Stage_1/0.005_+e1 VASP.out output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
Status:
finished
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C N O H
POSCAR found : 4 types and 197 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.395109780195E+04 0.39511E+04 -0.28877E+05 896 0.111E+03
DAV: 2 -0.104830958542E+04 -0.49994E+04 -0.48133E+04 1160 0.298E+02
DAV: 3 -0.152535033200E+04 -0.47704E+03 -0.47206E+03 1032 0.975E+01
DAV: 4 -0.153749216994E+04 -0.12142E+02 -0.12093E+02 1104 0.167E+01
DAV: 5 -0.153787121857E+04 -0.37905E+00 -0.37857E+00 1120 0.276E+00 0.624E+01
DAV: 6 -0.144819201778E+04 0.89679E+02 -0.17259E+02 1000 0.196E+01 0.340E+01
DAV: 7 -0.143045176180E+04 0.17740E+02 -0.47552E+01 1064 0.113E+01 0.159E+01
DAV: 8 -0.142861514930E+04 0.18366E+01 -0.10626E+01 1048 0.495E+00 0.579E+00
DAV: 9 -0.142856210251E+04 0.53047E-01 -0.12611E+00 1056 0.234E+00 0.195E+00
DAV: 10 -0.142856019241E+04 0.19101E-02 -0.33667E-01 992 0.113E+00 0.623E-01
DAV: 11 -0.142856681103E+04 -0.66186E-02 -0.61173E-02 1024 0.454E-01 0.342E-01
DAV: 12 -0.142856807763E+04 -0.12666E-02 -0.94703E-03 1008 0.233E-01 0.198E-01
DAV: 13 -0.142856678181E+04 0.12958E-02 -0.39423E-03 1016 0.180E-01 0.116E-01
DAV: 14 -0.142856518579E+04 0.15960E-02 -0.23192E-03 1040 0.131E-01 0.631E-02
DAV: 15 -0.142856461167E+04 0.57411E-03 -0.10745E-03 1048 0.801E-02 0.381E-02
DAV: 16 -0.142856445598E+04 0.15569E-03 -0.24516E-04 1136 0.407E-02 0.242E-02
DAV: 17 -0.142856439823E+04 0.57755E-04 -0.35754E-05 960 0.237E-02 0.120E-02
DAV: 18 -0.142856436827E+04 0.29952E-04 -0.10683E-05 840 0.225E-02 0.681E-03
DAV: 19 -0.142856435940E+04 0.88763E-05 -0.38383E-05 1008 0.170E-02
1 F= -.14285644E+04 E0= -.14285813E+04 d E =-.142856E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.123E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142839146504E+04 0.17290E+00 -0.20810E+01 912 0.758E+00 0.137E+00
DAV: 2 -0.142844336509E+04 -0.51900E-01 -0.76322E-01 1080 0.127E+00 0.815E-01
DAV: 3 -0.142843345118E+04 0.99139E-02 -0.23838E-02 1040 0.298E-01 0.485E-01
DAV: 4 -0.142843100524E+04 0.24459E-02 -0.13861E-02 1024 0.220E-01 0.172E-01
DAV: 5 -0.142843098509E+04 0.20152E-04 -0.27671E-03 1104 0.101E-01 0.865E-02
DAV: 6 -0.142843095414E+04 0.30951E-04 -0.54227E-04 1024 0.455E-02 0.398E-02
DAV: 7 -0.142843092383E+04 0.30307E-04 -0.10855E-04 1040 0.213E-02 0.210E-02
DAV: 8 -0.142843091138E+04 0.12450E-04 -0.29328E-05 864 0.137E-02 0.805E-03
DAV: 9 -0.142843090487E+04 0.65125E-05 -0.80825E-06 648 0.951E-03
2 F= -.14284309E+04 E0= -.14284469E+04 d E =0.133455E+00
trial-energy change: 0.133455 1 .order 0.137529 -0.123065 0.398123
step: 0.2448(harm= 0.2361) dis= 0.00458 next Energy= -1428.579482 (dE=-0.151E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142855561193E+04 -0.12470E+00 -0.11851E+01 912 0.574E+00 0.103E+00
DAV: 2 -0.142858683432E+04 -0.31222E-01 -0.45738E-01 1080 0.970E-01 0.629E-01
DAV: 3 -0.142858109915E+04 0.57352E-02 -0.13213E-02 1048 0.223E-01 0.389E-01
DAV: 4 -0.142857952368E+04 0.15755E-02 -0.89761E-03 1024 0.174E-01 0.137E-01
DAV: 5 -0.142857951898E+04 0.46964E-05 -0.16896E-03 1056 0.789E-02 0.680E-02
DAV: 6 -0.142857950211E+04 0.16872E-04 -0.36365E-04 1040 0.364E-02 0.312E-02
DAV: 7 -0.142857948406E+04 0.18054E-04 -0.62743E-05 1016 0.162E-02 0.168E-02
DAV: 8 -0.142857947832E+04 0.57351E-05 -0.20610E-05 728 0.892E-03
3 F= -.14285795E+04 E0= -.14285959E+04 d E =-.151189E-01
curvature: -0.12 expect dE=-0.704E-02 dE for cont linesearch -0.455E-07
trial: gam= 0.48657 g(F)= 0.597E-01 g(S)= 0.000E+00 ort =-0.218E-03 (trialstep = 0.849E+00)
