Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
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 SiH O
POSCAR found : 4 types and 125 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 56 x 56 x 56...
creating 32 CUFFT plans with grid size 56 x 56 x 56...
creating 32 CUFFT plans with grid size 56 x 56 x 56...
creating 32 CUFFT plans with grid size 56 x 56 x 56...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.297372297184E+04 0.29737E+04 -0.23762E+05 5376 0.121E+03
DAV: 2 -0.527089475779E+03 -0.35008E+04 -0.33816E+04 6576 0.297E+02
DAV: 3 -0.843584752197E+03 -0.31650E+03 -0.31228E+03 6344 0.938E+01
DAV: 4 -0.852746508635E+03 -0.91618E+01 -0.91038E+01 6808 0.155E+01
DAV: 5 -0.852952705585E+03 -0.20620E+00 -0.20555E+00 6376 0.233E+00 0.623E+01
DAV: 6 -0.763461364981E+03 0.89491E+02 -0.42717E+02 6072 0.325E+01 0.314E+01
DAV: 7 -0.761110275100E+03 0.23511E+01 -0.41889E+01 6552 0.120E+01 0.146E+01
DAV: 8 -0.759959302117E+03 0.11510E+01 -0.11993E+01 7040 0.654E+00 0.787E+00
DAV: 9 -0.759632521423E+03 0.32678E+00 -0.24885E+00 6528 0.317E+00 0.323E+00
DAV: 10 -0.759626689745E+03 0.58317E-02 -0.67295E-01 6584 0.169E+00 0.143E+00
DAV: 11 -0.759626495272E+03 0.19447E-03 -0.12451E-01 6560 0.797E-01 0.885E-01
DAV: 12 -0.759628144358E+03 -0.16491E-02 -0.76869E-02 6808 0.513E-01 0.616E-01
DAV: 13 -0.759627649165E+03 0.49519E-03 -0.30902E-02 7424 0.327E-01 0.342E-01
DAV: 14 -0.759626596165E+03 0.10530E-02 -0.64720E-03 7368 0.218E-01 0.142E-01
DAV: 15 -0.759626517131E+03 0.79034E-04 -0.23184E-03 6424 0.103E-01 0.797E-02
DAV: 16 -0.759626411737E+03 0.10539E-03 -0.50761E-04 6576 0.621E-02 0.447E-02
DAV: 17 -0.759626331742E+03 0.79995E-04 -0.23271E-04 6968 0.576E-02 0.217E-02
DAV: 18 -0.759626313704E+03 0.18037E-04 -0.18351E-04 7136 0.372E-02 0.175E-02
DAV: 19 -0.759626307335E+03 0.63696E-05 -0.32606E-05 4920 0.146E-02
1 F= -.75962631E+03 E0= -.75962720E+03 d E =-.759626E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.139E+03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.139E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.571882969523E+03 0.18774E+03 -0.26287E+04 5416 0.322E+02 0.942E+01
DAV: 2 -0.834822265051E+03 -0.26294E+03 -0.28318E+03 6304 0.945E+01 0.469E+01
DAV: 3 -0.806804641898E+03 0.28018E+02 -0.18851E+02 6312 0.246E+01 0.264E+01
DAV: 4 -0.799879632470E+03 0.69250E+01 -0.52783E+01 6160 0.162E+01 0.141E+01
DAV: 5 -0.799241977784E+03 0.63765E+00 -0.99625E+00 6480 0.566E+00 0.115E+01
DAV: 6 -0.799109384478E+03 0.13259E+00 -0.93378E+00 6888 0.293E+00 0.910E+00
DAV: 7 -0.798519992608E+03 0.58939E+00 -0.13384E+00 6096 0.283E+00 0.439E+00
DAV: 8 -0.798537055254E+03 -0.17063E-01 -0.27901E+00 7072 0.216E+00 0.476E+00
DAV: 9 -0.798496030808E+03 0.41024E-01 -0.36468E+00 6912 0.146E+00 0.283E+00
