Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 SiO N C B H
POSCAR found : 6 types and 94 ions
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 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.198229820824E+04 0.19823E+04 -0.16379E+05 3792 0.118E+03
DAV: 2 -0.499740286378E+03 -0.24820E+04 -0.24037E+04 4626 0.295E+02
DAV: 3 -0.700459066549E+03 -0.20072E+03 -0.19931E+03 4461 0.906E+01
DAV: 4 -0.704833089918E+03 -0.43740E+01 -0.43560E+01 4551 0.139E+01
DAV: 5 -0.704964255608E+03 -0.13117E+00 -0.13097E+00 4524 0.220E+00 0.644E+01
DAV: 6 -0.625139973532E+03 0.79824E+02 -0.32220E+02 4308 0.332E+01 0.309E+01
DAV: 7 -0.623496389158E+03 0.16436E+01 -0.14521E+01 4686 0.848E+00 0.137E+01
DAV: 8 -0.623149022360E+03 0.34737E+00 -0.23704E+00 4659 0.437E+00 0.662E+00
DAV: 9 -0.622839539849E+03 0.30948E+00 -0.65472E-01 4389 0.234E+00 0.261E+00
DAV: 10 -0.622871365059E+03 -0.31825E-01 -0.25354E-01 4353 0.128E+00 0.135E+00
DAV: 11 -0.622868063099E+03 0.33020E-02 -0.40890E-02 4632 0.723E-01 0.982E-01
DAV: 12 -0.622871643446E+03 -0.35803E-02 -0.31031E-02 4875 0.586E-01 0.837E-01
DAV: 13 -0.622864286153E+03 0.73573E-02 -0.10647E-02 4569 0.324E-01 0.180E-01
DAV: 14 -0.622865207328E+03 -0.92118E-03 -0.34546E-03 4290 0.153E-01 0.970E-02
DAV: 15 -0.622865644119E+03 -0.43679E-03 -0.12076E-03 4497 0.849E-02 0.103E-01
DAV: 16 -0.622865533956E+03 0.11016E-03 -0.25029E-04 5181 0.539E-02 0.392E-02
DAV: 17 -0.622865547119E+03 -0.13163E-04 -0.12913E-04 4227 0.304E-02 0.223E-02
DAV: 18 -0.622865542222E+03 0.48978E-05 -0.16788E-05 2985 0.125E-02
1 F= -.62286554E+03 E0= -.62284711E+03 d E =-.622866E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.728E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.728E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.621828840749E+03 0.10367E+01 -0.69121E+02 3792 0.544E+01 0.130E+01
DAV: 2 -0.624446945553E+03 -0.26181E+01 -0.33613E+01 4452 0.112E+01 0.706E+00
DAV: 3 -0.624103224757E+03 0.34372E+00 -0.11925E+00 4461 0.315E+00 0.531E+00
DAV: 4 -0.623929792004E+03 0.17343E+00 -0.38596E-01 4425 0.158E+00 0.417E+00
DAV: 5 -0.623792862006E+03 0.13693E+00 -0.32945E-01 4425 0.143E+00 0.172E+00
DAV: 6 -0.623773822388E+03 0.19040E-01 -0.10317E-01 4767 0.106E+00 0.649E-01
DAV: 7 -0.623774541614E+03 -0.71923E-03 -0.51476E-02 4434 0.606E-01 0.372E-01
DAV: 8 -0.623773105420E+03 0.14362E-02 -0.64004E-03 4623 0.220E-01 0.222E-01
DAV: 9 -0.623772647675E+03 0.45775E-03 -0.46446E-03 4452 0.173E-01 0.118E-01
DAV: 10 -0.623772314601E+03 0.33307E-03 -0.94031E-04 5388 0.127E-01 0.611E-02
DAV: 11 -0.623772341300E+03 -0.26699E-04 -0.83831E-04 4488 0.700E-02 0.346E-02
DAV: 12 -0.623772329099E+03 0.12201E-04 -0.55226E-05 4470 0.209E-02 0.188E-02
DAV: 13 -0.623772322767E+03 0.63315E-05 -0.43340E-05 4119 0.218E-02
2 F= -.62377232E+03 E0= -.62375208E+03 d E =-.906781E+00
trial-energy change: -0.906781 1 .order -0.993408 -7.280733 5.293917
step: 0.5689(harm= 0.5790) dis= 0.13073 next Energy= -624.920466 (dE=-0.205E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.624706578462E+03 -0.93425E+00 -0.13235E+02 3792 0.250E+01 0.399E+00
DAV: 2 -0.625019395002E+03 -0.31282E+00 -0.42074E+00 4479 0.430E+00 0.256E+00
DAV: 3 -0.624969461419E+03 0.49934E-01 -0.19074E-01 4443 0.128E+00 0.204E+00
DAV: 4 -0.624896025872E+03 0.73436E-01 -0.71501E-02 4425 0.799E-01 0.101E+00
DAV: 5 -0.624882565656E+03 0.13460E-01 -0.62964E-02 4533 0.668E-01 0.394E-01
DAV: 6 -0.624881544759E+03 0.10209E-02 -0.18063E-02 4578 0.351E-01 0.262E-01
DAV: 7 -0.624881184027E+03 0.36073E-03 -0.49669E-03 4398 0.181E-01 0.156E-01
DAV: 8 -0.624880867804E+03 0.31622E-03 -0.69076E-04 5226 0.836E-02 0.750E-02
DAV: 9 -0.624880784959E+03 0.82845E-04 -0.39430E-04 4551 0.626E-02 0.270E-02
DAV: 10 -0.624880774719E+03 0.10240E-04 -0.95048E-05 4659 0.329E-02 0.186E-02
DAV: 11 -0.624880773579E+03 0.11402E-05 -0.56582E-05 4344 0.219E-02
3 F= -.62488077E+03 E0= -.62486049E+03 d E =-.201523E+01
curvature: -0.29 expect dE=-0.785E+00 dE for cont linesearch -0.770E-04
trial: gam= 0.36664 g(F)= 0.271E+01 g(S)= 0.000E+00 ort = 0.440E-01 (trialstep = 0.914E+00)
search vector abs. value= 0.372E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.623840867405E+03 0.10399E+01 -0.54440E+02 3792 0.537E+01 0.838E+00
DAV: 2 -0.625536411410E+03 -0.16955E+01 -0.19808E+01 4461 0.894E+00 0.448E+00
DAV: 3 -0.625304986556E+03 0.23142E+00 -0.53132E-01 4479 0.257E+00 0.283E+00
DAV: 4 -0.625123814124E+03 0.18117E+00 -0.40956E-01 4281 0.153E+00 0.159E+00
DAV: 5 -0.625120414435E+03 0.33997E-02 -0.11809E-01 4497 0.123E+00 0.165E+00
DAV: 6 -0.625091794364E+03 0.28620E-01 -0.64059E-02 4632 0.948E-01 0.821E-01
