./Stage_1/0.005_+e1 VASP.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
Status:
finished
Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-12GB
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 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
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 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 0.397179398472E+04 0.39718E+04 -0.28903E+05 890 0.112E+03
DAV: 2 -0.104808021516E+04 -0.50199E+04 -0.48388E+04 1132 0.299E+02
DAV: 3 -0.152522969605E+04 -0.47715E+03 -0.47190E+03 1036 0.977E+01
DAV: 4 -0.153748570010E+04 -0.12256E+02 -0.12203E+02 1092 0.168E+01
DAV: 5 -0.153786738635E+04 -0.38169E+00 -0.38103E+00 1108 0.279E+00 0.624E+01
DAV: 6 -0.144818517705E+04 0.89682E+02 -0.17374E+02 996 0.197E+01 0.340E+01
DAV: 7 -0.143045214567E+04 0.17733E+02 -0.47876E+01 1060 0.114E+01 0.159E+01
DAV: 8 -0.142861310622E+04 0.18390E+01 -0.10629E+01 1036 0.498E+00 0.578E+00
DAV: 9 -0.142856182312E+04 0.51283E-01 -0.12661E+00 1044 0.235E+00 0.195E+00
DAV: 10 -0.142856013454E+04 0.16886E-02 -0.33656E-01 980 0.113E+00 0.618E-01
DAV: 11 -0.142856679792E+04 -0.66634E-02 -0.61152E-02 1028 0.455E-01 0.340E-01
DAV: 12 -0.142856803126E+04 -0.12333E-02 -0.96672E-03 988 0.237E-01 0.192E-01
DAV: 13 -0.142856673807E+04 0.12932E-02 -0.39362E-03 1004 0.179E-01 0.117E-01
DAV: 14 -0.142856519039E+04 0.15477E-02 -0.22486E-03 1028 0.128E-01 0.630E-02
DAV: 15 -0.142856461080E+04 0.57959E-03 -0.10000E-03 1044 0.788E-02 0.376E-02
DAV: 16 -0.142856445451E+04 0.15629E-03 -0.25072E-04 1132 0.415E-02 0.243E-02
DAV: 17 -0.142856439876E+04 0.55748E-04 -0.38589E-05 956 0.238E-02 0.123E-02
DAV: 18 -0.142856436847E+04 0.30290E-04 -0.84549E-06 820 0.225E-02 0.678E-03
DAV: 19 -0.142856435983E+04 0.86381E-05 -0.39264E-05 988 0.168E-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 -0.142839127999E+04 0.17309E+00 -0.20829E+01 916 0.763E+00 0.137E+00
DAV: 2 -0.142844335611E+04 -0.52076E-01 -0.76491E-01 1068 0.128E+00 0.815E-01
DAV: 3 -0.142843343366E+04 0.99224E-02 -0.24000E-02 1028 0.300E-01 0.486E-01
DAV: 4 -0.142843097254E+04 0.24611E-02 -0.13966E-02 1020 0.222E-01 0.172E-01
DAV: 5 -0.142843095297E+04 0.19570E-04 -0.27889E-03 1076 0.102E-01 0.866E-02
DAV: 6 -0.142843092183E+04 0.31147E-04 -0.55259E-04 1012 0.461E-02 0.399E-02
DAV: 7 -0.142843089125E+04 0.30579E-04 -0.11021E-04 1028 0.216E-02 0.211E-02
DAV: 8 -0.142843087869E+04 0.12557E-04 -0.30154E-05 868 0.139E-02 0.812E-03
DAV: 9 -0.142843087211E+04 0.65863E-05 -0.81626E-06 652 0.963E-03
2 F= -.14284309E+04 E0= -.14284468E+04 d E =0.133488E+00
trial-energy change: 0.133488 1 .order 0.137559 -0.123083 0.398200
step: 0.2448(harm= 0.2361) dis= 0.00458 next Energy= -1428.579483 (dE=-0.151E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142855551430E+04 -0.12464E+00 -0.11863E+01 908 0.578E+00 0.103E+00
DAV: 2 -0.142858684884E+04 -0.31335E-01 -0.45847E-01 1068 0.977E-01 0.629E-01
DAV: 3 -0.142858110768E+04 0.57412E-02 -0.13306E-02 1036 0.224E-01 0.390E-01
DAV: 4 -0.142857952334E+04 0.15843E-02 -0.90583E-03 1012 0.175E-01 0.137E-01
DAV: 5 -0.142857951892E+04 0.44119E-05 -0.17045E-03 1036 0.795E-02 0.681E-02
DAV: 6 -0.142857950206E+04 0.16866E-04 -0.37081E-04 1028 0.369E-02 0.314E-02
DAV: 7 -0.142857948383E+04 0.18232E-04 -0.63562E-05 1004 0.165E-02 0.169E-02
DAV: 8 -0.142857947809E+04 0.57379E-05 -0.21155E-05 724 0.906E-03
3 F= -.14285795E+04 E0= -.14285959E+04 d E =-.151183E-01
curvature: -0.12 expect dE=-0.704E-02 dE for cont linesearch -0.466E-07
