.3
@ 47 -731.29943128 -6.2D-06 0.01100 0.00194 0.00012 0.00091 6949.6
@ 48 -731.29943588 -4.6D-06 0.01326 0.00268 0.00014 0.00127 7077.6
@ 49 -731.29944798 -1.2D-05 0.01365 0.00264 0.00021 0.00195 7163.9
@ 50 -731.29946858 -2.1D-05 0.01105 0.00169 0.00013 0.00084 7266.4
@ 51 -731.29948390 -1.5D-05 0.00974 0.00182 0.00009 0.00047 7360.0
@ 52 -731.29949636 -1.2D-05 0.00891 0.00179 0.00009 0.00066 7451.2
@ 53 -731.29955508 -5.9D-05 0.02156 0.00270 0.00036 0.00359 7592.5
@ 54 -731.29957529 -2.0D-05 0.01879 0.00289 0.00019 0.00188 7745.8
@ 55 -731.29960234 -2.7D-05 0.01721 0.00278 0.00027 0.00179 7859.7
@ 56 -731.29961775 -1.5D-05 0.01726 0.00248 0.00012 0.00112 7973.1
@ 57 -731.29962465 -6.9D-06 0.01135 0.00155 0.00009 0.00078 8076.6
@ 58 -731.29963004 -5.4D-06 0.00697 0.00127 0.00009 0.00087 8179.9
@ 59 -731.29963746 -7.4D-06 0.00968 0.00153 0.00010 0.00090 8280.6
@ 60 -731.29964312 -5.7D-06 0.00865 0.00167 0.00010 0.00070 8401.0
@ 61 -731.29965269 -9.6D-06 0.01513 0.00207 0.00024 0.00200 8523.9
@ 62 -731.29966380 -1.1D-05 0.00662 0.00124 0.00009 0.00089 8623.3
@ 63 -731.29966759 -3.8D-06 0.00728 0.00109 0.00005 0.00029 8680.9
@ 64 -731.29967262 -5.0D-06 0.00868 0.00111 0.00006 0.00027 8767.7
@ 65 -731.29967771 -5.1D-06 0.00453 0.00087 0.00006 0.00035 8853.7
@ 66 -731.29967966 -2.0D-06 0.00466 0.00085 0.00003 0.00016 8941.8
@ 67 -731.29967887 7.9D-07 0.00392 0.00085 0.00006 0.00032 9086.9
@ 68 -731.29968216 -3.3D-06 0.00638 0.00088 0.00002 0.00011 9173.1
@ 69 -731.29968466 -2.5D-06 0.00361 0.00081 0.00004 0.00019 9260.9
@ 70 -731.29968485 -1.9D-07 0.00434 0.00097 0.00005 0.00026 9404.6
@ 71 -731.29968581 -9.6D-07 0.00724 0.00128 0.00008 0.00055 9493.2
@ 72 -731.29968961 -3.8D-06 0.00360 0.00073 0.00004 0.00028 9578.6
@ 73 -731.29969030 -6.9D-07 0.00728 0.00072 0.00002 0.00013 9665.4
@ 74 -731.29968520 5.1D-06 0.00473 0.00090 0.00004 0.00031 9894.8
@ 75 -731.29968673 -1.5D-06 0.00654 0.00104 0.00004 0.00025 9979.8
@ 76 -731.29969047 -3.7D-06 0.00987 0.00095 0.00005 0.00024 10065.0
@ 77 -731.29969199 -1.5D-06 0.00369 0.00067 0.00004 0.00023 10156.1
@ 78 -731.29954382 1.5D-04 0.07774 0.00504 0.00005 0.00034 10738.0
@ 79 -731.29954642 -2.6D-06 0.07250 0.00505 0.00023 0.00160 10849.6
@ 80 -731.29956178 -1.5D-05 0.06618 0.00427 0.00014 0.00103 10919.7
@ 81 -731.29956940 -7.6D-06 0.06604 0.00434 0.00008 0.00057 11005.4
@ 82 -731.29957535 -6.0D-06 0.05781 0.00375 0.00005 0.00039 11098.8
@ 83 -731.29959520 -2.0D-05 0.01715 0.00263 0.00022 0.00101 11217.4
@ 84 -731.29960789 -1.3D-05 0.02105 0.00203 0.00010 0.00046 11309.3
@ 85 -731.29961651 -8.6D-06 0.02762 0.00221 0.00006 0.00034 11394.3
@ 86 -731.29962222 -5.7D-06 0.01024 0.00168 0.00008 0.00047 11462.4
@ 87 -731.29962944 -7.2D-06 0.01733 0.00182 0.00021 0.00120 11567.9
@ 88 -731.29963852 -9.1D-06 0.02016 0.00172 0.00011 0.00064 11655.6
@ 89 -731.29964176 -3.2D-06 0.01945 0.00154 0.00005 0.00021 11715.7
@ 90 -731.29964816 -6.4D-06 0.01726 0.00168 0.00010 0.00061 11808.4
@ 91 -731.29966624 -1.8D-05 0.01169 0.00152 0.00013 0.00086 11918.8
@ 92 -731.29971331 -4.7D-05 0.04073 0.00326 0.00011 0.00069 12252.9