DAV: 7 -0.625079834794E+03 0.11960E-01 -0.19890E-02 4596 0.504E-01 0.356E-01
DAV: 8 -0.625078921378E+03 0.91342E-03 -0.42126E-03 4326 0.163E-01 0.191E-01
DAV: 9 -0.625079199951E+03 -0.27857E-03 -0.12208E-03 4965 0.160E-01 0.223E-01
DAV: 10 -0.625078395735E+03 0.80422E-03 -0.64109E-04 4461 0.827E-02 0.336E-02
DAV: 11 -0.625078407583E+03 -0.11848E-04 -0.25755E-04 4506 0.453E-02 0.309E-02
DAV: 12 -0.625078421720E+03 -0.14137E-04 -0.52973E-05 4146 0.163E-02 0.344E-02
DAV: 13 -0.625078404171E+03 0.17549E-04 -0.10782E-05 2859 0.148E-02 0.118E-02
DAV: 14 -0.625078405180E+03 -0.10093E-05 -0.28351E-05 3687 0.151E-02
4 F= -.62507841E+03 E0= -.62505663E+03 d E =-.197632E+00
trial-energy change: -0.197632 1 .order -0.158243 -2.494184 2.177698
step: 0.4993(harm= 0.4878) dis= 0.07001 next Energy= -625.568622 (dE=-0.688E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.625376232337E+03 -0.29783E+00 -0.11310E+02 3792 0.247E+01 0.407E+00
DAV: 2 -0.625768779693E+03 -0.39255E+00 -0.36095E+00 4452 0.410E+00 0.217E+00
DAV: 3 -0.625590791851E+03 0.17799E+00 -0.15835E-01 4443 0.130E+00 0.120E+00
DAV: 4 -0.625569608992E+03 0.21183E-01 -0.95054E-02 4416 0.750E-01 0.573E-01
DAV: 5 -0.625564822807E+03 0.47862E-02 -0.17506E-02 4488 0.382E-01 0.233E-01
DAV: 6 -0.625564847496E+03 -0.24689E-04 -0.75271E-03 4857 0.242E-01 0.130E-01
DAV: 7 -0.625564813798E+03 0.33698E-04 -0.11123E-03 4371 0.800E-02 0.976E-02
DAV: 8 -0.625564795691E+03 0.18108E-04 -0.36533E-04 4470 0.470E-02 0.622E-02
DAV: 9 -0.625564762109E+03 0.33581E-04 -0.12500E-04 4776 0.516E-02 0.516E-02
DAV: 10 -0.625564720367E+03 0.41742E-04 -0.73765E-05 4443 0.234E-02 0.113E-02
DAV: 11 -0.625564720545E+03 -0.17752E-06 -0.16646E-05 2976 0.154E-02
5 F= -.62556472E+03 E0= -.62554271E+03 d E =-.683947E+00
curvature: -0.33 expect dE=-0.480E+00 dE for cont linesearch -0.213E-05
trial: gam= 0.44904 g(F)= 0.144E+01 g(S)= 0.000E+00 ort = 0.489E-02 (trialstep = 0.831E+00)
search vector abs. value= 0.220E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.625483476575E+03 0.81244E-01 -0.23171E+02 3792 0.344E+01 0.453E+00
DAV: 2 -0.626171063491E+03 -0.68759E+00 -0.77476E+00 4452 0.555E+00 0.335E+00
DAV: 3 -0.626033281471E+03 0.13778E+00 -0.24994E-01 4488 0.168E+00 0.212E+00
DAV: 4 -0.625943313561E+03 0.89968E-01 -0.15353E-01 4344 0.977E-01 0.116E+00
DAV: 5 -0.625924131835E+03 0.19182E-01 -0.66823E-02 4470 0.802E-01 0.733E-01
DAV: 6 -0.625919000140E+03 0.51317E-02 -0.26936E-02 4578 0.521E-01 0.353E-01
DAV: 7 -0.625918269707E+03 0.73043E-03 -0.87962E-03 4497 0.286E-01 0.241E-01
DAV: 8 -0.625917587853E+03 0.68185E-03 -0.13789E-03 4389 0.997E-02 0.113E-01
DAV: 9 -0.625917539315E+03 0.48538E-04 -0.60558E-04 4713 0.933E-02 0.907E-02
DAV: 10 -0.625917409908E+03 0.12941E-03 -0.21040E-04 4488 0.487E-02 0.245E-02
DAV: 11 -0.625917414427E+03 -0.45195E-05 -0.15495E-04 4470 0.348E-02 0.199E-02
DAV: 12 -0.625917413706E+03 0.72135E-06 -0.16873E-05 2706 0.113E-02
6 F= -.62591741E+03 E0= -.62589641E+03 d E =-.352693E+00
trial-energy change: -0.352693 1 .order -0.328695 -1.201535 0.544145
step: 0.5861(harm= 0.5719) dis= 0.05475 next Energy= -625.996945 (dE=-0.432E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.625967929475E+03 -0.50515E-01 -0.20315E+01 3792 0.102E+01 0.146E+00
DAV: 2 -0.626054401442E+03 -0.86472E-01 -0.61392E-01 4479 0.172E+00 0.133E+00
DAV: 3 -0.626002646318E+03 0.51755E-01 -0.33828E-02 4443 0.622E-01 0.558E-01
DAV: 4 -0.625997948883E+03 0.46974E-02 -0.17676E-02 4416 0.333E-01 0.291E-01
DAV: 5 -0.625996557701E+03 0.13912E-02 -0.50159E-03 4461 0.203E-01 0.108E-01
DAV: 6 -0.625996538245E+03 0.19456E-04 -0.17593E-03 4884 0.127E-01 0.613E-02
DAV: 7 -0.625996545869E+03 -0.76241E-05 -0.29968E-04 4425 0.422E-02 0.501E-02
DAV: 8 -0.625996527511E+03 0.18358E-04 -0.56852E-05 4344 0.187E-02 0.272E-02
DAV: 9 -0.625996518026E+03 0.94851E-05 -0.21946E-05 3291 0.178E-02
7 F= -.62599652E+03 E0= -.62597497E+03 d E =-.431797E+00
curvature: -0.43 expect dE=-0.404E+00 dE for cont linesearch -0.475E-05
trial: gam= 0.56930 g(F)= 0.931E+00 g(S)= 0.000E+00 ort = 0.491E-02 (trialstep = 0.782E+00)
search vector abs. value= 0.165E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626129324418E+03 -0.13280E+00 -0.16938E+02 3792 0.285E+01 0.345E+00
DAV: 2 -0.626654603537E+03 -0.52528E+00 -0.55633E+00 4434 0.448E+00 0.289E+00
DAV: 3 -0.626554226646E+03 0.10038E+00 -0.16553E-01 4470 0.128E+00 0.173E+00
DAV: 4 -0.626496627419E+03 0.57599E-01 -0.79735E-02 4317 0.669E-01 0.954E-01
DAV: 5 -0.626480413592E+03 0.16214E-01 -0.52715E-02 4443 0.655E-01 0.565E-01
DAV: 6 -0.626476306013E+03 0.41076E-02 -0.16727E-02 4497 0.380E-01 0.209E-01
DAV: 7 -0.626476217345E+03 0.88669E-04 -0.59085E-03 4407 0.201E-01 0.138E-01
