Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-SXM2-16GB
Using device 1 (rank 1, local rank 1, 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 B H
POSCAR found : 2 types and 10 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 20 x 28 x 30...
creating 32 CUFFT plans with grid size 20 x 28 x 30...
creating 32 CUFFT plans with grid size 20 x 28 x 30...
creating 32 CUFFT plans with grid size 20 x 28 x 30...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.281664351242E+02 0.28166E+02 -0.38948E+03 320 0.439E+02
DAV: 2 -0.386242952673E+02 -0.66791E+02 -0.63813E+02 448 0.120E+02
DAV: 3 -0.435091881288E+02 -0.48849E+01 -0.48752E+01 400 0.358E+01
DAV: 4 -0.435538120027E+02 -0.44624E-01 -0.44611E-01 464 0.379E+00
DAV: 5 -0.435542949638E+02 -0.48296E-03 -0.48296E-03 408 0.349E-01 0.112E+01
DAV: 6 -0.380206069667E+02 0.55337E+01 -0.61785E+00 344 0.132E+01 0.574E+00
DAV: 7 -0.367344395933E+02 0.12862E+01 -0.32447E+00 464 0.862E+00 0.230E+00
DAV: 8 -0.366055935943E+02 0.12885E+00 -0.37557E-01 344 0.296E+00 0.682E-01
DAV: 9 -0.365961742062E+02 0.94194E-02 -0.31714E-02 448 0.848E-01 0.375E-01
DAV: 10 -0.365992208938E+02 -0.30467E-02 -0.26770E-02 344 0.703E-01 0.194E-01
DAV: 11 -0.366035656961E+02 -0.43448E-02 -0.43792E-03 328 0.338E-01 0.593E-02
DAV: 12 -0.366050266258E+02 -0.14609E-02 -0.28678E-04 368 0.116E-01 0.254E-02
DAV: 13 -0.366053277587E+02 -0.30113E-03 -0.10276E-04 328 0.667E-02 0.838E-03
DAV: 14 -0.366053508049E+02 -0.23046E-04 -0.22015E-05 352 0.280E-02 0.497E-03
DAV: 15 -0.366053481108E+02 0.26940E-05 -0.60246E-06 328 0.983E-03
1 F= -.36605348E+02 E0= -.36612290E+02 d E =-.366053E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.233E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.233E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.375157086713E+02 -0.91036E+00 -0.70453E+01 320 0.518E+01 0.298E+00
DAV: 2 -0.372733778888E+02 0.24233E+00 -0.11491E+00 424 0.642E+00 0.163E+00
DAV: 3 -0.372164485094E+02 0.56929E-01 -0.36440E-01 448 0.310E+00 0.470E-01
DAV: 4 -0.372169288099E+02 -0.48030E-03 -0.35827E-02 384 0.101E+00 0.282E-01
DAV: 5 -0.372178376148E+02 -0.90880E-03 -0.35061E-03 360 0.364E-01 0.406E-02
DAV: 6 -0.372181191617E+02 -0.28155E-03 -0.50810E-04 416 0.126E-01 0.287E-02
DAV: 7 -0.372183590410E+02 -0.23988E-03 -0.13457E-04 336 0.654E-02 0.873E-03
DAV: 8 -0.372183864443E+02 -0.27403E-04 -0.21948E-05 464 0.276E-02 0.462E-03
DAV: 9 -0.372183999591E+02 -0.13515E-04 -0.41958E-06 312 0.117E-02 0.137E-03
DAV: 10 -0.372183999478E+02 0.11335E-07 -0.38604E-07 376 0.335E-03
2 F= -.37218400E+02 E0= -.37222731E+02 d E =-.613052E+00
trial-energy change: -0.613052 1 .order -0.676839 -2.326058 0.972380
step: 0.6799(harm= 0.7052) dis= 0.09482 next Energy= -37.376097 (dE=-0.771E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.374048722032E+02 -0.18647E+00 -0.70563E+00 320 0.160E+01 0.941E-01