trial: gam= 0.48655 g(F)= 0.597E-01 g(S)= 0.000E+00 ort =-0.220E-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 -0.142859018396E+04 -0.10700E-01 -0.48325E+00 890 0.379E+00 0.625E-01
DAV: 2 -0.142859857657E+04 -0.83926E-02 -0.12890E-01 1028 0.568E-01 0.435E-01
DAV: 3 -0.142859664888E+04 0.19277E-02 -0.56749E-03 1028 0.164E-01 0.272E-01
DAV: 4 -0.142859635814E+04 0.29074E-03 -0.50029E-03 1004 0.121E-01 0.991E-02
DAV: 5 -0.142859631881E+04 0.39323E-04 -0.53909E-04 1116 0.515E-02 0.492E-02
DAV: 6 -0.142859631312E+04 0.56919E-05 -0.16816E-04 1036 0.254E-02 0.246E-02
DAV: 7 -0.142859630825E+04 0.48730E-05 -0.32859E-05 788 0.128E-02
4 F= -.14285963E+04 E0= -.14286125E+04 d E =-.168302E-01
trial-energy change: -0.016830 1 .order -0.016663 -0.050562 0.017236
step: 0.6355(harm= 0.6331) dis= 0.00692 next Energy= -1428.598473 (dE=-0.190E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142859809154E+04 -0.17784E-02 -0.30523E-01 900 0.952E-01 0.157E-01
DAV: 2 -0.142859859610E+04 -0.50456E-03 -0.81052E-03 1028 0.142E-01 0.109E-01
DAV: 3 -0.142859847086E+04 0.12524E-03 -0.35003E-04 1028 0.409E-02 0.685E-02
DAV: 4 -0.142859845106E+04 0.19804E-04 -0.31293E-04 1004 0.302E-02 0.249E-02
DAV: 5 -0.142859844757E+04 0.34912E-05 -0.31532E-05 788 0.127E-02
5 F= -.14285984E+04 E0= -.14286147E+04 d E =-.189695E-01
curvature: -0.47 expect dE=-0.217E-01 dE for cont linesearch -0.298E-07
trial: gam= 0.76308 g(F)= 0.461E-01 g(S)= 0.000E+00 ort = 0.749E-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 -0.142857623577E+04 0.22215E-01 -0.53234E+00 890 0.395E+00 0.616E-01
DAV: 2 -0.142858569137E+04 -0.94556E-02 -0.14904E-01 1052 0.581E-01 0.367E-01
DAV: 3 -0.142858401132E+04 0.16800E-02 -0.54983E-03 1044 0.147E-01 0.220E-01
DAV: 4 -0.142858375844E+04 0.25288E-03 -0.29772E-03 1020 0.997E-02 0.848E-02
DAV: 5 -0.142858376454E+04 -0.60963E-05 -0.47330E-04 1044 0.452E-02 0.360E-02
DAV: 6 -0.142858375944E+04 0.50997E-05 -0.73827E-05 1004 0.173E-02
6 F= -.14285838E+04 E0= -.14286004E+04 d E =0.146881E-01
trial-energy change: 0.014688 1 .order 0.014993 -0.033709 0.063696
step: 0.2559(harm= 0.2528) 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 -0.142860121086E+04 -0.17446E-01 -0.22437E+00 890 0.257E+00 0.400E-01
DAV: 2 -0.142860518940E+04 -0.39785E-02 -0.63938E-02 1052 0.378E-01 0.240E-01
DAV: 3 -0.142860446289E+04 0.72651E-03 -0.22884E-03 1044 0.955E-02 0.146E-01
DAV: 4 -0.142860435355E+04 0.10934E-03 -0.12925E-03 1036 0.642E-02 0.565E-02
DAV: 5 -0.142860435930E+04 -0.57527E-05 -0.19664E-04 1036 0.288E-02 0.232E-02
DAV: 6 -0.142860435749E+04 0.18179E-05 -0.28784E-05 740 0.105E-02
7 F= -.14286044E+04 E0= -.14286209E+04 d E =-.590992E-02
curvature: -0.27 expect dE=-0.225E-02 dE for cont linesearch -0.429E-07
trial: gam= 0.18560 g(F)= 0.841E-02 g(S)= 0.000E+00 ort =-0.125E-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 -0.142860483811E+04 -0.47881E-03 -0.52366E-01 900 0.126E+00 0.174E-01
DAV: 2 -0.142860599632E+04 -0.11582E-02 -0.15160E-02 1052 0.189E-01 0.112E-01
DAV: 3 -0.142860588144E+04 0.11488E-03 -0.58682E-04 1068 0.447E-02 0.676E-02
DAV: 4 -0.142860584180E+04 0.39644E-04 -0.21612E-04 1020 0.302E-02 0.230E-02
DAV: 5 -0.142860583996E+04 0.18373E-05 -0.44164E-05 892 0.142E-02
8 F= -.14286058E+04 E0= -.14286222E+04 d E =-.148247E-02
trial-energy change: -0.001482 1 .order -0.001476 -0.005328 0.002376
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 -0.142860611531E+04 -0.27352E-03 -0.49778E-02 900 0.387E-01 0.532E-02
DAV: 2 -0.142860621759E+04 -0.10227E-03 -0.14169E-03 1052 0.582E-02 0.348E-02
DAV: 3 -0.142860620621E+04 0.11377E-04 -0.60638E-05 1044 0.141E-02 0.210E-02
DAV: 4 -0.142860620206E+04 0.41515E-05 -0.18377E-05 604 0.914E-03