DAV: 8 -0.626476124042E+03 0.93303E-04 -0.97626E-04 4407 0.832E-02 0.106E-01
DAV: 9 -0.626475922829E+03 0.20121E-03 -0.44701E-04 4722 0.809E-02 0.440E-02
DAV: 10 -0.626475887705E+03 0.35124E-04 -0.15987E-04 4938 0.436E-02 0.229E-02
DAV: 11 -0.626475892697E+03 -0.49923E-05 -0.14975E-04 4326 0.308E-02 0.180E-02
DAV: 12 -0.626475888468E+03 0.42289E-05 -0.22713E-05 3102 0.147E-02
8 F= -.62647589E+03 E0= -.62645560E+03 d E =-.479370E+00
trial-energy change: -0.479370 1 .order -0.437119 -0.730469 -0.143769
step: 0.9094(harm= 0.9735) dis= 0.10175 next Energy= -626.487795 (dE=-0.491E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626480146991E+03 -0.42543E-02 -0.46120E+00 3804 0.481E+00 0.587E-01
DAV: 2 -0.626495257204E+03 -0.15110E-01 -0.12523E-01 4407 0.741E-01 0.664E-01
DAV: 3 -0.626488665798E+03 0.65914E-02 -0.53454E-03 4425 0.238E-01 0.290E-01
DAV: 4 -0.626487138387E+03 0.15274E-02 -0.22565E-03 4362 0.116E-01 0.140E-01
DAV: 5 -0.626486692387E+03 0.44600E-03 -0.15836E-03 4470 0.108E-01 0.450E-02
DAV: 6 -0.626486701323E+03 -0.89363E-05 -0.46096E-04 4605 0.545E-02 0.327E-02
DAV: 7 -0.626486697526E+03 0.37968E-05 -0.50253E-05 4299 0.167E-02
9 F= -.62648670E+03 E0= -.62646662E+03 d E =-.490179E+00
curvature: -0.76 expect dE=-0.514E+00 dE for cont linesearch -0.154E-03
trial: gam= 0.61485 g(F)= 0.674E+00 g(S)= 0.000E+00 ort =-0.183E-01 (trialstep = 0.807E+00)
search vector abs. value= 0.127E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626329509132E+03 0.15719E+00 -0.13658E+02 3792 0.270E+01 0.324E+00
DAV: 2 -0.626634786532E+03 -0.30528E+00 -0.39388E+00 4389 0.410E+00 0.174E+00
DAV: 3 -0.626594657811E+03 0.40129E-01 -0.89291E-02 4488 0.890E-01 0.118E+00
DAV: 4 -0.626578001201E+03 0.16657E-01 -0.63125E-02 4317 0.614E-01 0.725E-01
DAV: 5 -0.626569224976E+03 0.87762E-02 -0.19666E-02 4443 0.441E-01 0.282E-01
DAV: 6 -0.626568560308E+03 0.66467E-03 -0.91404E-03 4974 0.302E-01 0.144E-01
DAV: 7 -0.626568619199E+03 -0.58891E-04 -0.19148E-03 4335 0.971E-02 0.940E-02
DAV: 8 -0.626568574333E+03 0.44866E-04 -0.33667E-04 4461 0.484E-02 0.550E-02
DAV: 9 -0.626568554360E+03 0.19973E-04 -0.10415E-04 4479 0.312E-02 0.249E-02
DAV: 10 -0.626568550524E+03 0.38361E-05 -0.69935E-05 4533 0.243E-02
10 F= -.62656855E+03 E0= -.62655282E+03 d E =-.818530E-01
trial-energy change: -0.081853 1 .order -0.054574 -0.534802 0.425654
step: 0.4827(harm= 0.4496) dis= 0.03810 next Energy= -626.652376 (dE=-0.166E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626616019110E+03 -0.47465E-01 -0.22116E+01 3792 0.110E+01 0.141E+00
DAV: 2 -0.626690654681E+03 -0.74636E-01 -0.67154E-01 4326 0.179E+00 0.941E-01
DAV: 3 -0.626658816459E+03 0.31838E-01 -0.27656E-02 4407 0.502E-01 0.593E-01
DAV: 4 -0.626655920595E+03 0.28959E-02 -0.23156E-02 4452 0.463E-01 0.478E-01
DAV: 5 -0.626654946341E+03 0.97425E-03 -0.73484E-03 4614 0.301E-01 0.334E-01
DAV: 6 -0.626652500262E+03 0.24461E-02 -0.23261E-03 4461 0.188E-01 0.129E-01
DAV: 7 -0.626652327394E+03 0.17287E-03 -0.10746E-03 4389 0.827E-02 0.503E-02
DAV: 8 -0.626652342799E+03 -0.15406E-04 -0.13348E-04 4488 0.297E-02 0.434E-02
DAV: 9 -0.626652335502E+03 0.72978E-05 -0.62155E-05 4110 0.266E-02
11 F= -.62665234E+03 E0= -.62663502E+03 d E =-.165638E+00
curvature: -0.43 expect dE=-0.209E+00 dE for cont linesearch -0.318E-05
trial: gam= 0.41897 g(F)= 0.487E+00 g(S)= 0.000E+00 ort = 0.307E-02 (trialstep = 0.742E+00)
search vector abs. value= 0.713E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626718688468E+03 -0.66346E-01 -0.61352E+01 3792 0.182E+01 0.246E+00
DAV: 2 -0.626833177337E+03 -0.11449E+00 -0.16341E+00 4416 0.275E+00 0.114E+00
DAV: 3 -0.626821468269E+03 0.11709E-01 -0.59731E-02 4461 0.693E-01 0.803E-01
DAV: 4 -0.626805938493E+03 0.15530E-01 -0.20252E-02 4371 0.376E-01 0.447E-01
DAV: 5 -0.626803322786E+03 0.26157E-02 -0.15240E-02 4452 0.343E-01 0.262E-01
DAV: 6 -0.626802569057E+03 0.75373E-03 -0.45071E-03 4551 0.201E-01 0.137E-01
DAV: 7 -0.626802409898E+03 0.15916E-03 -0.11679E-03 4533 0.106E-01 0.705E-02
DAV: 8 -0.626802390175E+03 0.19723E-04 -0.26984E-04 4416 0.399E-02 0.492E-02
DAV: 9 -0.626802362999E+03 0.27177E-04 -0.10369E-04 4479 0.380E-02 0.287E-02
DAV: 10 -0.626802349271E+03 0.13727E-04 -0.49876E-05 4443 0.207E-02 0.102E-02
DAV: 11 -0.626802348791E+03 0.48082E-06 -0.99416E-06 2427 0.107E-02
12 F= -.62680235E+03 E0= -.62678712E+03 d E =-.150013E+00
trial-energy change: -0.150013 1 .order -0.149193 -0.362468 0.064082
step: 0.6320(harm= 0.6309) dis= 0.04830 next Energy= -626.807113 (dE=-0.155E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626805471507E+03 -0.31222E-02 -0.13619E+00 3792 0.269E+00 0.379E-01