DAV: 2 -0.373847655071E+02 0.20107E-01 -0.13796E-01 416 0.221E+00 0.518E-01
DAV: 3 -0.373790534249E+02 0.57121E-02 -0.48723E-02 408 0.112E+00 0.159E-01
DAV: 4 -0.373784333145E+02 0.62011E-03 -0.46795E-03 328 0.358E-01 0.926E-02
DAV: 5 -0.373784673125E+02 -0.33998E-04 -0.34878E-04 416 0.110E-01 0.117E-02
DAV: 6 -0.373784614157E+02 0.58968E-05 -0.35632E-05 368 0.351E-02
3 F= -.37378461E+02 E0= -.37382765E+02 d E =-.773113E+00
curvature: -0.35 expect dE=-0.587E+00 dE for cont linesearch -0.159E-04
trial: gam= 0.72523 g(F)= 0.168E+01 g(S)= 0.000E+00 ort =-0.103E-01 (trialstep = 0.755E+00)
search vector abs. value= 0.289E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.379068523533E+02 -0.52839E+00 -0.31396E+01 320 0.343E+01 0.226E+00
DAV: 2 -0.378180056770E+02 0.88847E-01 -0.64736E-01 408 0.453E+00 0.113E+00
DAV: 3 -0.378005597390E+02 0.17446E-01 -0.12187E-01 416 0.169E+00 0.362E-01
DAV: 4 -0.378004016016E+02 0.15814E-03 -0.63321E-03 352 0.434E-01 0.214E-01
DAV: 5 -0.378005639739E+02 -0.16237E-03 -0.12415E-03 384 0.182E-01 0.283E-02
DAV: 6 -0.378005682653E+02 -0.42914E-05 -0.41664E-05 448 0.348E-02
4 F= -.37800568E+02 E0= -.37808188E+02 d E =-.422107E+00
trial-energy change: -0.422107 1 .order -0.492335 -1.259593 0.274923
step: 0.5830(harm= 0.6194) dis= 0.11215 next Energy= -37.832653 (dE=-0.454E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.378356300452E+02 -0.35066E-01 -0.16030E+00 336 0.774E+00 0.425E-01
DAV: 2 -0.378331876225E+02 0.24424E-02 -0.28302E-02 416 0.983E-01 0.238E-01
DAV: 3 -0.378323533927E+02 0.83423E-03 -0.83451E-03 440 0.441E-01 0.743E-02
DAV: 4 -0.378321683542E+02 0.18504E-03 -0.70585E-04 376 0.142E-01 0.472E-02
DAV: 5 -0.378321654490E+02 0.29052E-05 -0.12558E-04 336 0.567E-02 0.727E-03
DAV: 6 -0.378321656281E+02 -0.17911E-06 -0.44932E-06 384 0.125E-02
5 F= -.37832166E+02 E0= -.37836800E+02 d E =-.453704E+00
curvature: -0.50 expect dE=-0.131E+00 dE for cont linesearch -0.636E-04
trial: gam= 0.15435 g(F)= 0.263E+00 g(S)= 0.000E+00 ort = 0.192E-01 (trialstep = 0.720E+00)
search vector abs. value= 0.338E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.379898665897E+02 -0.15770E+00 -0.29376E+00 320 0.106E+01 0.363E-01
DAV: 2 -0.379941260841E+02 -0.42595E-02 -0.49665E-02 472 0.127E+00 0.228E-01
DAV: 3 -0.379940764663E+02 0.49618E-04 -0.16933E-03 392 0.240E-01 0.698E-02
DAV: 4 -0.379941197930E+02 -0.43327E-04 -0.32883E-04 432 0.107E-01 0.211E-02
DAV: 5 -0.379941187519E+02 0.10412E-05 -0.31768E-05 328 0.311E-02
6 F= -.37994119E+02 E0= -.38001679E+02 d E =-.161953E+00
trial-energy change: -0.161953 1 .order -0.161468 -0.191698 -0.131238
step: 2.0920(harm= 2.2838) dis= 0.11439 next Energy= -38.122437 (dE=-0.290E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.381513676146E+02 -0.15725E+00 -0.10894E+01 320 0.204E+01 0.766E-01
DAV: 2 -0.381666649377E+02 -0.15297E-01 -0.20425E-01 472 0.257E+00 0.467E-01