DAV: 10 -0.798447981242E+03 0.48050E-01 -0.11923E+00 6848 0.916E-01 0.295E+00
DAV: 11 -0.798412442905E+03 0.35538E-01 -0.52061E-01 6448 0.482E-01 0.771E-01
DAV: 12 -0.798424407605E+03 -0.11965E-01 -0.17307E-01 6528 0.285E-01 0.152E+00
DAV: 13 -0.798412818437E+03 0.11589E-01 -0.10883E-01 6840 0.224E-01 0.230E-01
DAV: 14 -0.798414925516E+03 -0.21071E-02 -0.24295E-03 5936 0.880E-02 0.611E-02
DAV: 15 -0.798414932544E+03 -0.70282E-05 -0.37433E-04 6224 0.407E-02 0.103E-01
DAV: 16 -0.798414973284E+03 -0.40740E-04 -0.15587E-04 6288 0.239E-02 0.162E-01
DAV: 17 -0.798414855869E+03 0.11741E-03 -0.86088E-04 4720 0.288E-02 0.617E-02
DAV: 18 -0.798414875675E+03 -0.19806E-04 -0.73404E-05 5504 0.158E-02 0.158E-02
DAV: 19 -0.798414874517E+03 0.11572E-05 -0.66875E-06 3352 0.572E-03
2 F= -.79841487E+03 E0= -.79839465E+03 d E =-.387886E+02
trial-energy change: -38.788567 1 .order -35.204624 -139.221647 68.812399
step: 0.6913(harm= 0.6692) dis= 0.42912 next Energy= -808.931148 (dE=-0.493E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.798417823213E+03 -0.29475E-02 -0.31687E+03 5376 0.115E+02 0.178E+01
DAV: 2 -0.809991840830E+03 -0.11574E+02 -0.14921E+02 6216 0.209E+01 0.112E+01
DAV: 3 -0.808716359502E+03 0.12755E+01 -0.14856E+01 6704 0.540E+00 0.662E+00
DAV: 4 -0.808031013997E+03 0.68535E+00 -0.16480E+00 6352 0.295E+00 0.434E+00
DAV: 5 -0.808651812463E+03 -0.62080E+00 -0.11267E+01 6848 0.354E+00 0.608E+00
DAV: 6 -0.807867987379E+03 0.78383E+00 -0.21463E+00 7672 0.264E+00 0.144E+00
DAV: 7 -0.807895812570E+03 -0.27825E-01 -0.34117E-01 6208 0.990E-01 0.180E+00
DAV: 8 -0.807873290937E+03 0.22522E-01 -0.10563E-01 6544 0.522E-01 0.563E-01
DAV: 9 -0.807876437547E+03 -0.31466E-02 -0.42293E-02 6080 0.215E-01 0.866E-01
DAV: 10 -0.807898296084E+03 -0.21859E-01 -0.35197E-01 8400 0.439E-01 0.248E+00
DAV: 11 -0.807867571765E+03 0.30724E-01 -0.19632E-01 7104 0.286E-01 0.291E-01
DAV: 12 -0.807872085191E+03 -0.45134E-02 -0.84565E-03 6304 0.129E-01 0.316E-01
DAV: 13 -0.807872016235E+03 0.68957E-04 -0.10928E-03 5944 0.652E-02 0.180E-01
DAV: 14 -0.807871863298E+03 0.15294E-03 -0.37709E-04 6552 0.286E-02 0.573E-02
DAV: 15 -0.807871932405E+03 -0.69107E-04 -0.48243E-04 5792 0.272E-02 0.102E-01
DAV: 16 -0.807871880878E+03 0.51527E-04 -0.25917E-04 5136 0.188E-02 0.106E-02
DAV: 17 -0.807871887634E+03 -0.67562E-05 -0.16664E-05 3968 0.854E-03
3 F= -.80787189E+03 E0= -.80785712E+03 d E =-.482456E+02
curvature: -0.33 expect dE=-0.202E+02 dE for cont linesearch -0.308E-01
trial: gam= 0.40927 g(F)= 0.606E+02 g(S)= 0.000E+00 ort = 0.359E+01 (trialstep = 0.938E+00)
search vector abs. value= 0.868E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.720827212957E+03 0.87045E+02 -0.14535E+04 5400 0.244E+02 0.558E+01