DAV: 2 -0.626808961103E+03 -0.34896E-02 -0.35714E-02 4425 0.426E-01 0.257E-01
DAV: 3 -0.626807568207E+03 0.13929E-02 -0.20634E-03 4416 0.133E-01 0.135E-01
DAV: 4 -0.626807215907E+03 0.35230E-03 -0.60967E-04 4398 0.637E-02 0.694E-02
DAV: 5 -0.626807130845E+03 0.85062E-04 -0.44490E-04 4470 0.540E-02 0.222E-02
DAV: 6 -0.626807134289E+03 -0.34437E-05 -0.10705E-04 4434 0.277E-02 0.180E-02
DAV: 7 -0.626807134447E+03 -0.15844E-06 -0.15451E-05 2751 0.102E-02
13 F= -.62680713E+03 E0= -.62679146E+03 d E =-.154799E+00
curvature: -0.46 expect dE=-0.115E+00 dE for cont linesearch -0.329E-06
trial: gam= 0.52615 g(F)= 0.249E+00 g(S)= 0.000E+00 ort = 0.714E-03 (trialstep = 0.720E+00)
search vector abs. value= 0.447E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626891920322E+03 -0.84786E-01 -0.26048E+01 3792 0.120E+01 0.125E+00
DAV: 2 -0.626931758474E+03 -0.39838E-01 -0.58661E-01 4479 0.168E+00 0.647E-01
DAV: 3 -0.626926176014E+03 0.55825E-02 -0.18192E-02 4560 0.382E-01 0.392E-01
DAV: 4 -0.626924843704E+03 0.13323E-02 -0.89421E-03 4407 0.280E-01 0.218E-01
DAV: 5 -0.626923905091E+03 0.93861E-03 -0.35374E-03 4452 0.164E-01 0.110E-01
DAV: 6 -0.626923810692E+03 0.94398E-04 -0.11095E-03 4479 0.962E-02 0.725E-02
DAV: 7 -0.626923811095E+03 -0.40300E-06 -0.43269E-04 4506 0.550E-02 0.371E-02
DAV: 8 -0.626923796908E+03 0.14187E-04 -0.34510E-05 3966 0.235E-02 0.216E-02
DAV: 9 -0.626923791855E+03 0.50535E-05 -0.44728E-05 4371 0.206E-02
14 F= -.62692379E+03 E0= -.62691116E+03 d E =-.116657E+00
trial-energy change: -0.116657 1 .order -0.116546 -0.179756 -0.053336
step: 1.0243(harm= 1.0243) dis= 0.05953 next Energy= -626.934931 (dE=-0.128E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626928384010E+03 -0.45871E-02 -0.46331E+00 3792 0.507E+00 0.528E-01
DAV: 2 -0.626935821356E+03 -0.74373E-02 -0.10487E-01 4479 0.711E-01 0.271E-01
DAV: 3 -0.626934886392E+03 0.93496E-03 -0.30532E-03 4488 0.153E-01 0.167E-01
DAV: 4 -0.626934490014E+03 0.39638E-03 -0.26763E-03 4416 0.144E-01 0.623E-02
DAV: 5 -0.626934469063E+03 0.20952E-04 -0.49973E-04 4614 0.635E-02 0.457E-02
DAV: 6 -0.626934461226E+03 0.78370E-05 -0.22488E-04 4452 0.419E-02 0.213E-02
DAV: 7 -0.626934459740E+03 0.14859E-05 -0.26782E-05 3012 0.136E-02
15 F= -.62693446E+03 E0= -.62692320E+03 d E =-.127325E+00
curvature: -0.92 expect dE=-0.308E+00 dE for cont linesearch -0.282E-04
trial: gam= 1.33338 g(F)= 0.336E+00 g(S)= 0.000E+00 ort =-0.370E-02 (trialstep = 0.312E+00)
search vector abs. value= 0.112E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626996605955E+03 -0.62145E-01 -0.11583E+01 3792 0.796E+00 0.758E-01
DAV: 2 -0.627019144902E+03 -0.22539E-01 -0.26322E-01 4443 0.108E+00 0.396E-01
DAV: 3 -0.627016719146E+03 0.24258E-02 -0.48090E-03 4488 0.213E-01 0.248E-01
DAV: 4 -0.627014749487E+03 0.19697E-02 -0.61299E-03 4443 0.290E-01 0.851E-02
DAV: 5 -0.627014606017E+03 0.14347E-03 -0.29032E-03 4542 0.145E-01 0.850E-02
DAV: 6 -0.627014415325E+03 0.19069E-03 -0.63214E-04 4470 0.682E-02 0.483E-02
DAV: 7 -0.627014255058E+03 0.16027E-03 -0.14223E-04 4731 0.631E-02 0.264E-02
DAV: 8 -0.627014201972E+03 0.53086E-04 -0.23699E-04 4785 0.684E-02 0.119E-02
DAV: 9 -0.627014213159E+03 -0.11187E-04 -0.12765E-04 4254 0.244E-02 0.223E-02
DAV: 10 -0.627014211258E+03 0.19001E-05 -0.37693E-06 2400 0.479E-03
16 F= -.62701421E+03 E0= -.62699610E+03 d E =-.797515E-01
trial-energy change: -0.079752 1 .order -0.076655 -0.103123 -0.050188
step: 0.5006(harm= 0.6071) dis= 0.03580 next Energy= -627.030117 (dE=-0.957E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627028568630E+03 -0.14355E-01 -0.42529E+00 3792 0.482E+00 0.460E-01
DAV: 2 -0.627036752248E+03 -0.81836E-02 -0.96206E-02 4434 0.656E-01 0.239E-01
DAV: 3 -0.627035993324E+03 0.75892E-03 -0.18002E-03 4497 0.127E-01 0.146E-01
DAV: 4 -0.627035692989E+03 0.30033E-03 -0.19729E-03 4452 0.142E-01 0.452E-02
DAV: 5 -0.627035712450E+03 -0.19460E-04 -0.56320E-04 4425 0.605E-02 0.431E-02
DAV: 6 -0.627035702994E+03 0.94561E-05 -0.13502E-04 4353 0.286E-02 0.227E-02
DAV: 7 -0.627035699830E+03 0.31641E-05 -0.94412E-06 2787 0.976E-03
17 F= -.62703570E+03 E0= -.62701720E+03 d E =-.101240E+00
curvature: -0.90 expect dE=-0.178E+00 dE for cont linesearch -0.352E-02
ZBRENT: increasing intervall
opt : 0.8786 next Energy= -627.025040 (dE=-0.906E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626995989792E+03 0.39713E-01 -0.17011E+01 3792 0.964E+00 0.917E-01
DAV: 2 -0.627028907751E+03 -0.32918E-01 -0.38444E-01 4416 0.131E+00 0.477E-01
DAV: 3 -0.627025931159E+03 0.29766E-02 -0.71971E-03 4506 0.252E-01 0.291E-01
DAV: 4 -0.627024766452E+03 0.11647E-02 -0.76222E-03 4452 0.277E-01 0.873E-02
DAV: 5 -0.627024852257E+03 -0.85805E-04 -0.21852E-03 4425 0.119E-01 0.834E-02