9 F= -.14286062E+04 E0= -.14286226E+04 d E =-.184457E-02
curvature: -0.31 expect dE=-0.181E-02 dE for cont linesearch -0.165E-07
trial: gam= 0.69270 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 -0.142860664297E+04 -0.43676E-03 -0.46923E-01 900 0.118E+00 0.156E-01
DAV: 2 -0.142860753736E+04 -0.89440E-03 -0.11571E-02 1036 0.161E-01 0.103E-01
DAV: 3 -0.142860746006E+04 0.77299E-04 -0.42182E-04 1060 0.389E-02 0.632E-02
DAV: 4 -0.142860743912E+04 0.20944E-04 -0.16028E-04 1020 0.256E-02 0.229E-02
DAV: 5 -0.142860743939E+04 -0.26762E-06 -0.35827E-05 812 0.126E-02
10 F= -.14286074E+04 E0= -.14286238E+04 d E =-.123733E-02
trial-energy change: -0.001237 1 .order -0.001242 -0.003528 0.001045
step: 0.4601(harm= 0.4601) dis= 0.00128 next Energy= -1428.607563 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860751907E+04 -0.79949E-04 -0.24498E-02 900 0.270E-01 0.351E-02
DAV: 2 -0.142860756209E+04 -0.43020E-04 -0.59399E-04 1036 0.368E-02 0.240E-02
DAV: 3 -0.142860755705E+04 0.50374E-05 -0.22075E-05 668 0.915E-03
11 F= -.14286076E+04 E0= -.14286239E+04 d E =-.135499E-02
curvature: -0.45 expect dE=-0.219E-02 dE for cont linesearch -0.113E-06
trial: gam= 0.84182 g(F)= 0.488E-02 g(S)= 0.000E+00 ort =-0.540E-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 -0.142860753179E+04 0.30297E-04 -0.42401E-01 890 0.112E+00 0.149E-01
DAV: 2 -0.142860844592E+04 -0.91413E-03 -0.11185E-02 1028 0.158E-01 0.886E-02
DAV: 3 -0.142860839488E+04 0.51044E-04 -0.34651E-04 1052 0.346E-02 0.543E-02
DAV: 4 -0.142860838931E+04 0.55711E-05 -0.12058E-04 1012 0.222E-02 0.203E-02
DAV: 5 -0.142860839087E+04 -0.15657E-05 -0.26036E-05 724 0.112E-02
12 F= -.14286084E+04 E0= -.14286247E+04 d E =-.833822E-03
trial-energy change: -0.000834 1 .order -0.000834 -0.002450 0.000782
step: 0.3842(harm= 0.3842) dis= 0.00148 next Energy= -1428.608486 (dE=-0.929E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860843601E+04 -0.46702E-04 -0.24800E-02 900 0.270E-01 0.351E-02
DAV: 2 -0.142860848637E+04 -0.50357E-04 -0.64339E-04 1028 0.382E-02 0.221E-02
DAV: 3 -0.142860848250E+04 0.38645E-05 -0.20454E-05 692 0.861E-03
13 F= -.14286085E+04 E0= -.14286248E+04 d E =-.925451E-03
curvature: -0.52 expect dE=-0.137E-02 dE for cont linesearch -0.286E-08
trial: gam= 0.54151 g(F)= 0.265E-02 g(S)= 0.000E+00 ort =-0.848E-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 -0.142860879904E+04 -0.31267E-03 -0.19372E-01 900 0.741E-01 0.959E-02
DAV: 2 -0.142860918335E+04 -0.38432E-03 -0.47422E-03 1036 0.104E-01 0.575E-02
DAV: 3 -0.142860915791E+04 0.25442E-04 -0.13117E-04 1060 0.219E-02 0.349E-02
DAV: 4 -0.142860915417E+04 0.37423E-05 -0.58123E-05 988 0.155E-02
14 F= -.14286092E+04 E0= -.14286254E+04 d E =-.671663E-03
trial-energy change: -0.000672 1 .order -0.000650 -0.001278 -0.000022
step: 0.4906(harm= 0.4906) dis= 0.00148 next Energy= -1428.609132 (dE=-0.650E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860915600E+04 0.19053E-05 -0.74335E-05 892 0.153E-02 0.648E-03
DAV: 2 -0.142860915581E+04 0.19006E-06 -0.42383E-06 508 0.419E-03
15 F= -.14286092E+04 E0= -.14286254E+04 d E =-.673310E-03
curvature: -0.60 expect dE=-0.114E-02 dE for cont linesearch -0.134E-05
trial: gam= 0.67498 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.120E-03 (trialstep = 0.484E+00)
search vector abs. value= 0.501E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860943682E+04 -0.28082E-03 -0.15389E-01 890 0.655E-01 0.844E-02
DAV: 2 -0.142860973524E+04 -0.29842E-03 -0.36589E-03 1020 0.887E-02 0.514E-02
DAV: 3 -0.142860971891E+04 0.16334E-04 -0.10258E-04 1068 0.181E-02 0.305E-02