DAV: 2 -0.807569248156E+03 -0.86742E+02 -0.93534E+02 6136 0.531E+01 0.281E+01
DAV: 3 -0.796631993719E+03 0.10937E+02 -0.47868E+01 6248 0.137E+01 0.160E+01
DAV: 4 -0.794449076119E+03 0.21829E+01 -0.28250E+01 6232 0.962E+00 0.999E+00
DAV: 5 -0.793503378921E+03 0.94570E+00 -0.78133E+00 6472 0.448E+00 0.664E+00
DAV: 6 -0.793369629529E+03 0.13375E+00 -0.38350E+00 6584 0.230E+00 0.655E+00
DAV: 7 -0.793180110656E+03 0.18952E+00 -0.74467E+00 7600 0.298E+00 0.310E+00
DAV: 8 -0.793266283563E+03 -0.86173E-01 -0.11446E+00 6248 0.180E+00 0.291E+00
DAV: 9 -0.793271682160E+03 -0.53986E-02 -0.21179E+00 6688 0.117E+00 0.352E+00
DAV: 10 -0.793139222427E+03 0.13246E+00 -0.10641E-01 6432 0.813E-01 0.169E+00
DAV: 11 -0.793106534672E+03 0.32688E-01 -0.95784E-02 6192 0.615E-01 0.874E-01
DAV: 12 -0.793100437537E+03 0.60971E-02 -0.43118E-02 6352 0.330E-01 0.786E-01
DAV: 13 -0.793094739876E+03 0.56977E-02 -0.10119E-02 6344 0.222E-01 0.573E-01
DAV: 14 -0.793089698383E+03 0.50415E-02 -0.10163E-02 7200 0.229E-01 0.330E-01
DAV: 15 -0.793087639631E+03 0.20588E-02 -0.69868E-03 6368 0.197E-01 0.328E-01
DAV: 16 -0.793087276286E+03 0.36335E-03 -0.17357E-02 6608 0.178E-01 0.582E-01
DAV: 17 -0.793084494345E+03 0.27819E-02 -0.20243E-02 7576 0.217E-01 0.241E-01
DAV: 18 -0.793084117995E+03 0.37635E-03 -0.30423E-03 6264 0.100E-01 0.120E-01
DAV: 19 -0.793083932772E+03 0.18522E-03 -0.29195E-04 6256 0.370E-02 0.116E-01
DAV: 20 -0.793083519821E+03 0.41295E-03 -0.54329E-04 7312 0.526E-02 0.836E-02
DAV: 21 -0.793082916843E+03 0.60298E-03 -0.73889E-03 7824 0.171E-01 0.991E-02
DAV: 22 -0.793082972068E+03 -0.55225E-04 -0.18075E-03 6104 0.556E-02 0.113E-01
DAV: 23 -0.793082946020E+03 0.26049E-04 -0.13224E-04 6104 0.193E-02 0.854E-02
DAV: 24 -0.793082919876E+03 0.26143E-04 -0.95995E-05 4384 0.118E-02 0.190E-02
DAV: 25 -0.793082930727E+03 -0.10851E-04 -0.16587E-05 3336 0.713E-03 0.253E-02
DAV: 26 -0.793082925785E+03 0.49423E-05 -0.33928E-05 3832 0.983E-03
4 F= -.79308293E+03 E0= -.79306422E+03 d E =0.147890E+02
trial-energy change: 14.788962 1 .order 9.053160 -58.207107 76.313428
step: 0.3499(harm= 0.4060) dis= 0.22668 next Energy= -818.426557 (dE=-0.106E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.798909338724E+03 -0.58264E+01 -0.58551E+03 5376 0.154E+02 0.299E+01
DAV: 2 -0.824687986271E+03 -0.25779E+02 -0.41937E+02 6208 0.324E+01 0.200E+01
DAV: 3 -0.820266606627E+03 0.44214E+01 -0.34155E+01 6672 0.978E+00 0.118E+01
DAV: 4 -0.819041504430E+03 0.12251E+01 -0.70249E+00 6336 0.492E+00 0.894E+00
DAV: 5 -0.818635978125E+03 0.40553E+00 -0.11271E+01 6112 0.430E+00 0.476E+00
DAV: 6 -0.818323698596E+03 0.31228E+00 -0.71916E-01 6480 0.220E+00 0.305E+00
DAV: 7 -0.818660856363E+03 -0.33716E+00 -0.59062E+00 6664 0.229E+00 0.465E+00