search vector abs. value= 0.886E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142859020108E+04 -0.10717E-01 -0.48263E+00 896 0.377E+00 0.625E-01
DAV: 2 -0.142859856983E+04 -0.83688E-02 -0.12870E-01 1032 0.564E-01 0.435E-01
DAV: 3 -0.142859664823E+04 0.19216E-02 -0.56431E-03 1040 0.162E-01 0.272E-01
DAV: 4 -0.142859636054E+04 0.28769E-03 -0.49380E-03 1008 0.119E-01 0.991E-02
DAV: 5 -0.142859632187E+04 0.38665E-04 -0.53104E-04 1128 0.510E-02 0.491E-02
DAV: 6 -0.142859631616E+04 0.57172E-05 -0.16540E-04 1040 0.252E-02 0.245E-02
DAV: 7 -0.142859631130E+04 0.48611E-05 -0.32467E-05 792 0.127E-02
4 F= -.14285963E+04 E0= -.14286125E+04 d E =-.168330E-01
trial-energy change: -0.016833 1 .order -0.016665 -0.050560 0.017230
step: 0.6356(harm= 0.6332) dis= 0.00692 next Energy= -1428.598474 (dE=-0.190E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142859809407E+04 -0.17779E-02 -0.30467E-01 912 0.946E-01 0.157E-01
DAV: 2 -0.142859859690E+04 -0.50283E-03 -0.80876E-03 1032 0.141E-01 0.109E-01
DAV: 3 -0.142859847212E+04 0.12478E-03 -0.34777E-04 1040 0.406E-02 0.684E-02
DAV: 4 -0.142859845252E+04 0.19599E-04 -0.30863E-04 1008 0.299E-02 0.248E-02
DAV: 5 -0.142859844908E+04 0.34484E-05 -0.30986E-05 792 0.126E-02
5 F= -.14285984E+04 E0= -.14286147E+04 d E =-.189708E-01
curvature: -0.47 expect dE=-0.217E-01 dE for cont linesearch -0.271E-07
trial: gam= 0.76320 g(F)= 0.461E-01 g(S)= 0.000E+00 ort = 0.715E-04 (trialstep = 0.730E+00)
search vector abs. value= 0.978E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142857627211E+04 0.22180E-01 -0.53186E+00 896 0.392E+00 0.616E-01
DAV: 2 -0.142858569076E+04 -0.94187E-02 -0.14860E-01 1064 0.577E-01 0.366E-01
DAV: 3 -0.142858401115E+04 0.16796E-02 -0.54499E-03 1048 0.146E-01 0.220E-01
DAV: 4 -0.142858376165E+04 0.24950E-03 -0.29526E-03 1040 0.987E-02 0.846E-02
DAV: 5 -0.142858376779E+04 -0.61402E-05 -0.46810E-04 1056 0.447E-02 0.359E-02
DAV: 6 -0.142858376267E+04 0.51266E-05 -0.72906E-05 1008 0.171E-02
6 F= -.14285838E+04 E0= -.14286004E+04 d E =0.146864E-01
trial-energy change: 0.014686 1 .order 0.014990 -0.033705 0.063685
step: 0.2558(harm= 0.2527) dis= 0.00242 next Energy= -1428.604366 (dE=-0.592E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860122483E+04 -0.17457E-01 -0.22418E+00 896 0.255E+00 0.400E-01
DAV: 2 -0.142860518828E+04 -0.39634E-02 -0.63748E-02 1064 0.376E-01 0.240E-01
DAV: 3 -0.142860446194E+04 0.72633E-03 -0.22678E-03 1056 0.946E-02 0.146E-01
DAV: 4 -0.142860435405E+04 0.10789E-03 -0.12818E-03 1048 0.636E-02 0.564E-02
DAV: 5 -0.142860435983E+04 -0.57748E-05 -0.19437E-04 1032 0.285E-02 0.231E-02
DAV: 6 -0.142860435801E+04 0.18154E-05 -0.28554E-05 752 0.104E-02
7 F= -.14286044E+04 E0= -.14286209E+04 d E =-.590893E-02
curvature: -0.27 expect dE=-0.225E-02 dE for cont linesearch -0.441E-07
trial: gam= 0.18550 g(F)= 0.841E-02 g(S)= 0.000E+00 ort =-0.127E-03 (trialstep = 0.635E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860484311E+04 -0.48328E-03 -0.52282E-01 896 0.125E+00 0.174E-01
DAV: 2 -0.142860599709E+04 -0.11540E-02 -0.15121E-02 1064 0.187E-01 0.112E-01
DAV: 3 -0.142860588240E+04 0.11469E-03 -0.58256E-04 1072 0.443E-02 0.674E-02
DAV: 4 -0.142860584306E+04 0.39339E-04 -0.21387E-04 1032 0.298E-02 0.229E-02
DAV: 5 -0.142860584121E+04 0.18498E-05 -0.43474E-05 888 0.140E-02
8 F= -.14286058E+04 E0= -.14286222E+04 d E =-.148321E-02
trial-energy change: -0.001483 1 .order -0.001477 -0.005326 0.002373
step: 0.4395(harm= 0.4395) dis= 0.00206 next Energy= -1428.606200 (dE=-0.184E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860611625E+04 -0.27318E-03 -0.49631E-02 912 0.384E-01 0.532E-02
DAV: 2 -0.142860621801E+04 -0.10176E-03 -0.14117E-03 1064 0.578E-02 0.347E-02