DAV: 4 -0.142860971604E+04 0.28687E-05 -0.31485E-05 788 0.126E-02
16 F= -.14286097E+04 E0= -.14286259E+04 d E =-.560225E-03
trial-energy change: -0.000560 1 .order -0.000540 -0.000963 -0.000117
step: 0.5508(harm= 0.5508) 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 -0.142860972531E+04 -0.64040E-05 -0.29513E-03 900 0.904E-02 0.142E-02
DAV: 2 -0.142860973047E+04 -0.51598E-05 -0.68628E-05 924 0.125E-02
17 F= -.14286097E+04 E0= -.14286260E+04 d E =-.574658E-03
curvature: -0.69 expect dE=-0.174E-02 dE for cont linesearch -0.660E-06
trial: gam= 1.34831 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.691E-04 (trialstep = 0.211E+00)
search vector abs. value= 0.118E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861005439E+04 -0.32908E-03 -0.66873E-02 900 0.433E-01 0.570E-02
DAV: 2 -0.142861018304E+04 -0.12865E-03 -0.15739E-03 1028 0.583E-02 0.347E-02
DAV: 3 -0.142861017675E+04 0.62906E-05 -0.37436E-05 892 0.116E-02
18 F= -.14286102E+04 E0= -.14286264E+04 d E =-.446275E-03
trial-energy change: -0.000446 1 .order -0.000440 -0.000549 -0.000330
step: 0.5295(harm= 0.5295) dis= 0.00194 next Energy= -1428.610419 (dE=-0.689E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861016645E+04 0.16589E-04 -0.15103E-01 890 0.650E-01 0.855E-02
DAV: 2 -0.142861044555E+04 -0.27910E-03 -0.34597E-03 1028 0.867E-02 0.514E-02
DAV: 3 -0.142861043323E+04 0.12319E-04 -0.91033E-05 1068 0.175E-02 0.303E-02
DAV: 4 -0.142861043206E+04 0.11680E-05 -0.34917E-05 828 0.131E-02
19 F= -.14286104E+04 E0= -.14286267E+04 d E =-.701589E-03
curvature: -1.20 expect dE=-0.275E-02 dE for cont linesearch -0.185E-05
trial: gam= 0.96711 g(F)= 0.229E-02 g(S)= 0.000E+00 ort =-0.135E-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 -0.142861065861E+04 -0.22538E-03 -0.10232E-01 900 0.537E-01 0.705E-02
DAV: 2 -0.142861085730E+04 -0.19869E-03 -0.24277E-03 1012 0.732E-02 0.421E-02
DAV: 3 -0.142861084757E+04 0.97351E-05 -0.66157E-05 1036 0.153E-02
20 F= -.14286108E+04 E0= -.14286271E+04 d E =-.415509E-03
trial-energy change: -0.000416 1 .order -0.000390 -0.000535 -0.000244
step: 0.4561(harm= 0.4561) dis= 0.00218 next Energy= -1428.610924 (dE=-0.492E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861083465E+04 0.22651E-04 -0.70790E-02 890 0.446E-01 0.623E-02
DAV: 2 -0.142861095886E+04 -0.12420E-03 -0.15884E-03 1012 0.593E-02 0.379E-02
DAV: 3 -0.142861095264E+04 0.62178E-05 -0.51019E-05 988 0.132E-02
21 F= -.14286110E+04 E0= -.14286272E+04 d E =-.520580E-03
curvature: -1.38 expect dE=-0.265E-02 dE for cont linesearch -0.775E-06
trial: gam= 0.81028 g(F)= 0.192E-02 g(S)= 0.000E+00 ort =-0.856E-04 (trialstep = 0.290E+00)
search vector abs. value= 0.104E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861119295E+04 -0.23409E-03 -0.10387E-01 890 0.543E-01 0.708E-02
DAV: 2 -0.142861137742E+04 -0.18448E-03 -0.22786E-03 1012 0.713E-02 0.448E-02
DAV: 3 -0.142861136753E+04 0.98903E-05 -0.62642E-05 1036 0.151E-02
22 F= -.14286114E+04 E0= -.14286276E+04 d E =-.414893E-03
trial-energy change: -0.000415 1 .order -0.000398 -0.000536 -0.000259
step: 0.5613(harm= 0.5613) dis= 0.00203 next Energy= -1428.611472 (dE=-0.519E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861134912E+04 0.28304E-04 -0.90725E-02 890 0.507E-01 0.673E-02
DAV: 2 -0.142861150623E+04 -0.15711E-03 -0.19565E-03 1012 0.661E-02 0.425E-02
DAV: 3 -0.142861149810E+04 0.81230E-05 -0.55117E-05 996 0.141E-02
23 F= -.14286115E+04 E0= -.14286278E+04 d E =-.545463E-03
curvature: -1.57 expect dE=-0.283E-02 dE for cont linesearch -0.704E-07