DAV: 6 -0.627024820587E+03 0.31670E-04 -0.49972E-04 4425 0.549E-02 0.441E-02
DAV: 7 -0.627024809599E+03 0.10988E-04 -0.35237E-05 3579 0.186E-02 0.247E-02
DAV: 8 -0.627024802193E+03 0.74060E-05 -0.28912E-05 3588 0.193E-02
18 F= -.62702480E+03 E0= -.62700629E+03 d E =-.903425E-01
curvature: 2.71 expect dE= 0.115E+01 dE for cont linesearch 0.383E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6311 next Energy= -627.040034 (dE=-0.106E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627027773630E+03 -0.29640E-02 -0.72824E+00 3792 0.631E+00 0.606E-01
DAV: 2 -0.627041892582E+03 -0.14119E-01 -0.16489E-01 4407 0.860E-01 0.314E-01
DAV: 3 -0.627040634997E+03 0.12576E-02 -0.31384E-03 4506 0.166E-01 0.192E-01
DAV: 4 -0.627040155252E+03 0.47974E-03 -0.34145E-03 4452 0.181E-01 0.606E-02
DAV: 5 -0.627040180336E+03 -0.25084E-04 -0.90653E-04 4443 0.776E-02 0.553E-02
DAV: 6 -0.627040166398E+03 0.13938E-04 -0.24836E-04 4425 0.389E-02 0.279E-02
DAV: 7 -0.627040162275E+03 0.41232E-05 -0.16046E-05 3084 0.127E-02
19 F= -.62704016E+03 E0= -.62702164E+03 d E =-.105703E+00
curvature: -0.31 expect dE=-0.752E-01 dE for cont linesearch -0.142E-05
trial: gam= 0.49823 g(F)= 0.246E+00 g(S)= 0.000E+00 ort = 0.228E-02 (trialstep = 0.376E+00)
search vector abs. value= 0.526E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627089050589E+03 -0.48884E-01 -0.89614E+00 3792 0.704E+00 0.831E-01
DAV: 2 -0.627107908701E+03 -0.18858E-01 -0.22648E-01 4380 0.103E+00 0.382E-01
DAV: 3 -0.627105572278E+03 0.23364E-02 -0.48144E-03 4614 0.204E-01 0.229E-01
DAV: 4 -0.627104501398E+03 0.10709E-02 -0.51236E-03 4416 0.214E-01 0.769E-02
DAV: 5 -0.627104483753E+03 0.17645E-04 -0.13818E-03 4497 0.102E-01 0.662E-02
DAV: 6 -0.627104454715E+03 0.29038E-04 -0.44705E-04 4416 0.582E-02 0.338E-02
DAV: 7 -0.627104440386E+03 0.14329E-04 -0.41066E-05 3804 0.235E-02 0.235E-02
DAV: 8 -0.627104429354E+03 0.11032E-04 -0.36556E-05 3948 0.226E-02 0.949E-03
DAV: 9 -0.627104428612E+03 0.74202E-06 -0.11699E-05 2688 0.102E-02
20 F= -.62710443E+03 E0= -.62708591E+03 d E =-.642663E-01
trial-energy change: -0.064266 1 .order -0.064503 -0.092626 -0.036380
step: 0.6292(harm= 0.6185) dis= 0.02490 next Energy= -627.116641 (dE=-0.765E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627109046226E+03 -0.46169E-02 -0.40895E+00 3792 0.476E+00 0.562E-01
DAV: 2 -0.627117672855E+03 -0.86266E-02 -0.10368E-01 4398 0.693E-01 0.258E-01
DAV: 3 -0.627116598849E+03 0.10740E-02 -0.21837E-03 4596 0.138E-01 0.155E-01
DAV: 4 -0.627116109788E+03 0.48906E-03 -0.23857E-03 4416 0.146E-01 0.523E-02
DAV: 5 -0.627116101975E+03 0.78133E-05 -0.64123E-04 4524 0.694E-02 0.454E-02
DAV: 6 -0.627116088094E+03 0.13881E-04 -0.20917E-04 4434 0.398E-02 0.230E-02
DAV: 7 -0.627116081366E+03 0.67283E-05 -0.17578E-05 3210 0.160E-02
21 F= -.62711608E+03 E0= -.62709758E+03 d E =-.759191E-01
curvature: -0.66 expect dE=-0.105E+00 dE for cont linesearch -0.320E-04
trial: gam= 0.64980 g(F)= 0.159E+00 g(S)= 0.000E+00 ort =-0.506E-02 (trialstep = 0.426E+00)
search vector abs. value= 0.375E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627148078463E+03 -0.31990E-01 -0.97450E+00 3792 0.726E+00 0.745E-01
DAV: 2 -0.627168120638E+03 -0.20042E-01 -0.23062E-01 4353 0.100E+00 0.348E-01
DAV: 3 -0.627166390335E+03 0.17303E-02 -0.39262E-03 4515 0.169E-01 0.215E-01
DAV: 4 -0.627165667703E+03 0.72263E-03 -0.43024E-03 4416 0.186E-01 0.637E-02
DAV: 5 -0.627165690458E+03 -0.22755E-04 -0.99158E-04 4443 0.821E-02 0.554E-02
DAV: 6 -0.627165681827E+03 0.86302E-05 -0.29919E-04 4389 0.461E-02 0.263E-02
DAV: 7 -0.627165676970E+03 0.48577E-05 -0.31724E-05 3453 0.166E-02
22 F= -.62716568E+03 E0= -.62714716E+03 d E =-.495956E-01
trial-energy change: -0.049596 1 .order -0.049438 -0.066399 -0.032477
step: 0.8138(harm= 0.8344) dis= 0.03011 next Energy= -627.180557 (dE=-0.645E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627166606220E+03 -0.92439E-03 -0.80575E+00 3792 0.661E+00 0.680E-01
DAV: 2 -0.627183266369E+03 -0.16660E-01 -0.19169E-01 4362 0.914E-01 0.317E-01
DAV: 3 -0.627181812591E+03 0.14538E-02 -0.32285E-03 4515 0.153E-01 0.196E-01
DAV: 4 -0.627181202534E+03 0.61006E-03 -0.35733E-03 4416 0.170E-01 0.579E-02
DAV: 5 -0.627181221519E+03 -0.18985E-04 -0.83690E-04 4425 0.755E-02 0.504E-02
DAV: 6 -0.627181214197E+03 0.73217E-05 -0.24552E-04 4416 0.418E-02 0.242E-02
DAV: 7 -0.627181209641E+03 0.45557E-05 -0.25101E-05 3255 0.153E-02
23 F= -.62718121E+03 E0= -.62716268E+03 d E =-.651283E-01
curvature: -1.00 expect dE=-0.158E+00 dE for cont linesearch -0.265E-04
trial: gam= 0.92426 g(F)= 0.158E+00 g(S)= 0.000E+00 ort = 0.315E-02 (trialstep = 0.390E+00)