DAV: 3 -0.142860620666E+04 0.11344E-04 -0.60144E-05 1056 0.140E-02 0.210E-02
DAV: 4 -0.142860620255E+04 0.41141E-05 -0.18234E-05 608 0.904E-03
9 F= -.14286062E+04 E0= -.14286226E+04 d E =-.184454E-02
curvature: -0.31 expect dE=-0.181E-02 dE for cont linesearch -0.165E-07
trial: gam= 0.69284 g(F)= 0.590E-02 g(S)= 0.000E+00 ort = 0.251E-04 (trialstep = 0.596E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860664649E+04 -0.43983E-03 -0.46868E-01 896 0.117E+00 0.156E-01
DAV: 2 -0.142860753761E+04 -0.89112E-03 -0.11541E-02 1048 0.160E-01 0.103E-01
DAV: 3 -0.142860746046E+04 0.77150E-04 -0.41818E-04 1072 0.386E-02 0.632E-02
DAV: 4 -0.142860743970E+04 0.20767E-04 -0.15820E-04 1024 0.253E-02 0.229E-02
DAV: 5 -0.142860743993E+04 -0.23669E-06 -0.35548E-05 816 0.125E-02
10 F= -.14286074E+04 E0= -.14286238E+04 d E =-.123738E-02
trial-energy change: -0.001237 1 .order -0.001242 -0.003527 0.001043
step: 0.4601(harm= 0.4601) dis= 0.00128 next Energy= -1428.607564 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860751972E+04 -0.80023E-04 -0.24419E-02 912 0.268E-01 0.351E-02
DAV: 2 -0.142860756250E+04 -0.42781E-04 -0.59141E-04 1048 0.365E-02 0.239E-02
DAV: 3 -0.142860755748E+04 0.50234E-05 -0.21852E-05 680 0.906E-03
11 F= -.14286076E+04 E0= -.14286239E+04 d E =-.135493E-02
curvature: -0.45 expect dE=-0.219E-02 dE for cont linesearch -0.118E-06
trial: gam= 0.84218 g(F)= 0.488E-02 g(S)= 0.000E+00 ort =-0.550E-04 (trialstep = 0.507E+00)
search vector abs. value= 0.130E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860753529E+04 0.27213E-04 -0.42346E-01 896 0.111E+00 0.149E-01
DAV: 2 -0.142860844649E+04 -0.91120E-03 -0.11156E-02 1040 0.157E-01 0.885E-02
DAV: 3 -0.142860839528E+04 0.51205E-04 -0.34304E-04 1064 0.343E-02 0.542E-02
DAV: 4 -0.142860838984E+04 0.54408E-05 -0.11963E-04 1016 0.220E-02 0.203E-02
DAV: 5 -0.142860839140E+04 -0.15551E-05 -0.25866E-05 736 0.111E-02
12 F= -.14286084E+04 E0= -.14286247E+04 d E =-.833922E-03
trial-energy change: -0.000834 1 .order -0.000834 -0.002448 0.000780
step: 0.3842(harm= 0.3842) dis= 0.00148 next Energy= -1428.608486 (dE=-0.928E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860843653E+04 -0.46687E-04 -0.24698E-02 896 0.267E-01 0.351E-02
DAV: 2 -0.142860848658E+04 -0.50050E-04 -0.63999E-04 1040 0.379E-02 0.220E-02
DAV: 3 -0.142860848272E+04 0.38601E-05 -0.20213E-05 688 0.852E-03
13 F= -.14286085E+04 E0= -.14286248E+04 d E =-.925244E-03
curvature: -0.52 expect dE=-0.137E-02 dE for cont linesearch -0.357E-08
trial: gam= 0.54118 g(F)= 0.265E-02 g(S)= 0.000E+00 ort =-0.948E-05 (trialstep = 0.482E+00)
search vector abs. value= 0.645E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860880095E+04 -0.31437E-03 -0.19326E-01 896 0.736E-01 0.959E-02
DAV: 2 -0.142860918350E+04 -0.38255E-03 -0.47249E-03 1048 0.103E-01 0.574E-02
DAV: 3 -0.142860915817E+04 0.25330E-04 -0.13001E-04 1072 0.217E-02 0.348E-02
DAV: 4 -0.142860915446E+04 0.37062E-05 -0.57275E-05 1000 0.153E-02
14 F= -.14286092E+04 E0= -.14286254E+04 d E =-.671742E-03
trial-energy change: -0.000672 1 .order -0.000650 -0.001277 -0.000023
step: 0.4911(harm= 0.4911) dis= 0.00148 next Energy= -1428.609133 (dE=-0.650E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860915642E+04 0.17453E-05 -0.85203E-05 928 0.162E-02 0.659E-03
DAV: 2 -0.142860915624E+04 0.18530E-06 -0.42550E-06 520 0.414E-03
15 F= -.14286092E+04 E0= -.14286254E+04 d E =-.673518E-03
curvature: -0.60 expect dE=-0.114E-02 dE for cont linesearch -0.133E-05
trial: gam= 0.67654 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.120E-03 (trialstep = 0.484E+00)