trial: gam= 0.89678 g(F)= 0.180E-02 g(S)= 0.000E+00 ort =-0.215E-04 (trialstep = 0.344E+00)
search vector abs. value= 0.101E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861171634E+04 -0.21012E-03 -0.13961E-01 890 0.627E-01 0.811E-02
DAV: 2 -0.142861196075E+04 -0.24440E-03 -0.30180E-03 1028 0.815E-02 0.514E-02
DAV: 3 -0.142861194714E+04 0.13602E-04 -0.77496E-05 1052 0.165E-02 0.296E-02
DAV: 4 -0.142861194792E+04 -0.77764E-06 -0.32826E-05 836 0.118E-02
24 F= -.14286119E+04 E0= -.14286282E+04 d E =-.449819E-03
trial-energy change: -0.000450 1 .order -0.000408 -0.000613 -0.000203
step: 0.4399(harm= 0.5144) dis= 0.00152 next Energy= -1428.611977 (dE=-0.479E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861198550E+04 -0.38358E-04 -0.11038E-02 900 0.176E-01 0.235E-02
DAV: 2 -0.142861200692E+04 -0.21417E-04 -0.25022E-04 1028 0.235E-02 0.143E-02
DAV: 3 -0.142861200589E+04 0.10334E-05 -0.49597E-06 532 0.495E-03
25 F= -.14286120E+04 E0= -.14286282E+04 d E =-.507782E-03
curvature: -1.18 expect dE=-0.131E-02 dE for cont linesearch -0.246E-04
ZBRENT: increasing intervall
opt : 0.6316 next Energy= -1428.612069 (dE=-0.571E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861196161E+04 0.45310E-04 -0.43277E-02 890 0.349E-01 0.444E-02
DAV: 2 -0.142861203909E+04 -0.77482E-04 -0.94173E-04 1036 0.454E-02 0.282E-02
DAV: 3 -0.142861203464E+04 0.44487E-05 -0.20843E-05 708 0.908E-03
26 F= -.14286120E+04 E0= -.14286282E+04 d E =-.536539E-03
curvature: -3.01 expect dE=-0.642E-02 dE for cont linesearch -0.673E-05
trial: gam= 1.30692 g(F)= 0.213E-02 g(S)= 0.000E+00 ort =-0.150E-03 (trialstep = 0.214E+00)
search vector abs. value= 0.190E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861219353E+04 -0.15444E-03 -0.99020E-02 890 0.527E-01 0.660E-02
DAV: 2 -0.142861236677E+04 -0.17324E-03 -0.21196E-03 996 0.684E-02 0.432E-02
DAV: 3 -0.142861235727E+04 0.95007E-05 -0.52405E-05 996 0.138E-02
27 F= -.14286124E+04 E0= -.14286285E+04 d E =-.322631E-03
trial-energy change: -0.000323 1 .order -0.000317 -0.000413 -0.000221
step: 0.4587(harm= 0.4587) dis= 0.00196 next Energy= -1428.612478 (dE=-0.444E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861228796E+04 0.78817E-04 -0.13016E-01 890 0.605E-01 0.775E-02
DAV: 2 -0.142861250872E+04 -0.22076E-03 -0.27471E-03 996 0.781E-02 0.506E-02
DAV: 3 -0.142861249676E+04 0.11959E-04 -0.73105E-05 1044 0.161E-02 0.294E-02
DAV: 4 -0.142861249821E+04 -0.14486E-05 -0.31887E-05 812 0.118E-02
28 F= -.14286125E+04 E0= -.14286286E+04 d E =-.463569E-03
curvature: -2.25 expect dE=-0.421E-02 dE for cont linesearch -0.217E-05
trial: gam= 0.64824 g(F)= 0.187E-02 g(S)= 0.000E+00 ort =-0.135E-03 (trialstep = 0.263E+00)
search vector abs. value= 0.967E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861274161E+04 -0.24485E-03 -0.75150E-02 890 0.461E-01 0.592E-02
DAV: 2 -0.142861288179E+04 -0.14018E-03 -0.17387E-03 1012 0.630E-02 0.388E-02
DAV: 3 -0.142861287229E+04 0.94934E-05 -0.43410E-05 924 0.133E-02
29 F= -.14286129E+04 E0= -.14286290E+04 d E =-.374081E-03
trial-energy change: -0.000374 1 .order -0.000357 -0.000468 -0.000247
step: 0.5546(harm= 0.5546) dis= 0.00167 next Energy= -1428.612993 (dE=-0.495E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861283997E+04 0.41818E-04 -0.91503E-02 890 0.509E-01 0.680E-02
DAV: 2 -0.142861299455E+04 -0.15458E-03 -0.20108E-03 1020 0.682E-02 0.442E-02
DAV: 3 -0.142861298401E+04 0.10538E-04 -0.58268E-05 1036 0.147E-02 0.259E-02
DAV: 4 -0.142861298452E+04 -0.50456E-06 -0.28439E-05 756 0.109E-02
30 F= -.14286130E+04 E0= -.14286292E+04 d E =-.486305E-03
curvature: -1.50 expect dE=-0.314E-02 dE for cont linesearch -0.131E-04