search vector abs. value= 0.484E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627208302767E+03 -0.27089E-01 -0.11103E+01 3792 0.773E+00 0.749E-01
DAV: 2 -0.627231311586E+03 -0.23009E-01 -0.26204E-01 4308 0.106E+00 0.371E-01
DAV: 3 -0.627229376121E+03 0.19355E-02 -0.43073E-03 4515 0.195E-01 0.231E-01
DAV: 4 -0.627228582972E+03 0.79315E-03 -0.58163E-03 4443 0.226E-01 0.775E-02
DAV: 5 -0.627228595083E+03 -0.12112E-04 -0.13384E-03 4335 0.951E-02 0.682E-02
DAV: 6 -0.627228574203E+03 0.20880E-04 -0.43123E-04 4398 0.536E-02 0.286E-02
DAV: 7 -0.627228573435E+03 0.76828E-06 -0.42935E-05 3561 0.161E-02
24 F= -.62722857E+03 E0= -.62721004E+03 d E =-.473638E-01
trial-energy change: -0.047364 1 .order -0.047157 -0.062732 -0.031583
step: 0.7574(harm= 0.7858) dis= 0.03841 next Energy= -627.243609 (dE=-0.624E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627226844095E+03 0.17301E-02 -0.98407E+00 3792 0.727E+00 0.707E-01
DAV: 2 -0.627247176181E+03 -0.20332E-01 -0.23143E-01 4317 0.994E-01 0.348E-01
DAV: 3 -0.627245451971E+03 0.17242E-02 -0.37890E-03 4506 0.183E-01 0.217E-01
DAV: 4 -0.627244747737E+03 0.70423E-03 -0.51537E-03 4443 0.214E-01 0.729E-02
DAV: 5 -0.627244759436E+03 -0.11699E-04 -0.12053E-03 4353 0.901E-02 0.645E-02
DAV: 6 -0.627244739824E+03 0.19612E-04 -0.37618E-04 4407 0.500E-02 0.274E-02
DAV: 7 -0.627244738796E+03 0.10276E-05 -0.35955E-05 3399 0.153E-02
25 F= -.62724474E+03 E0= -.62722621E+03 d E =-.635292E-01
curvature: -1.18 expect dE=-0.141E+00 dE for cont linesearch -0.781E-04
trial: gam= 0.77207 g(F)= 0.120E+00 g(S)= 0.000E+00 ort = 0.567E-02 (trialstep = 0.464E+00)
search vector abs. value= 0.417E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627261656767E+03 -0.16917E-01 -0.13605E+01 3792 0.855E+00 0.795E-01
DAV: 2 -0.627289036488E+03 -0.27380E-01 -0.31110E-01 4371 0.116E+00 0.384E-01
DAV: 3 -0.627287011833E+03 0.20247E-02 -0.52028E-03 4497 0.197E-01 0.240E-01
DAV: 4 -0.627286093363E+03 0.91847E-03 -0.48068E-03 4416 0.209E-01 0.682E-02
DAV: 5 -0.627286150308E+03 -0.56945E-04 -0.12773E-03 4425 0.909E-02 0.617E-02
DAV: 6 -0.627286140416E+03 0.98927E-05 -0.31290E-04 4407 0.446E-02 0.314E-02
DAV: 7 -0.627286134468E+03 0.59474E-05 -0.24210E-05 3372 0.155E-02
26 F= -.62728613E+03 E0= -.62726761E+03 d E =-.413957E-01
trial-energy change: -0.041396 1 .order -0.041147 -0.057630 -0.024665
step: 0.7858(harm= 0.8105) dis= 0.03413 next Energy= -627.294788 (dE=-0.500E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627283810266E+03 0.23301E-02 -0.65724E+00 3792 0.594E+00 0.554E-01
DAV: 2 -0.627297013305E+03 -0.13203E-01 -0.15030E-01 4362 0.805E-01 0.266E-01
DAV: 3 -0.627296031060E+03 0.98225E-03 -0.25253E-03 4470 0.138E-01 0.166E-01
DAV: 4 -0.627295579949E+03 0.45111E-03 -0.22726E-03 4425 0.145E-01 0.468E-02
DAV: 5 -0.627295609389E+03 -0.29440E-04 -0.62729E-04 4416 0.637E-02 0.429E-02
DAV: 6 -0.627295603987E+03 0.54022E-05 -0.14508E-04 4353 0.305E-02 0.224E-02
DAV: 7 -0.627295600581E+03 0.34056E-05 -0.10953E-05 2769 0.109E-02
27 F= -.62729560E+03 E0= -.62727708E+03 d E =-.508618E-01
curvature: -1.35 expect dE=-0.157E+00 dE for cont linesearch -0.615E-04
trial: gam= 0.97876 g(F)= 0.116E+00 g(S)= 0.000E+00 ort = 0.435E-02 (trialstep = 0.420E+00)
search vector abs. value= 0.524E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627311515657E+03 -0.15912E-01 -0.13302E+01 3792 0.844E+00 0.737E-01
DAV: 2 -0.627338372313E+03 -0.26857E-01 -0.30052E-01 4281 0.113E+00 0.375E-01
DAV: 3 -0.627336714369E+03 0.16579E-02 -0.50213E-03 4542 0.185E-01 0.236E-01
DAV: 4 -0.627335942122E+03 0.77225E-03 -0.41513E-03 4434 0.186E-01 0.686E-02
DAV: 5 -0.627335988417E+03 -0.46295E-04 -0.98299E-04 4389 0.794E-02 0.549E-02
DAV: 6 -0.627335992109E+03 -0.36917E-05 -0.34555E-04 4407 0.480E-02 0.275E-02
DAV: 7 -0.627335986396E+03 0.57126E-05 -0.35699E-05 3471 0.174E-02
28 F= -.62733599E+03 E0= -.62731745E+03 d E =-.403858E-01
trial-energy change: -0.040386 1 .order -0.040185 -0.050658 -0.029712
step: 0.9473(harm= 1.0156) dis= 0.04112 next Energy= -627.355039 (dE=-0.594E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627317836028E+03 0.18156E-01 -0.20962E+01 3792 0.106E+01 0.930E-01
DAV: 2 -0.627360482940E+03 -0.42647E-01 -0.47735E-01 4272 0.143E+00 0.471E-01
DAV: 3 -0.627357871740E+03 0.26112E-02 -0.80842E-03 4524 0.235E-01 0.297E-01
DAV: 4 -0.627356662648E+03 0.12091E-02 -0.66308E-03 4434 0.235E-01 0.882E-02
DAV: 5 -0.627356730173E+03 -0.67525E-04 -0.15508E-03 4407 0.100E-01 0.700E-02
DAV: 6 -0.627356735071E+03 -0.48978E-05 -0.57064E-04 4407 0.616E-02 0.346E-02
DAV: 7 -0.627356726224E+03 0.88476E-05 -0.61789E-05 4146 0.222E-02
29 F= -.62735673E+03 E0= -.62733819E+03 d E =-.611256E-01