search vector abs. value= 0.502E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860943742E+04 -0.28100E-03 -0.15417E-01 896 0.651E-01 0.846E-02
DAV: 2 -0.142860973571E+04 -0.29830E-03 -0.36598E-03 1032 0.882E-02 0.514E-02
DAV: 3 -0.142860971935E+04 0.16368E-04 -0.10176E-04 1080 0.179E-02 0.305E-02
DAV: 4 -0.142860971652E+04 0.28251E-05 -0.31265E-05 792 0.124E-02
16 F= -.14286097E+04 E0= -.14286259E+04 d E =-.560284E-03
trial-energy change: -0.000560 1 .order -0.000540 -0.000964 -0.000116
step: 0.5502(harm= 0.5502) dis= 0.00143 next Energy= -1428.609704 (dE=-0.548E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860972576E+04 -0.64112E-05 -0.29076E-03 912 0.891E-02 0.141E-02
DAV: 2 -0.142860973085E+04 -0.50877E-05 -0.67487E-05 920 0.123E-02
17 F= -.14286097E+04 E0= -.14286260E+04 d E =-.574608E-03
curvature: -0.69 expect dE=-0.174E-02 dE for cont linesearch -0.683E-06
trial: gam= 1.34459 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.703E-04 (trialstep = 0.212E+00)
search vector abs. value= 0.118E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861005552E+04 -0.32977E-03 -0.67301E-02 896 0.432E-01 0.572E-02
DAV: 2 -0.142861018478E+04 -0.12926E-03 -0.15823E-03 1040 0.581E-02 0.348E-02
DAV: 3 -0.142861017845E+04 0.63304E-05 -0.37409E-05 904 0.115E-02
18 F= -.14286102E+04 E0= -.14286264E+04 d E =-.447603E-03
trial-energy change: -0.000448 1 .order -0.000441 -0.000552 -0.000331
step: 0.5295(harm= 0.5295) dis= 0.00194 next Energy= -1428.610420 (dE=-0.689E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861016962E+04 0.15156E-04 -0.14981E-01 896 0.644E-01 0.853E-02
DAV: 2 -0.142861044584E+04 -0.27622E-03 -0.34271E-03 1032 0.858E-02 0.512E-02
DAV: 3 -0.142861043360E+04 0.12236E-04 -0.89710E-05 1072 0.173E-02 0.302E-02
DAV: 4 -0.142861043246E+04 0.11401E-05 -0.34287E-05 832 0.129E-02
19 F= -.14286104E+04 E0= -.14286267E+04 d E =-.701617E-03
curvature: -1.20 expect dE=-0.274E-02 dE for cont linesearch -0.174E-05
trial: gam= 0.96780 g(F)= 0.229E-02 g(S)= 0.000E+00 ort =-0.131E-03 (trialstep = 0.248E+00)
search vector abs. value= 0.131E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861065907E+04 -0.22547E-03 -0.10246E-01 896 0.534E-01 0.705E-02
DAV: 2 -0.142861085774E+04 -0.19867E-03 -0.24281E-03 1024 0.728E-02 0.421E-02
DAV: 3 -0.142861084800E+04 0.97452E-05 -0.65814E-05 1056 0.152E-02
20 F= -.14286108E+04 E0= -.14286271E+04 d E =-.415535E-03
trial-energy change: -0.000416 1 .order -0.000390 -0.000536 -0.000244
step: 0.4554(harm= 0.4554) dis= 0.00218 next Energy= -1428.610924 (dE=-0.491E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861083630E+04 0.21447E-04 -0.70171E-02 896 0.442E-01 0.620E-02
DAV: 2 -0.142861095913E+04 -0.12284E-03 -0.15723E-03 1024 0.587E-02 0.377E-02
DAV: 3 -0.142861095296E+04 0.61722E-05 -0.50264E-05 984 0.130E-02
21 F= -.14286110E+04 E0= -.14286272E+04 d E =-.520498E-03
curvature: -1.38 expect dE=-0.263E-02 dE for cont linesearch -0.686E-06
trial: gam= 0.80621 g(F)= 0.191E-02 g(S)= 0.000E+00 ort =-0.806E-04 (trialstep = 0.290E+00)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861119453E+04 -0.23540E-03 -0.10299E-01 896 0.537E-01 0.705E-02
DAV: 2 -0.142861137716E+04 -0.18263E-03 -0.22570E-03 1024 0.706E-02 0.446E-02
DAV: 3 -0.142861136731E+04 0.98487E-05 -0.61529E-05 1040 0.150E-02
22 F= -.14286114E+04 E0= -.14286276E+04 d E =-.414351E-03
trial-energy change: -0.000414 1 .order -0.000397 -0.000535 -0.000260
step: 0.5628(harm= 0.5628) dis= 0.00202 next Energy= -1428.611472 (dE=-0.520E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861134910E+04 0.28056E-04 -0.90968E-02 896 0.505E-01 0.674E-02
DAV: 2 -0.142861150647E+04 -0.15737E-03 -0.19600E-03 1024 0.658E-02 0.425E-02