trial: gam= 1.30701 g(F)= 0.209E-02 g(S)= 0.000E+00 ort =-0.290E-03 (trialstep = 0.174E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861314289E+04 -0.15888E-03 -0.60618E-02 900 0.413E-01 0.523E-02
DAV: 2 -0.142861325486E+04 -0.11197E-03 -0.13599E-03 1004 0.548E-02 0.336E-02
DAV: 3 -0.142861324797E+04 0.68925E-05 -0.29537E-05 852 0.112E-02
31 F= -.14286132E+04 E0= -.14286295E+04 d E =-.263450E-03
trial-energy change: -0.000263 1 .order -0.000250 -0.000298 -0.000203
step: 0.5478(harm= 0.5478) dis= 0.00215 next Energy= -1428.613453 (dE=-0.469E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861294469E+04 0.31017E-03 -0.27763E-01 890 0.884E-01 0.112E-01
DAV: 2 -0.142861343060E+04 -0.48592E-03 -0.60409E-03 1004 0.115E-01 0.728E-02
DAV: 3 -0.142861340018E+04 0.30424E-04 -0.14884E-04 1052 0.236E-02 0.425E-02
DAV: 4 -0.142861340246E+04 -0.22809E-05 -0.74648E-05 996 0.175E-02
32 F= -.14286134E+04 E0= -.14286297E+04 d E =-.417943E-03
curvature: -2.86 expect dE=-0.800E-02 dE for cont linesearch -0.742E-04
ZBRENT: interpolating
opt : 0.4102 next Energy= -1428.613449 (dE=-0.465E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861335268E+04 0.47501E-04 -0.37488E-02 890 0.325E-01 0.384E-02
DAV: 2 -0.142861341781E+04 -0.65129E-04 -0.82762E-04 988 0.426E-02 0.263E-02
DAV: 3 -0.142861341216E+04 0.56445E-05 -0.17239E-05 676 0.830E-03
33 F= -.14286134E+04 E0= -.14286297E+04 d E =-.427646E-03
curvature: -1.80 expect dE=-0.324E-02 dE for cont linesearch -0.355E-05
trial: gam= 0.53083 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.187E-03 (trialstep = 0.221E+00)
search vector abs. value= 0.703E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861364969E+04 -0.23189E-03 -0.40510E-02 890 0.338E-01 0.414E-02
DAV: 2 -0.142861372787E+04 -0.78175E-04 -0.96485E-04 1044 0.466E-02 0.280E-02
DAV: 3 -0.142861372066E+04 0.72073E-05 -0.22121E-05 700 0.971E-03
34 F= -.14286137E+04 E0= -.14286300E+04 d E =-.308498E-03
trial-energy change: -0.000308 1 .order -0.000310 -0.000419 -0.000201
step: 0.4248(harm= 0.4248) dis= 0.00141 next Energy= -1428.613815 (dE=-0.403E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861375352E+04 -0.25648E-04 -0.33446E-02 890 0.307E-01 0.413E-02
DAV: 2 -0.142861380951E+04 -0.55995E-04 -0.72187E-04 1052 0.404E-02 0.271E-02
DAV: 3 -0.142861380446E+04 0.50528E-05 -0.18967E-05 660 0.898E-03
35 F= -.14286138E+04 E0= -.14286300E+04 d E =-.392296E-03
curvature: -0.79 expect dE=-0.929E-03 dE for cont linesearch -0.111E-06
trial: gam= 0.79398 g(F)= 0.118E-02 g(S)= 0.000E+00 ort =-0.314E-04 (trialstep = 0.262E+00)
search vector abs. value= 0.556E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861397454E+04 -0.16502E-03 -0.43414E-02 890 0.348E-01 0.448E-02
DAV: 2 -0.142861404965E+04 -0.75120E-04 -0.92855E-04 1036 0.453E-02 0.290E-02
DAV: 3 -0.142861404433E+04 0.53294E-05 -0.21575E-05 716 0.968E-03
36 F= -.14286140E+04 E0= -.14286303E+04 d E =-.239866E-03
trial-energy change: -0.000240 1 .order -0.000241 -0.000302 -0.000179
step: 0.6408(harm= 0.6408) dis= 0.00144 next Energy= -1428.614175 (dE=-0.370E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861401909E+04 0.30568E-04 -0.90812E-02 890 0.503E-01 0.647E-02
DAV: 2 -0.142861417534E+04 -0.15626E-03 -0.19366E-03 1036 0.654E-02 0.420E-02
DAV: 3 -0.142861416443E+04 0.10912E-04 -0.48426E-05 940 0.139E-02 0.244E-02
DAV: 4 -0.142861416468E+04 -0.25280E-06 -0.24077E-05 668 0.102E-02
37 F= -.14286142E+04 E0= -.14286304E+04 d E =-.360224E-03
curvature: -1.54 expect dE=-0.294E-02 dE for cont linesearch -0.328E-05