DAV: 8 -0.818288155375E+03 0.37270E+00 -0.32777E-01 7432 0.144E+00 0.130E+00
DAV: 9 -0.818305908363E+03 -0.17753E-01 -0.26958E-01 6280 0.659E-01 0.175E+00
DAV: 10 -0.818307992253E+03 -0.20839E-02 -0.48947E-01 7704 0.487E-01 0.196E+00
DAV: 11 -0.818291030464E+03 0.16962E-01 -0.20823E-01 6664 0.232E-01 0.390E-01
DAV: 12 -0.818297115573E+03 -0.60851E-02 -0.60342E-02 7240 0.194E-01 0.103E+00
DAV: 13 -0.818291740459E+03 0.53751E-02 -0.40823E-02 7144 0.130E-01 0.889E-02
DAV: 14 -0.818293224179E+03 -0.14837E-02 -0.20700E-03 6224 0.788E-02 0.347E-01
DAV: 15 -0.818292863098E+03 0.36108E-03 -0.34256E-04 6120 0.351E-02 0.234E-01
DAV: 16 -0.818292643995E+03 0.21910E-03 -0.68419E-04 6640 0.394E-02 0.334E-02
DAV: 17 -0.818292745960E+03 -0.10197E-03 -0.25601E-04 6184 0.236E-02 0.775E-02
DAV: 18 -0.818292737018E+03 0.89418E-05 -0.16440E-05 3624 0.651E-03
5 F= -.81829274E+03 E0= -.81826655E+03 d E =-.104208E+02
curvature: -0.28 expect dE=-0.954E+01 dE for cont linesearch -0.448E-01
trial: gam= 0.54089 g(F)= 0.340E+02 g(S)= 0.000E+00 ort = 0.372E+01 (trialstep = 0.821E+00)
search vector abs. value= 0.634E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787310826483E+03 0.30982E+02 -0.82525E+03 5440 0.186E+02 0.384E+01
DAV: 2 -0.826017489533E+03 -0.38707E+02 -0.43407E+02 6360 0.364E+01 0.189E+01
DAV: 3 -0.820888042489E+03 0.51294E+01 -0.25288E+01 7048 0.102E+01 0.969E+00
DAV: 4 -0.819792396957E+03 0.10956E+01 -0.87384E+00 6128 0.600E+00 0.696E+00
DAV: 5 -0.819736768621E+03 0.55628E-01 -0.69678E+00 6576 0.307E+00 0.351E+00
DAV: 6 -0.819609308203E+03 0.12746E+00 -0.54063E-01 6200 0.178E+00 0.240E+00
DAV: 7 -0.819569804611E+03 0.39504E-01 -0.74330E-01 7024 0.164E+00 0.339E+00
DAV: 8 -0.819515503436E+03 0.54301E-01 -0.42816E-01 6168 0.693E-01 0.108E+00
DAV: 9 -0.819514943113E+03 0.56032E-03 -0.44604E-02 6584 0.449E-01 0.189E+00
DAV: 10 -0.819500046512E+03 0.14897E-01 -0.25784E-01 6424 0.438E-01 0.176E+00
DAV: 11 -0.819522193759E+03 -0.22147E-01 -0.35564E-01 8064 0.581E-01 0.144E+00
DAV: 12 -0.819504224127E+03 0.17970E-01 -0.16322E-02 6328 0.281E-01 0.123E+00
DAV: 13 -0.819491203467E+03 0.13021E-01 -0.23451E-02 8280 0.332E-01 0.371E-01
DAV: 14 -0.819493259527E+03 -0.20561E-02 -0.10037E-02 5992 0.125E-01 0.254E-01
DAV: 15 -0.819492851056E+03 0.40847E-03 -0.62814E-04 6256 0.578E-02 0.106E-01
DAV: 16 -0.819492800018E+03 0.51038E-04 -0.26375E-04 6424 0.378E-02 0.839E-02
DAV: 17 -0.819492767233E+03 0.32784E-04 -0.42770E-04 6504 0.341E-02 0.261E-02
DAV: 18 -0.819492827923E+03 -0.60690E-04 -0.15711E-04 5928 0.254E-02 0.113E-01
DAV: 19 -0.819492771253E+03 0.56671E-04 -0.11091E-04 4200 0.131E-02 0.398E-02
DAV: 20 -0.819492779437E+03 -0.81845E-05 -0.50449E-05 4656 0.994E-03
6 F= -.81949278E+03 E0= -.81947741E+03 d E =-.120004E+01