DAV: 3 -0.142861149828E+04 0.81960E-05 -0.54607E-05 1000 0.140E-02
23 F= -.14286115E+04 E0= -.14286278E+04 d E =-.545317E-03
curvature: -1.57 expect dE=-0.283E-02 dE for cont linesearch -0.652E-07
trial: gam= 0.90592 g(F)= 0.181E-02 g(S)= 0.000E+00 ort =-0.207E-04 (trialstep = 0.344E+00)
search vector abs. value= 0.102E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861171474E+04 -0.20826E-03 -0.14131E-01 896 0.627E-01 0.816E-02
DAV: 2 -0.142861196165E+04 -0.24691E-03 -0.30502E-03 1040 0.814E-02 0.517E-02
DAV: 3 -0.142861194789E+04 0.13761E-04 -0.77675E-05 1064 0.165E-02 0.297E-02
DAV: 4 -0.142861194871E+04 -0.82071E-06 -0.33044E-05 848 0.117E-02
24 F= -.14286119E+04 E0= -.14286282E+04 d E =-.450432E-03
trial-energy change: -0.000450 1 .order -0.000409 -0.000615 -0.000202
step: 0.4395(harm= 0.5128) dis= 0.00153 next Energy= -1428.611977 (dE=-0.479E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861198597E+04 -0.38083E-04 -0.10972E-02 896 0.174E-01 0.234E-02
DAV: 2 -0.142861200722E+04 -0.21247E-04 -0.24833E-04 1040 0.232E-02 0.143E-02
DAV: 3 -0.142861200619E+04 0.10260E-05 -0.48946E-06 528 0.491E-03
25 F= -.14286120E+04 E0= -.14286282E+04 d E =-.507916E-03
curvature: -1.19 expect dE=-0.132E-02 dE for cont linesearch -0.246E-04
ZBRENT: increasing intervall
opt : 0.6295 next Energy= -1428.612070 (dE=-0.571E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861196283E+04 0.44386E-04 -0.43010E-02 896 0.346E-01 0.443E-02
DAV: 2 -0.142861203966E+04 -0.76832E-04 -0.93451E-04 1048 0.450E-02 0.281E-02
DAV: 3 -0.142861203525E+04 0.44184E-05 -0.20543E-05 720 0.898E-03
26 F= -.14286120E+04 E0= -.14286282E+04 d E =-.536969E-03
curvature: -3.05 expect dE=-0.647E-02 dE for cont linesearch -0.633E-05
trial: gam= 1.29168 g(F)= 0.212E-02 g(S)= 0.000E+00 ort =-0.145E-03 (trialstep = 0.218E+00)
search vector abs. value= 0.188E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861219377E+04 -0.15410E-03 -0.10222E-01 896 0.532E-01 0.670E-02
DAV: 2 -0.142861237243E+04 -0.17866E-03 -0.21871E-03 1008 0.690E-02 0.439E-02
DAV: 3 -0.142861236257E+04 0.98594E-05 -0.53833E-05 1016 0.139E-02
27 F= -.14286124E+04 E0= -.14286285E+04 d E =-.327325E-03
trial-energy change: -0.000327 1 .order -0.000321 -0.000421 -0.000221
step: 0.4600(harm= 0.4600) dis= 0.00196 next Energy= -1428.612479 (dE=-0.444E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861229857E+04 0.73856E-04 -0.12509E-01 896 0.589E-01 0.762E-02
DAV: 2 -0.142861250983E+04 -0.21126E-03 -0.26337E-03 1008 0.760E-02 0.497E-02
DAV: 3 -0.142861249837E+04 0.11461E-04 -0.70037E-05 1048 0.157E-02 0.288E-02
DAV: 4 -0.142861249984E+04 -0.14673E-05 -0.30444E-05 808 0.114E-02
28 F= -.14286125E+04 E0= -.14286286E+04 d E =-.464591E-03
curvature: -2.23 expect dE=-0.416E-02 dE for cont linesearch -0.182E-05
trial: gam= 0.65457 g(F)= 0.186E-02 g(S)= 0.000E+00 ort =-0.124E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.974E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861274132E+04 -0.24295E-03 -0.77996E-02 896 0.467E-01 0.603E-02
DAV: 2 -0.142861288652E+04 -0.14520E-03 -0.18013E-03 1024 0.638E-02 0.395E-02
DAV: 3 -0.142861287670E+04 0.98195E-05 -0.44672E-05 944 0.134E-02
29 F= -.14286129E+04 E0= -.14286290E+04 d E =-.376866E-03
trial-energy change: -0.000377 1 .order -0.000360 -0.000475 -0.000246
step: 0.5535(harm= 0.5535) dis= 0.00167 next Energy= -1428.612993 (dE=-0.493E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861284733E+04 0.39198E-04 -0.88998E-02 896 0.499E-01 0.672E-02
DAV: 2 -0.142861299701E+04 -0.14968E-03 -0.19501E-03 1032 0.668E-02 0.436E-02
DAV: 3 -0.142861298684E+04 0.10165E-04 -0.56372E-05 1048 0.144E-02 0.255E-02