trial: gam= 1.51966 g(F)= 0.191E-02 g(S)= 0.000E+00 ort =-0.109E-03 (trialstep = 0.130E+00)
search vector abs. value= 0.144E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861433118E+04 -0.16675E-03 -0.27473E-02 890 0.276E-01 0.354E-02
DAV: 2 -0.142861437959E+04 -0.48413E-04 -0.59452E-04 996 0.361E-02 0.226E-02
DAV: 3 -0.142861437634E+04 0.32473E-05 -0.12337E-05 620 0.747E-03
38 F= -.14286144E+04 E0= -.14286306E+04 d E =-.211661E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000212 1 .order -0.000206 -0.000227 -0.000186
step: 0.5209(harm= 0.7235) dis= 0.00204 next Energy= -1428.614794 (dE=-0.630E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861428236E+04 0.97229E-04 -0.24502E-01 890 0.825E-01 0.104E-01
DAV: 2 -0.142861469877E+04 -0.41641E-03 -0.51846E-03 996 0.107E-01 0.676E-02
DAV: 3 -0.142861467056E+04 0.28206E-04 -0.12490E-04 1060 0.216E-02 0.391E-02
DAV: 4 -0.142861467147E+04 -0.90055E-06 -0.63196E-05 988 0.162E-02
39 F= -.14286147E+04 E0= -.14286308E+04 d E =-.506782E-03
curvature: -2.65 expect dE=-0.436E-02 dE for cont linesearch -0.538E-05
trial: gam= 0.76896 g(F)= 0.165E-02 g(S)= 0.000E+00 ort =-0.171E-03 (trialstep = 0.208E+00)
search vector abs. value= 0.991E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861488415E+04 -0.21358E-03 -0.45869E-02 890 0.359E-01 0.466E-02
DAV: 2 -0.142861496725E+04 -0.83097E-04 -0.10233E-03 1028 0.478E-02 0.310E-02
DAV: 3 -0.142861496154E+04 0.57020E-05 -0.24214E-05 724 0.104E-02
40 F= -.14286150E+04 E0= -.14286311E+04 d E =-.290079E-03
trial-energy change: -0.000290 1 .order -0.000273 -0.000316 -0.000229
step: 0.7602(harm= 0.7602) dis= 0.00215 next Energy= -1428.615248 (dE=-0.576E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861458549E+04 0.38176E-03 -0.31740E-01 890 0.946E-01 0.120E-01
DAV: 2 -0.142861513267E+04 -0.54718E-03 -0.68587E-03 1028 0.124E-01 0.810E-02
DAV: 3 -0.142861509415E+04 0.38525E-04 -0.18412E-04 1068 0.261E-02 0.477E-02
DAV: 4 -0.142861509280E+04 0.13429E-05 -0.89866E-05 1004 0.187E-02
41 F= -.14286151E+04 E0= -.14286313E+04 d E =-.421339E-03
curvature: -2.48 expect dE=-0.964E-02 dE for cont linesearch -0.174E-03
ZBRENT: interpolating
opt : 0.5226 next Energy= -1428.615192 (dE=-0.520E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861506090E+04 0.33245E-04 -0.58684E-02 890 0.407E-01 0.491E-02
DAV: 2 -0.142861516065E+04 -0.99748E-04 -0.12790E-03 1020 0.533E-02 0.343E-02
DAV: 3 -0.142861515195E+04 0.86987E-05 -0.32911E-05 868 0.109E-02
42 F= -.14286152E+04 E0= -.14286313E+04 d E =-.480486E-03
curvature: -1.41 expect dE=-0.238E-02 dE for cont linesearch -0.224E-05
trial: gam= 1.06285 g(F)= 0.169E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.204E+00)
search vector abs. value= 0.131E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861533861E+04 -0.17796E-03 -0.61184E-02 890 0.414E-01 0.502E-02
DAV: 2 -0.142861545428E+04 -0.11567E-03 -0.14041E-03 996 0.553E-02 0.332E-02
DAV: 3 -0.142861544549E+04 0.87900E-05 -0.31566E-05 852 0.110E-02
43 F= -.14286154E+04 E0= -.14286316E+04 d E =-.293537E-03
trial-energy change: -0.000294 1 .order -0.000297 -0.000372 -0.000222
step: 0.5085(harm= 0.5085) dis= 0.00164 next Energy= -1428.615614 (dE=-0.462E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861540423E+04 0.50044E-04 -0.13271E-01 890 0.609E-01 0.800E-02
DAV: 2 -0.142861562822E+04 -0.22398E-03 -0.28350E-03 1004 0.787E-02 0.515E-02
DAV: 3 -0.142861561227E+04 0.15947E-04 -0.78411E-05 1060 0.167E-02 0.292E-02
DAV: 4 -0.142861561193E+04 0.33883E-06 -0.31650E-05 828 0.120E-02
44 F= -.14286156E+04 E0= -.14286319E+04 d E =-.459978E-03