curvature: -2.18 expect dE=-0.260E+00 dE for cont linesearch -0.222E-03
trial: gam= 1.00439 g(F)= 0.119E+00 g(S)= 0.000E+00 ort = 0.731E-02 (trialstep = 0.416E+00)
search vector abs. value= 0.663E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627368618625E+03 -0.11884E-01 -0.15392E+01 3792 0.915E+00 0.843E-01
DAV: 2 -0.627399626540E+03 -0.31008E-01 -0.34958E-01 4299 0.124E+00 0.406E-01
DAV: 3 -0.627397702995E+03 0.19235E-02 -0.59172E-03 4524 0.198E-01 0.256E-01
DAV: 4 -0.627396855635E+03 0.84736E-03 -0.51785E-03 4416 0.213E-01 0.769E-02
DAV: 5 -0.627396912003E+03 -0.56368E-04 -0.12472E-03 4416 0.901E-02 0.644E-02
DAV: 6 -0.627396905582E+03 0.64216E-05 -0.41279E-04 4398 0.532E-02 0.307E-02
DAV: 7 -0.627396899925E+03 0.56568E-05 -0.45831E-05 3777 0.179E-02
30 F= -.62739690E+03 E0= -.62737836E+03 d E =-.401737E-01
trial-energy change: -0.040174 1 .order -0.040111 -0.052595 -0.027627
step: 0.8755(harm= 0.8755) dis= 0.04308 next Energy= -627.412122 (dE=-0.554E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627377764325E+03 0.19141E-01 -0.18840E+01 3792 0.101E+01 0.934E-01
DAV: 2 -0.627415680837E+03 -0.37917E-01 -0.42771E-01 4317 0.137E+00 0.450E-01
DAV: 3 -0.627413303069E+03 0.23778E-02 -0.72471E-03 4515 0.220E-01 0.283E-01
DAV: 4 -0.627412266676E+03 0.10364E-02 -0.64107E-03 4434 0.237E-01 0.856E-02
DAV: 5 -0.627412333258E+03 -0.66582E-04 -0.15313E-03 4389 0.100E-01 0.716E-02
DAV: 6 -0.627412325752E+03 0.75056E-05 -0.51578E-04 4398 0.593E-02 0.340E-02
DAV: 7 -0.627412318739E+03 0.70132E-05 -0.57759E-05 4119 0.200E-02
31 F= -.62741232E+03 E0= -.62739377E+03 d E =-.555925E-01
curvature: -2.29 expect dE=-0.310E+00 dE for cont linesearch -0.125E-05
trial: gam= 1.20557 g(F)= 0.135E+00 g(S)= 0.000E+00 ort = 0.600E-03 (trialstep = 0.306E+00)
search vector abs. value= 0.110E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627423573363E+03 -0.11248E-01 -0.12332E+01 3792 0.821E+00 0.727E-01
DAV: 2 -0.627447998525E+03 -0.24425E-01 -0.27348E-01 4335 0.110E+00 0.367E-01
DAV: 3 -0.627446671024E+03 0.13275E-02 -0.47507E-03 4470 0.180E-01 0.234E-01
DAV: 4 -0.627446091290E+03 0.57973E-03 -0.44254E-03 4416 0.200E-01 0.763E-02
DAV: 5 -0.627446114355E+03 -0.23065E-04 -0.98934E-04 4416 0.826E-02 0.642E-02
DAV: 6 -0.627446096824E+03 0.17531E-04 -0.40478E-04 4389 0.530E-02 0.286E-02
DAV: 7 -0.627446092837E+03 0.39872E-05 -0.41457E-05 3435 0.173E-02
32 F= -.62744609E+03 E0= -.62742755E+03 d E =-.337741E-01
trial-energy change: -0.033774 1 .order -0.033688 -0.041523 -0.025852
step: 0.7717(harm= 0.8106) dis= 0.04754 next Energy= -627.466079 (dE=-0.538E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627415019293E+03 0.31078E-01 -0.28573E+01 3792 0.125E+01 0.111E+00
DAV: 2 -0.627472071505E+03 -0.57052E-01 -0.63923E-01 4335 0.167E+00 0.560E-01
DAV: 3 -0.627468924587E+03 0.31469E-02 -0.11173E-02 4488 0.276E-01 0.358E-01
DAV: 4 -0.627467548683E+03 0.13759E-02 -0.10475E-02 4407 0.307E-01 0.118E-01
DAV: 5 -0.627467595932E+03 -0.47248E-04 -0.23224E-03 4425 0.127E-01 0.989E-02
DAV: 6 -0.627467553356E+03 0.42576E-04 -0.95208E-04 4389 0.812E-02 0.439E-02
DAV: 7 -0.627467544307E+03 0.90480E-05 -0.10187E-04 4371 0.268E-02 0.232E-02
DAV: 8 -0.627467541725E+03 0.25827E-05 -0.20334E-05 3165 0.159E-02
33 F= -.62746754E+03 E0= -.62744900E+03 d E =-.552230E-01
curvature: -3.26 expect dE=-0.433E+00 dE for cont linesearch -0.180E-03
trial: gam= 0.85675 g(F)= 0.133E+00 g(S)= 0.000E+00 ort = 0.779E-02 (trialstep = 0.399E+00)
search vector abs. value= 0.953E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627479116590E+03 -0.11572E-01 -0.17124E+01 3792 0.972E+00 0.879E-01
DAV: 2 -0.627512615324E+03 -0.33499E-01 -0.37915E-01 4389 0.130E+00 0.451E-01
DAV: 3 -0.627510412599E+03 0.22027E-02 -0.65280E-03 4470 0.214E-01 0.285E-01
DAV: 4 -0.627509533569E+03 0.87903E-03 -0.67915E-03 4416 0.240E-01 0.913E-02
DAV: 5 -0.627509548668E+03 -0.15098E-04 -0.14734E-03 4470 0.102E-01 0.747E-02
DAV: 6 -0.627509534907E+03 0.13761E-04 -0.58306E-04 4407 0.634E-02 0.335E-02
DAV: 7 -0.627509528631E+03 0.62754E-05 -0.63189E-05 4209 0.212E-02
34 F= -.62750953E+03 E0= -.62749099E+03 d E =-.419869E-01
trial-energy change: -0.041987 1 .order -0.041921 -0.055650 -0.028192
step: 0.8088(harm= 0.8088) dis= 0.05089 next Energy= -627.523935 (dE=-0.564E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627491654748E+03 0.17880E-01 -0.18051E+01 3792 0.998E+00 0.903E-01
DAV: 2 -0.627527109205E+03 -0.35454E-01 -0.40134E-01 4407 0.133E+00 0.462E-01
DAV: 3 -0.627524790557E+03 0.23186E-02 -0.69109E-03 4470 0.220E-01 0.293E-01
DAV: 4 -0.627523860169E+03 0.93039E-03 -0.71082E-03 4407 0.246E-01 0.936E-02