DAV: 4 -0.142861298741E+04 -0.56381E-06 -0.27399E-05 768 0.107E-02
30 F= -.14286130E+04 E0= -.14286292E+04 d E =-.487570E-03
curvature: -1.51 expect dE=-0.313E-02 dE for cont linesearch -0.116E-04
trial: gam= 1.29296 g(F)= 0.206E-02 g(S)= 0.000E+00 ort =-0.273E-03 (trialstep = 0.179E+00)
search vector abs. value= 0.176E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861314660E+04 -0.15975E-03 -0.63380E-02 896 0.419E-01 0.534E-02
DAV: 2 -0.142861326340E+04 -0.11680E-03 -0.14193E-03 1016 0.556E-02 0.343E-02
DAV: 3 -0.142861325617E+04 0.72312E-05 -0.30573E-05 864 0.113E-02
31 F= -.14286133E+04 E0= -.14286295E+04 d E =-.268759E-03
trial-energy change: -0.000269 1 .order -0.000256 -0.000306 -0.000206
step: 0.5462(harm= 0.5462) dis= 0.00213 next Energy= -1428.613455 (dE=-0.467E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861297457E+04 0.28883E-03 -0.26469E-01 896 0.857E-01 0.110E-01
DAV: 2 -0.142861343630E+04 -0.46174E-03 -0.57460E-03 1016 0.112E-01 0.711E-02
DAV: 3 -0.142861340735E+04 0.28951E-04 -0.14080E-04 1064 0.228E-02 0.415E-02
DAV: 4 -0.142861340965E+04 -0.23024E-05 -0.70404E-05 992 0.169E-02
32 F= -.14286134E+04 E0= -.14286297E+04 d E =-.422246E-03
curvature: -2.81 expect dE=-0.768E-02 dE for cont linesearch -0.666E-04
ZBRENT: interpolating
opt : 0.4142 next Energy= -1428.613452 (dE=-0.465E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861336351E+04 0.43846E-04 -0.34068E-02 896 0.308E-01 0.366E-02
DAV: 2 -0.142861342245E+04 -0.58946E-04 -0.75092E-04 1000 0.403E-02 0.251E-02
DAV: 3 -0.142861341729E+04 0.51587E-05 -0.15581E-05 680 0.785E-03
33 F= -.14286134E+04 E0= -.14286297E+04 d E =-.429885E-03
curvature: -1.80 expect dE=-0.320E-02 dE for cont linesearch -0.353E-05
trial: gam= 0.54726 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.186E-03 (trialstep = 0.226E+00)
search vector abs. value= 0.726E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861365213E+04 -0.22968E-03 -0.43585E-02 896 0.348E-01 0.429E-02
DAV: 2 -0.142861373574E+04 -0.83613E-04 -0.10316E-03 1056 0.478E-02 0.290E-02
DAV: 3 -0.142861372816E+04 0.75800E-05 -0.23636E-05 728 0.993E-03
34 F= -.14286137E+04 E0= -.14286300E+04 d E =-.310867E-03
trial-energy change: -0.000311 1 .order -0.000312 -0.000424 -0.000200
step: 0.4272(harm= 0.4272) dis= 0.00144 next Energy= -1428.613818 (dE=-0.401E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861375766E+04 -0.21923E-04 -0.33669E-02 896 0.306E-01 0.415E-02
DAV: 2 -0.142861381376E+04 -0.56102E-04 -0.72303E-04 1056 0.401E-02 0.272E-02
DAV: 3 -0.142861380878E+04 0.49855E-05 -0.18884E-05 688 0.893E-03
35 F= -.14286138E+04 E0= -.14286300E+04 d E =-.391486E-03
curvature: -0.83 expect dE=-0.987E-03 dE for cont linesearch -0.802E-07
trial: gam= 0.80983 g(F)= 0.120E-02 g(S)= 0.000E+00 ort =-0.265E-04 (trialstep = 0.266E+00)
search vector abs. value= 0.591E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861397933E+04 -0.16557E-03 -0.47678E-02 896 0.362E-01 0.469E-02
DAV: 2 -0.142861406169E+04 -0.82356E-04 -0.10181E-03 1048 0.471E-02 0.304E-02
DAV: 3 -0.142861405586E+04 0.58334E-05 -0.23283E-05 736 0.100E-02
36 F= -.14286141E+04 E0= -.14286303E+04 d E =-.247078E-03
trial-energy change: -0.000247 1 .order -0.000248 -0.000312 -0.000183
step: 0.6443(harm= 0.6443) dis= 0.00150 next Energy= -1428.614187 (dE=-0.378E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861402183E+04 0.39859E-04 -0.96102E-02 896 0.514E-01 0.665E-02
DAV: 2 -0.142861418654E+04 -0.16471E-03 -0.20427E-03 1048 0.667E-02 0.432E-02
DAV: 3 -0.142861417510E+04 0.11435E-04 -0.50396E-05 960 0.141E-02 0.250E-02
DAV: 4 -0.142861417547E+04 -0.37230E-06 -0.25134E-05 696 0.104E-02