trial-energy change: -1.200042 1 .order -4.177000 -29.515100 21.161101
step: 0.4056(harm= 0.4779) dis= 0.17002 next Energy= -825.228103 (dE=-0.694E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.819685201087E+03 -0.19243E+00 -0.21643E+03 5376 0.938E+01 0.153E+01
DAV: 2 -0.826496193127E+03 -0.68110E+01 -0.10082E+02 6152 0.171E+01 0.894E+00
DAV: 3 -0.824996284241E+03 0.14999E+01 -0.35827E+00 6536 0.475E+00 0.505E+00
DAV: 4 -0.825247857335E+03 -0.25157E+00 -0.88910E+00 6168 0.384E+00 0.545E+00
DAV: 5 -0.824773999264E+03 0.47386E+00 -0.49791E-01 6648 0.167E+00 0.434E+00
DAV: 6 -0.824724557629E+03 0.49442E-01 -0.10130E+00 7320 0.126E+00 0.171E+00
DAV: 7 -0.824727831288E+03 -0.32737E-02 -0.11143E-01 6288 0.807E-01 0.107E+00
DAV: 8 -0.824729447119E+03 -0.16158E-02 -0.23260E-01 6368 0.697E-01 0.160E+00
DAV: 9 -0.824733648609E+03 -0.42015E-02 -0.32785E-01 6688 0.412E-01 0.174E+00
DAV: 10 -0.824717918581E+03 0.15730E-01 -0.22889E-02 6848 0.285E-01 0.282E-01
DAV: 11 -0.824717957669E+03 -0.39088E-04 -0.52438E-03 6328 0.179E-01 0.199E-01
DAV: 12 -0.824716623796E+03 0.13339E-02 -0.24524E-03 6680 0.133E-01 0.230E-01
DAV: 13 -0.824716252905E+03 0.37089E-03 -0.24524E-03 6352 0.108E-01 0.558E-01
DAV: 14 -0.824714084145E+03 0.21688E-02 -0.65037E-03 8720 0.181E-01 0.287E-01
DAV: 15 -0.824714017612E+03 0.66533E-04 -0.38014E-03 6216 0.784E-02 0.213E-01
DAV: 16 -0.824714053358E+03 -0.35746E-04 -0.70361E-04 6152 0.429E-02 0.155E-01
DAV: 17 -0.824713929191E+03 0.12417E-03 -0.11072E-03 7680 0.496E-02 0.501E-02
DAV: 18 -0.824713924812E+03 0.43793E-05 -0.28194E-04 6072 0.299E-02 0.467E-02
DAV: 19 -0.824713922802E+03 0.20099E-05 -0.18765E-05 4256 0.104E-02
7 F= -.82471392E+03 E0= -.82469396E+03 d E =-.642119E+01
curvature: -0.40 expect dE=-0.596E+01 dE for cont linesearch -0.141E-02
trial: gam= 0.38513 g(F)= 0.148E+02 g(S)= 0.000E+00 ort = 0.472E+00 (trialstep = 0.738E+00)
search vector abs. value= 0.246E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.824525344319E+03 0.18858E+00 -0.23979E+03 5376 0.100E+02 0.159E+01
DAV: 2 -0.830840473513E+03 -0.63151E+01 -0.72745E+01 6168 0.157E+01 0.664E+00
DAV: 3 -0.830148197034E+03 0.69228E+00 -0.19335E+00 6304 0.332E+00 0.378E+00
DAV: 4 -0.829913387226E+03 0.23481E+00 -0.10087E+00 6176 0.252E+00 0.132E+00
DAV: 5 -0.829905099402E+03 0.82878E-02 -0.20117E-01 6512 0.114E+00 0.887E-01
DAV: 6 -0.829903140935E+03 0.19585E-02 -0.64779E-02 6184 0.605E-01 0.444E-01
DAV: 7 -0.829901315129E+03 0.18258E-02 -0.69549E-03 6400 0.260E-01 0.271E-01
DAV: 8 -0.829900218415E+03 0.10967E-02 -0.39249E-03 6312 0.196E-01 0.127E-01
DAV: 9 -0.829899734113E+03 0.48430E-03 -0.11614E-03 7256 0.124E-01 0.635E-02
DAV: 10 -0.829899653504E+03 0.80610E-04 -0.86499E-04 6272 0.742E-02 0.466E-02