DAV: 5 -0.627523878092E+03 -0.17924E-04 -0.15523E-03 4470 0.105E-01 0.765E-02
DAV: 6 -0.627523863518E+03 0.14575E-04 -0.60629E-04 4407 0.647E-02 0.345E-02
DAV: 7 -0.627523856741E+03 0.67766E-05 -0.65851E-05 4254 0.217E-02
35 F= -.62752386E+03 E0= -.62750532E+03 d E =-.563150E-01
curvature: -2.77 expect dE=-0.347E+00 dE for cont linesearch -0.209E-07
trial: gam= 1.02473 g(F)= 0.125E+00 g(S)= 0.000E+00 ort =-0.850E-04 (trialstep = 0.407E+00)
search vector abs. value= 0.113E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627527285432E+03 -0.34219E-02 -0.21037E+01 3792 0.108E+01 0.965E-01
DAV: 2 -0.627567921621E+03 -0.40636E-01 -0.46215E-01 4416 0.143E+00 0.492E-01
DAV: 3 -0.627565400165E+03 0.25215E-02 -0.84108E-03 4488 0.235E-01 0.314E-01
DAV: 4 -0.627564272395E+03 0.11278E-02 -0.70429E-03 4407 0.248E-01 0.972E-02
DAV: 5 -0.627564330545E+03 -0.58150E-04 -0.16012E-03 4416 0.104E-01 0.751E-02
DAV: 6 -0.627564323798E+03 0.67466E-05 -0.62967E-04 4362 0.662E-02 0.350E-02
DAV: 7 -0.627564316585E+03 0.72127E-05 -0.68519E-05 4182 0.232E-02
36 F= -.62756432E+03 E0= -.62754578E+03 d E =-.404598E-01
trial-energy change: -0.040460 1 .order -0.040556 -0.051042 -0.030071
step: 1.0351(harm= 0.9910) dis= 0.07738 next Energy= -627.587150 (dE=-0.633E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627496773550E+03 0.67550E-01 -0.50009E+01 3792 0.167E+01 0.149E+00
DAV: 2 -0.627594132878E+03 -0.97359E-01 -0.11092E+00 4407 0.222E+00 0.763E-01
DAV: 3 -0.627588035340E+03 0.60975E-02 -0.20362E-02 4479 0.365E-01 0.486E-01
DAV: 4 -0.627585297896E+03 0.27374E-02 -0.17164E-02 4416 0.386E-01 0.152E-01
DAV: 5 -0.627585426259E+03 -0.12836E-03 -0.38529E-03 4398 0.162E-01 0.117E-01
DAV: 6 -0.627585406864E+03 0.19394E-04 -0.15057E-03 4371 0.102E-01 0.543E-02
DAV: 7 -0.627585391058E+03 0.15807E-04 -0.16659E-04 4398 0.357E-02 0.302E-02
DAV: 8 -0.627585393544E+03 -0.24862E-05 -0.50811E-05 4344 0.181E-02
37 F= -.62758539E+03 E0= -.62756686E+03 d E =-.615368E-01
curvature: -4.43 expect dE=-0.916E+00 dE for cont linesearch -0.144E-03
trial: gam= 1.59865 g(F)= 0.207E+00 g(S)= 0.000E+00 ort =-0.605E-02 (trialstep = 0.196E+00)
search vector abs. value= 0.307E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627597189471E+03 -0.11798E-01 -0.12914E+01 3792 0.848E+00 0.738E-01
DAV: 2 -0.627621382591E+03 -0.24193E-01 -0.27974E-01 4407 0.112E+00 0.378E-01
DAV: 3 -0.627619950110E+03 0.14325E-02 -0.51669E-03 4488 0.179E-01 0.242E-01
DAV: 4 -0.627619272621E+03 0.67749E-03 -0.39172E-03 4398 0.187E-01 0.749E-02
DAV: 5 -0.627619316418E+03 -0.43796E-04 -0.93327E-04 4452 0.778E-02 0.577E-02
DAV: 6 -0.627619307028E+03 0.93890E-05 -0.34521E-04 4398 0.490E-02 0.267E-02
DAV: 7 -0.627619303529E+03 0.34995E-05 -0.33520E-05 2922 0.167E-02
38 F= -.62761930E+03 E0= -.62760077E+03 d E =-.339100E-01
trial-energy change: -0.033910 1 .order -0.033838 -0.038583 -0.029094
step: 0.7109(harm= 0.7957) dis= 0.09202 next Energy= -627.658906 (dE=-0.735E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627508354289E+03 0.11095E+00 -0.89433E+01 3792 0.223E+01 0.195E+00
DAV: 2 -0.627679544392E+03 -0.17119E+00 -0.19811E+00 4407 0.296E+00 0.101E+00
DAV: 3 -0.627669332843E+03 0.10212E-01 -0.37369E-02 4479 0.482E-01 0.641E-01
DAV: 4 -0.627664469100E+03 0.48637E-02 -0.27894E-02 4407 0.496E-01 0.201E-01
DAV: 5 -0.627664757047E+03 -0.28795E-03 -0.65053E-03 4425 0.205E-01 0.154E-01
DAV: 6 -0.627664693851E+03 0.63196E-04 -0.23130E-03 4389 0.127E-01 0.712E-02
DAV: 7 -0.627664673391E+03 0.20461E-04 -0.25135E-04 4416 0.432E-02 0.373E-02
DAV: 8 -0.627664675095E+03 -0.17043E-05 -0.66334E-05 4461 0.224E-02
39 F= -.62766468E+03 E0= -.62764614E+03 d E =-.792816E-01
curvature: -6.06 expect dE=-0.101E+01 dE for cont linesearch -0.147E-02
trial: gam= 0.53178 g(F)= 0.166E+00 g(S)= 0.000E+00 ort = 0.273E-01 (trialstep = 0.299E+00)
search vector abs. value= 0.106E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627691484567E+03 -0.26811E-01 -0.95608E+00 3792 0.730E+00 0.758E-01
DAV: 2 -0.627709749708E+03 -0.18265E-01 -0.22288E-01 4416 0.101E+00 0.362E-01
DAV: 3 -0.627708259272E+03 0.14904E-02 -0.48326E-03 4479 0.185E-01 0.226E-01
DAV: 4 -0.627707683323E+03 0.57595E-03 -0.38195E-03 4416 0.176E-01 0.750E-02
DAV: 5 -0.627707688755E+03 -0.54313E-05 -0.75412E-04 4479 0.771E-02 0.539E-02
DAV: 6 -0.627707693198E+03 -0.44439E-05 -0.33065E-04 4407 0.478E-02 0.257E-02
DAV: 7 -0.627707689572E+03 0.36260E-05 -0.33242E-05 3057 0.166E-02
40 F= -.62770769E+03 E0= -.62768916E+03 d E =-.430145E-01
trial-energy change: -0.043014 1 .order -0.043029 -0.054012 -0.032046
step: 0.7346(harm= 0.7346) dis= 0.05688 next Energy= -627.731081 (dE=-0.664E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)