37 F= -.14286142E+04 E0= -.14286304E+04 d E =-.366695E-03
curvature: -1.62 expect dE=-0.316E-02 dE for cont linesearch -0.419E-05
trial: gam= 1.53942 g(F)= 0.194E-02 g(S)= 0.000E+00 ort =-0.123E-03 (trialstep = 0.130E+00)
search vector abs. value= 0.156E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861434064E+04 -0.16554E-03 -0.29466E-02 896 0.284E-01 0.366E-02
DAV: 2 -0.142861439251E+04 -0.51868E-04 -0.63580E-04 1008 0.371E-02 0.233E-02
DAV: 3 -0.142861438906E+04 0.34533E-05 -0.12943E-05 632 0.763E-03
38 F= -.14286144E+04 E0= -.14286306E+04 d E =-.213585E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000214 1 .order -0.000208 -0.000228 -0.000187
step: 0.5190(harm= 0.7350) dis= 0.00211 next Energy= -1428.614820 (dE=-0.645E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861427046E+04 0.12205E-03 -0.26275E-01 896 0.848E-01 0.108E-01
DAV: 2 -0.142861471621E+04 -0.44575E-03 -0.55444E-03 1008 0.109E-01 0.699E-02
DAV: 3 -0.142861468620E+04 0.30012E-04 -0.13138E-04 1072 0.220E-02 0.404E-02
DAV: 4 -0.142861468736E+04 -0.11617E-05 -0.66853E-05 1000 0.165E-02
39 F= -.14286147E+04 E0= -.14286308E+04 d E =-.511888E-03
curvature: -2.85 expect dE=-0.481E-02 dE for cont linesearch -0.698E-05
trial: gam= 0.75786 g(F)= 0.169E-02 g(S)= 0.000E+00 ort =-0.195E-03 (trialstep = 0.208E+00)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861490294E+04 -0.21674E-03 -0.47454E-02 896 0.363E-01 0.474E-02
DAV: 2 -0.142861498883E+04 -0.85891E-04 -0.10572E-03 1032 0.483E-02 0.315E-02
DAV: 3 -0.142861498292E+04 0.59096E-05 -0.24773E-05 744 0.105E-02
40 F= -.14286150E+04 E0= -.14286311E+04 d E =-.295560E-03
trial-energy change: -0.000296 1 .order -0.000277 -0.000320 -0.000233
step: 0.7671(harm= 0.7671) dis= 0.00223 next Energy= -1428.615279 (dE=-0.591E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861456317E+04 0.42567E-03 -0.33997E-01 896 0.973E-01 0.124E-01
DAV: 2 -0.142861514824E+04 -0.58508E-03 -0.73382E-03 1032 0.127E-01 0.839E-02
DAV: 3 -0.142861510677E+04 0.41474E-04 -0.19503E-04 1080 0.268E-02 0.495E-02
DAV: 4 -0.142861510538E+04 0.13862E-05 -0.96241E-05 1008 0.193E-02
41 F= -.14286151E+04 E0= -.14286313E+04 d E =-.418020E-03
curvature: -2.57 expect dE=-0.106E-01 dE for cont linesearch -0.203E-03
ZBRENT: interpolating
opt : 0.5178 next Energy= -1428.615218 (dE=-0.531E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861507033E+04 0.36438E-04 -0.67367E-02 896 0.433E-01 0.527E-02
DAV: 2 -0.142861518466E+04 -0.11433E-03 -0.14662E-03 1024 0.567E-02 0.368E-02
DAV: 3 -0.142861517469E+04 0.99720E-05 -0.37321E-05 896 0.116E-02
42 F= -.14286152E+04 E0= -.14286313E+04 d E =-.487325E-03
curvature: -1.43 expect dE=-0.244E-02 dE for cont linesearch -0.211E-05
trial: gam= 1.05515 g(F)= 0.171E-02 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.207E+00)
search vector abs. value= 0.135E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861536093E+04 -0.17627E-03 -0.64210E-02 896 0.421E-01 0.514E-02
DAV: 2 -0.142861548253E+04 -0.12160E-03 -0.14764E-03 1000 0.563E-02 0.340E-02
DAV: 3 -0.142861547330E+04 0.92360E-05 -0.33320E-05 896 0.112E-02
43 F= -.14286155E+04 E0= -.14286317E+04 d E =-.298611E-03
trial-energy change: -0.000299 1 .order -0.000302 -0.000381 -0.000223
step: 0.4982(harm= 0.4982) dis= 0.00163 next Energy= -1428.615634 (dE=-0.459E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861543948E+04 0.43052E-04 -0.12509E-01 896 0.587E-01 0.780E-02
DAV: 2 -0.142861564951E+04 -0.21003E-03 -0.26673E-03 1016 0.759E-02 0.501E-02
DAV: 3 -0.142861563441E+04 0.15102E-04 -0.73962E-05 1072 0.161E-02 0.284E-02
DAV: 4 -0.142861563409E+04 0.32304E-06 -0.29218E-05 800 0.115E-02