@ 93 -731.29974760 -3.4D-05 0.02244 0.00222 0.00016 0.00113 12420.9
@ 94 -731.29977058 -2.3D-05 0.01911 0.00226 0.00008 0.00061 12796.7
@ 95 -731.29977645 -5.9D-06 0.02614 0.00266 0.00004 0.00032 12954.9
@ 96 -731.29978771 -1.1D-05 0.02266 0.00272 0.00009 0.00056 13046.1
@ 97 -731.29980294 -1.5D-05 0.01375 0.00199 0.00012 0.00061 13142.1
@ 98 -731.29981258 -9.6D-06 0.02532 0.00221 0.00011 0.00063 13244.0
@ 99 -731.29982543 -1.3D-05 0.02428 0.00259 0.00013 0.00073 13343.6
@ 100 -731.29983836 -1.3D-05 0.01804 0.00172 0.00009 0.00052 13437.2
@ 101 -731.29985089 -1.3D-05 0.01673 0.00231 0.00017 0.00134 13540.4
@ 102 -731.29986147 -1.1D-05 0.01698 0.00172 0.00008 0.00039 13631.0
@ 103 -731.29986707 -5.6D-06 0.01218 0.00156 0.00008 0.00038 13729.3
@ 104 -731.29987067 -3.6D-06 0.00795 0.00158 0.00011 0.00060 13857.4
@ 105 -731.29987715 -6.5D-06 0.00962 0.00155 0.00008 0.00060 13952.9
@ 106 -731.29988527 -8.1D-06 0.00799 0.00152 0.00010 0.00046 14043.2
@ 107 -731.29988918 -3.9D-06 0.02267 0.00244 0.00014 0.00072 14142.3
@ 108 -731.29989687 -7.7D-06 0.01497 0.00115 0.00009 0.00048 14230.2
@ 109 -731.29989926 -2.4D-06 0.00733 0.00104 0.00006 0.00029 14325.7
@ 110 -731.29989745 1.8D-06 0.01282 0.00136 0.00012 0.00072 14525.3
@ 111 -731.29990328 -5.8D-06 0.01147 0.00116 0.00005 0.00037 14610.7
@ 112 -731.29990736 -4.1D-06 0.00862 0.00110 0.00006 0.00032 14701.1
@ 113 -731.29990989 -2.5D-06 0.00992 0.00115 0.00006 0.00032 14794.0
@ 114 -731.29991111 -1.2D-06 0.00893 0.00108 0.00004 0.00022 14885.4
@ 115 -731.29990866 2.4D-06 0.01138 0.00127 0.00007 0.00041 15097.4
@ 116 -731.29990933 -6.7D-07 0.01104 0.00132 0.00003 0.00016 15192.6
@ 117 -731.29991079 -1.5D-06 0.01887 0.00146 0.00002 0.00012 15280.2
@ 118 -731.29991023 5.7D-07 0.01615 0.00147 0.00003 0.00014 15378.4
@ 119 -731.29991076 -5.3D-07 0.01565 0.00144 0.00003 0.00020 15484.2
@ 120 -731.29991279 -2.0D-06 0.01790 0.00160 0.00005 0.00024 15542.3
@ 121 -731.29991491 -2.1D-06 0.01275 0.00180 0.00007 0.00026 15632.9
@ 122 -731.29991814 -3.2D-06 0.00636 0.00094 0.00003 0.00014 15691.0
@ 123 -731.29991925 -1.1D-06 0.00333 0.00054 0.00002 0.00009 15776.6
@ 124 -731.29991874 5.1D-07 0.00695 0.00087 0.00002 0.00011 15867.3
@ 125 -731.29991604 2.7D-06 0.00969 0.00141 0.00002 0.00012 16018.7
@ 126 -731.29991948 -3.4D-06 0.00951 0.00095 0.00002 0.00009 16103.9
@ 127 -731.29991899 4.9D-07 0.00620 0.00089 0.00002 0.00009 16197.8
@ 128 -731.29991734 1.7D-06 0.00871 0.00143 0.00001 0.00006 16368.4
@ 129 -731.29991847 -1.1D-06 0.00781 0.00102 0.00001 0.00007 16471.1
@ 130 -731.29991906 -6.0D-07 0.00786 0.00109 0.00001 0.00005 16556.6
@ 131 -731.29991587 3.2D-06 0.00803 0.00109 0.00002 0.00010 16723.6
@ 132 -731.29992077 -4.9D-06 0.00365 0.00063 0.00004 0.00017 16809.7
@ 133 -731.29992190 -1.1D-06 0.00566 0.00069 0.00002 0.00007 16895.0
@ 134 -731.29992120 7.0D-07 0.01183 0.00135 0.00001 0.00006 16983.6
@ 135 -731.29991837 2.8D-06 0.01291 0.00164 0.00003 0.00016 17133.9
@ 136 -731.29992196 -3.6D-06 0.00780 0.00116 0.00001 0.00006 17219.3
@ 137 -731.29992230 -3.4D-07 0.01088 0.00116 0.00002 0.00013 17311.1