DAV: 11 -0.829899570260E+03 0.83244E-04 -0.94936E-05 6576 0.466E-02 0.229E-02
DAV: 12 -0.829899556075E+03 0.14185E-04 -0.10642E-04 6520 0.314E-02 0.137E-02
DAV: 13 -0.829899556520E+03 -0.44522E-06 -0.40684E-05 5472 0.146E-02
8 F= -.82989956E+03 E0= -.82988076E+03 d E =-.518563E+01
trial-energy change: -5.185634 1 .order -4.637467 -11.067776 1.792843
step: 0.6538(harm= 0.6348) dis= 0.11464 next Energy= -830.000626 (dE=-0.529E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.829943031665E+03 -0.43476E-01 -0.31256E+01 5376 0.114E+01 0.167E+00
DAV: 2 -0.830008635460E+03 -0.65604E-01 -0.80709E-01 6200 0.167E+00 0.726E-01
DAV: 3 -0.830000854915E+03 0.77805E-02 -0.17623E-02 6312 0.328E-01 0.421E-01
DAV: 4 -0.829998327937E+03 0.25270E-02 -0.15246E-02 6200 0.299E-01 0.134E-01
DAV: 5 -0.829998341784E+03 -0.13847E-04 -0.30816E-03 6376 0.135E-01 0.106E-01
DAV: 6 -0.829998319737E+03 0.22047E-04 -0.89150E-04 6152 0.697E-02 0.558E-02
DAV: 7 -0.829998277569E+03 0.42168E-04 -0.10769E-04 6352 0.317E-02 0.376E-02
DAV: 8 -0.829998214430E+03 0.63138E-04 -0.80026E-05 6216 0.352E-02 0.254E-02
DAV: 9 -0.829998219555E+03 -0.51245E-05 -0.50705E-05 5824 0.128E-02
9 F= -.82999822E+03 E0= -.82998212E+03 d E =-.528430E+01
curvature: -0.50 expect dE=-0.811E+01 dE for cont linesearch -0.195E-03
trial: gam= 0.93914 g(F)= 0.161E+02 g(S)= 0.000E+00 ort = 0.976E-01 (trialstep = 0.466E+00)
search vector abs. value= 0.380E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.829083818085E+03 0.91440E+00 -0.13933E+03 5376 0.763E+01 0.107E+01
DAV: 2 -0.832606902842E+03 -0.35231E+01 -0.41254E+01 6232 0.116E+01 0.531E+00
DAV: 3 -0.832235677274E+03 0.37123E+00 -0.12085E+00 6312 0.255E+00 0.310E+00
DAV: 4 -0.832129559212E+03 0.10612E+00 -0.49545E-01 6200 0.175E+00 0.145E+00
DAV: 5 -0.832116767099E+03 0.12792E-01 -0.15463E-01 6568 0.878E-01 0.730E-01
DAV: 6 -0.832116450613E+03 0.31649E-03 -0.36836E-02 6240 0.477E-01 0.357E-01
DAV: 7 -0.832117202172E+03 -0.75156E-03 -0.67024E-03 6088 0.180E-01 0.201E-01
DAV: 8 -0.832116976223E+03 0.22595E-03 -0.95321E-04 6400 0.103E-01 0.939E-02
DAV: 9 -0.832116872674E+03 0.10355E-03 -0.59338E-04 6720 0.728E-02 0.338E-02
DAV: 10 -0.832116849098E+03 0.23576E-04 -0.15724E-04 6240 0.365E-02 0.204E-02
DAV: 11 -0.832116832767E+03 0.16331E-04 -0.35930E-05 5248 0.209E-02 0.119E-02
DAV: 12 -0.832116819150E+03 0.13617E-04 -0.13297E-05 4200 0.231E-02 0.813E-03
DAV: 13 -0.832116818334E+03 0.81631E-06 -0.27715E-05 4592 0.138E-02
10 F= -.83211682E+03 E0= -.83209829E+03 d E =-.211860E+01
trial-energy change: -2.118599 1 .order -1.910046 -7.569232 3.749139
step: 0.3228(harm= 0.3118) dis= 0.08271 next Energy= -832.687535 (dE=-0.269E+01)
######################################################################
bond charge predicted