44 F= -.14286156E+04 E0= -.14286319E+04 d E =-.459399E-03
curvature: -1.82 expect dE=-0.324E-02 dE for cont linesearch -0.158E-05
trial: gam= 1.10330 g(F)= 0.178E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.199E+00)
search vector abs. value= 0.180E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861581731E+04 -0.18290E-03 -0.75106E-02 896 0.454E-01 0.581E-02
DAV: 2 -0.142861594579E+04 -0.12848E-03 -0.15908E-03 992 0.585E-02 0.384E-02
DAV: 3 -0.142861593684E+04 0.89574E-05 -0.37705E-05 920 0.129E-02
45 F= -.14286159E+04 E0= -.14286322E+04 d E =-.302750E-03
trial-energy change: -0.000303 1 .order -0.000287 -0.000330 -0.000244
step: 0.7599(harm= 0.7599) dis= 0.00303 next Energy= -1428.616265 (dE=-0.630E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861524034E+04 0.70546E-03 -0.59155E-01 896 0.127E+00 0.163E-01
DAV: 2 -0.142861621065E+04 -0.97032E-03 -0.12242E-02 992 0.162E-01 0.109E-01
DAV: 3 -0.142861614168E+04 0.68972E-04 -0.31401E-04 1088 0.353E-02 0.634E-02
DAV: 4 -0.142861614304E+04 -0.13564E-05 -0.15933E-04 1016 0.256E-02 0.174E-02
DAV: 5 -0.142861614333E+04 -0.28942E-06 -0.27117E-05 728 0.117E-02
46 F= -.14286161E+04 E0= -.14286324E+04 d E =-.509241E-03
curvature: -4.11 expect dE=-0.150E-01 dE for cont linesearch -0.726E-04
ZBRENT: interpolating
opt : 0.5833 next Energy= -1428.616193 (dE=-0.559E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861609538E+04 0.47656E-04 -0.58767E-02 896 0.402E-01 0.500E-02
DAV: 2 -0.142861618850E+04 -0.93114E-04 -0.12161E-03 984 0.514E-02 0.341E-02
DAV: 3 -0.142861618022E+04 0.82772E-05 -0.30741E-05 864 0.112E-02
47 F= -.14286162E+04 E0= -.14286325E+04 d E =-.546132E-03
curvature: -2.82 expect dE=-0.601E-02 dE for cont linesearch -0.264E-06
trial: gam= 1.16496 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.410E-04 (trialstep = 0.186E+00)
search vector abs. value= 0.266E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861635497E+04 -0.16647E-03 -0.10159E-01 896 0.527E-01 0.640E-02
DAV: 2 -0.142861653621E+04 -0.18124E-03 -0.22189E-03 992 0.687E-02 0.422E-02
DAV: 3 -0.142861652328E+04 0.12930E-04 -0.48715E-05 952 0.140E-02 0.252E-02
DAV: 4 -0.142861652207E+04 0.12089E-05 -0.24889E-05 704 0.107E-02
48 F= -.14286165E+04 E0= -.14286328E+04 d E =-.341849E-03
trial-energy change: -0.000342 1 .order -0.000327 -0.000406 -0.000249
step: 0.4804(harm= 0.4804) dis= 0.00249 next Energy= -1428.616704 (dE=-0.524E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861640282E+04 0.12045E-03 -0.25140E-01 896 0.828E-01 0.106E-01
DAV: 2 -0.142861683076E+04 -0.42794E-03 -0.53284E-03 1000 0.107E-01 0.685E-02
DAV: 3 -0.142861680293E+04 0.27831E-04 -0.12746E-04 1080 0.222E-02 0.399E-02
DAV: 4 -0.142861680379E+04 -0.85869E-06 -0.63179E-05 1000 0.167E-02
49 F= -.14286168E+04 E0= -.14286330E+04 d E =-.623573E-03
curvature: -2.93 expect dE=-0.522E-02 dE for cont linesearch -0.371E-06
trial: gam= 0.66599 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.580E-04 (trialstep = 0.245E+00)
search vector abs. value= 0.137E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861704909E+04 -0.24616E-03 -0.89574E-02 896 0.495E-01 0.661E-02
DAV: 2 -0.142861720545E+04 -0.15636E-03 -0.19707E-03 1008 0.655E-02 0.426E-02
DAV: 3 -0.142861719397E+04 0.11480E-04 -0.50628E-05 968 0.144E-02 0.252E-02
DAV: 4 -0.142861719396E+04 0.11300E-07 -0.28126E-05 728 0.109E-02
50 F= -.14286172E+04 E0= -.14286334E+04 d E =-.390169E-03
trial-energy change: -0.000390 1 .order -0.000348 -0.000446 -0.000250
step: 0.3545(harm= 0.5586) dis= 0.00133 next Energy= -1428.617254 (dE=-0.450E-03)
reached required accuracy - stopping structural energy minimisation