@ 138 -731.29992151 8.0D-07 0.00774 0.00107 0.00002 0.00009 17411.5
@ 139 -731.29992256 -1.1D-06 0.01150 0.00161 0.00002 0.00007 17496.6
@ 140 -731.29992419 -1.6D-06 0.00569 0.00071 0.00001 0.00007 17582.1
@ 141 -731.29992479 -6.0D-07 0.00540 0.00081 0.00002 0.00010 17669.2
@ 142 -731.29992560 -8.1D-07 0.00240 0.00051 0.00002 0.00012 17754.3
@ 143 -731.29992566 -5.6D-08 0.00272 0.00059 0.00003 0.00013 17811.9
@ 144 -731.29992590 -2.5D-07 0.01184 0.00098 0.00001 0.00007 17897.1
@ 145 -731.29992474 1.2D-06 0.01207 0.00104 0.00003 0.00019 18008.4
@ 146 -731.29992573 -9.9D-07 0.01777 0.00130 0.00004 0.00024 18093.5
@ 147 -731.29992735 -1.6D-06 0.01698 0.00113 0.00002 0.00008 18179.5
@ 148 -731.29992711 2.5D-07 0.00414 0.00068 0.00001 0.00007 18267.7
@ 149 -731.29992717 -6.8D-08 0.00668 0.00090 0.00003 0.00012 18325.3
@ 150 -731.29992756 -3.9D-07 0.01268 0.00176 0.00002 0.00010 18385.3
@ 151 -731.29992810 -5.4D-07 0.00608 0.00055 0.00001 0.00005 18470.5
@ 152 -731.29992837 -2.6D-07 0.00757 0.00070 0.00002 0.00013 18555.9
@ 153 -731.29992883 -4.6D-07 0.00399 0.00054 0.00002 0.00006 18641.0
@ 154 -731.29992927 -4.4D-07 0.00239 0.00038 0.00001 0.00006 18727.2
@ 155 -731.29992950 -2.3D-07 0.00760 0.00068 0.00001 0.00006 18812.4
@ 156 -731.29992722 2.3D-06 0.00609 0.00092 0.00003 0.00020 18976.8
@ 157 -731.29992917 -2.0D-06 0.00824 0.00085 0.00003 0.00015 19062.2
@ 158 -731.29992969 -5.2D-07 0.01745 0.00117 0.00001 0.00006 19119.7
@ 159 -731.29992986 -1.7D-07 0.00864 0.00090 0.00002 0.00009 19207.4
@ 160 -731.29992892 9.4D-07 0.00683 0.00103 0.00002 0.00009 19302.5
@ 161 -731.29992967 -7.5D-07 0.01033 0.00127 0.00003 0.00014 19942.0
@ 162 -731.29993121 -1.5D-06 0.00428 0.00059 0.00002 0.00009 20027.4
@ 163 -731.29993035 8.7D-07 0.01993 0.00156 0.00001 0.00005 20117.9
@ 164 -731.29993018 1.7D-07 0.01009 0.00078 0.00002 0.00007 20259.2
@ 165 -731.29993033 -1.5D-07 0.01579 0.00175 0.00000 0.00001 20292.5
@ 166 -731.29993108 -7.5D-07 0.01563 0.00105 0.00001 0.00005 20378.5
@ 167 -731.29993127 -2.0D-07 0.01431 0.00097 0.00001 0.00004 20436.6
@ 168 -731.29993149 -2.2D-07 0.01334 0.00088 0.00001 0.00004 20522.2
@ 169 -731.29993155 -5.9D-08 0.01279 0.00087 0.00001 0.00004 20607.8
@ 170 -731.29992827 3.3D-06 0.01642 0.00135 0.00001 0.00007 20780.9
@ 171 -731.29992869 -4.2D-07 0.01030 0.00148 0.00004 0.00017 20866.7
@ 172 -731.29993087 -2.2D-06 0.00328 0.00068 0.00003 0.00012 20952.7
@ 173 -731.29993153 -6.6D-07 0.01497 0.00103 0.00001 0.00005 21038.3
@ 174 -731.29993045 1.1D-06 0.01412 0.00117 0.00001 0.00006 21131.7
@ 175 -731.29992747 3.0D-06 0.00746 0.00139 0.00001 0.00004 21312.3
@ 176 -731.29992963 -2.2D-06 0.01436 0.00116 0.00003 0.00019 21398.3
@ 177 -731.29993135 -1.7D-06 0.01272 0.00090 0.00003 0.00013 21484.0
@ 178 -731.29993166 -3.2D-07 0.01165 0.00084 0.00001 0.00004 21570.0
@ 179 -731.29992900 2.7D-06 0.01314 0.00102 0.00002 0.00009 21734.8
@ 180 -731.29993106 -2.1D-06 0.01388 0.00096 0.00002 0.00009 21820.0
@ 181 -731.29993056 5.0D-07 0.01043 0.00125 0.00004 0.00018 21906.0
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