curvature: -1.84 expect dE=-0.332E-02 dE for cont linesearch -0.244E-05
trial: gam= 1.14653 g(F)= 0.181E-02 g(S)= 0.000E+00 ort =-0.132E-03 (trialstep = 0.186E+00)
search vector abs. value= 0.188E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861578864E+04 -0.17637E-03 -0.68397E-02 890 0.436E-01 0.555E-02
DAV: 2 -0.142861590599E+04 -0.11736E-03 -0.14506E-03 988 0.562E-02 0.366E-02
DAV: 3 -0.142861589791E+04 0.80798E-05 -0.34421E-05 884 0.124E-02
45 F= -.14286159E+04 E0= -.14286322E+04 d E =-.285984E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000286 1 .order -0.000271 -0.000307 -0.000235
step: 0.7425(harm= 0.7901) dis= 0.00303 next Energy= -1428.616266 (dE=-0.654E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861518408E+04 0.72191E-03 -0.61060E-01 890 0.130E+00 0.166E-01
DAV: 2 -0.142861618945E+04 -0.10054E-02 -0.12655E-02 988 0.166E-01 0.110E-01
DAV: 3 -0.142861611875E+04 0.70699E-04 -0.32483E-04 1076 0.360E-02 0.643E-02
DAV: 4 -0.142861612007E+04 -0.13222E-05 -0.16461E-04 1004 0.262E-02 0.177E-02
DAV: 5 -0.142861612038E+04 -0.31262E-06 -0.28240E-05 716 0.119E-02
46 F= -.14286161E+04 E0= -.14286324E+04 d E =-.508451E-03
curvature: -4.45 expect dE=-0.158E-01 dE for cont linesearch -0.703E-04
ZBRENT: interpolating
opt : 0.5751 next Energy= -1428.616166 (dE=-0.554E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861607368E+04 0.46387E-04 -0.55208E-02 890 0.392E-01 0.484E-02
DAV: 2 -0.142861616113E+04 -0.87444E-04 -0.11420E-03 972 0.501E-02 0.330E-02
DAV: 3 -0.142861615335E+04 0.77716E-05 -0.28960E-05 844 0.109E-02
47 F= -.14286162E+04 E0= -.14286324E+04 d E =-.541424E-03
curvature: -2.89 expect dE=-0.616E-02 dE for cont linesearch -0.263E-06
trial: gam= 1.12301 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.413E-04 (trialstep = 0.191E+00)
search vector abs. value= 0.259E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861633173E+04 -0.17061E-03 -0.10412E-01 890 0.537E-01 0.649E-02
DAV: 2 -0.142861651741E+04 -0.18568E-03 -0.22742E-03 996 0.700E-02 0.428E-02
DAV: 3 -0.142861650416E+04 0.13249E-04 -0.50421E-05 948 0.143E-02 0.255E-02
DAV: 4 -0.142861650295E+04 0.12102E-05 -0.25951E-05 700 0.110E-02
48 F= -.14286165E+04 E0= -.14286328E+04 d E =-.349596E-03
trial-energy change: -0.000350 1 .order -0.000334 -0.000416 -0.000253
step: 0.4863(harm= 0.4863) dis= 0.00249 next Energy= -1428.616683 (dE=-0.530E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861638961E+04 0.11455E-03 -0.24715E-01 890 0.826E-01 0.105E-01
DAV: 2 -0.142861681117E+04 -0.42156E-03 -0.52453E-03 996 0.106E-01 0.679E-02
DAV: 3 -0.142861678378E+04 0.27384E-04 -0.12650E-04 1068 0.222E-02 0.397E-02
DAV: 4 -0.142861678458E+04 -0.79185E-06 -0.63022E-05 988 0.167E-02
49 F= -.14286168E+04 E0= -.14286330E+04 d E =-.631222E-03
curvature: -2.89 expect dE=-0.509E-02 dE for cont linesearch -0.391E-06
trial: gam= 0.67256 g(F)= 0.176E-02 g(S)= 0.000E+00 ort = 0.592E-04 (trialstep = 0.250E+00)
search vector abs. value= 0.136E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861702619E+04 -0.24241E-03 -0.92625E-02 890 0.506E-01 0.671E-02
DAV: 2 -0.142861718763E+04 -0.16144E-03 -0.20346E-03 996 0.670E-02 0.433E-02
DAV: 3 -0.142861717594E+04 0.11690E-04 -0.53480E-05 972 0.148E-02 0.256E-02
DAV: 4 -0.142861717594E+04 -0.30559E-08 -0.29435E-05 756 0.112E-02
50 F= -.14286172E+04 E0= -.14286334E+04 d E =-.391364E-03
trial-energy change: -0.000391 1 .order -0.000348 -0.000450 -0.000245
step: 0.3563(harm= 0.5493) dis= 0.00134 next Energy= -1428.617231 (dE=-0.447E-03)
reached required accuracy - stopping structural energy minimisation