DAV: 3 -0.381662276323E+02 0.43731E-03 -0.64872E-03 400 0.422E-01 0.150E-01
DAV: 4 -0.381663311773E+02 -0.10355E-03 -0.74309E-04 464 0.145E-01 0.412E-02
DAV: 5 -0.381663028493E+02 0.28328E-04 -0.12895E-04 384 0.592E-02 0.114E-02
DAV: 6 -0.381662900305E+02 0.12819E-04 -0.20012E-05 408 0.242E-02 0.575E-03
DAV: 7 -0.381662849007E+02 0.51298E-05 -0.47017E-06 272 0.124E-02
7 F= -.38166285E+02 E0= -.38172047E+02 d E =-.334119E+00
curvature: -1.43 expect dE=-0.220E+00 dE for cont linesearch -0.177E-01
ZBRENT: increasing intervall
opt : 4.8356 next Energy= -38.021786 (dE=-0.190E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.379049688577E+02 0.26132E+00 -0.43745E+01 320 0.413E+01 0.147E+00
DAV: 2 -0.379921845891E+02 -0.87216E-01 -0.94990E-01 456 0.561E+00 0.959E-01
DAV: 3 -0.379940228598E+02 -0.18383E-02 -0.20708E-02 400 0.792E-01 0.350E-01
DAV: 4 -0.379955110941E+02 -0.14882E-02 -0.31176E-03 440 0.308E-01 0.736E-02
DAV: 5 -0.379956301273E+02 -0.11903E-03 -0.54281E-04 344 0.121E-01 0.192E-02
DAV: 6 -0.379956878054E+02 -0.57678E-04 -0.60384E-05 400 0.419E-02 0.127E-02
DAV: 7 -0.379956829979E+02 0.48076E-05 -0.20242E-05 384 0.255E-02
8 F= -.37995683E+02 E0= -.37998159E+02 d E =-.163517E+00
curvature: 11.64 expect dE= 0.122E+02 dE for cont linesearch 0.110E+01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 2.8213 next Energy= -38.189901 (dE=-0.358E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.381462861574E+02 -0.15060E+00 -0.23675E+01 320 0.305E+01 0.113E+00
DAV: 2 -0.381838347830E+02 -0.37549E-01 -0.45100E-01 456 0.382E+00 0.703E-01
DAV: 3 -0.381848117474E+02 -0.97696E-03 -0.85979E-03 416 0.525E-01 0.281E-01
DAV: 4 -0.381854090247E+02 -0.59728E-03 -0.15222E-03 448 0.220E-01 0.485E-02
DAV: 5 -0.381853470210E+02 0.62004E-04 -0.33107E-04 368 0.908E-02 0.155E-02
DAV: 6 -0.381853474310E+02 -0.40996E-06 -0.38468E-05 368 0.338E-02
9 F= -.38185347E+02 E0= -.38188464E+02 d E =-.353182E+00
curvature: -0.25 expect dE=-0.686E-01 dE for cont linesearch -0.442E-04
trial: gam= 1.15692 g(F)= 0.275E+00 g(S)= 0.000E+00 ort =-0.774E-02 (trialstep = 0.543E+00)
search vector abs. value= 0.709E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.383209517448E+02 -0.13560E+00 -0.33359E+00 336 0.121E+01 0.526E-01
DAV: 2 -0.383206232690E+02 0.32848E-03 -0.43113E-02 464 0.123E+00 0.306E-01
DAV: 3 -0.383199008374E+02 0.72243E-03 -0.51372E-03 384 0.408E-01 0.715E-02
DAV: 4 -0.383199305514E+02 -0.29714E-04 -0.88950E-04 440 0.170E-01 0.352E-02
DAV: 5 -0.383199388193E+02 -0.82679E-05 -0.58411E-05 424 0.407E-02
10 F= -.38319939E+02 E0= -.38323224E+02 d E =-.134591E+00
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.134591 1 .order -0.134515 -0.144535 -0.124496
step: 2.1728(harm= 3.9179) dis= 0.17854 next Energy= -38.706573 (dE=-0.521E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.385870085676E+02 -0.26708E+00 -0.30156E+01 360 0.361E+01 0.164E+00
DAV: 2 -0.385939099215E+02 -0.69014E-02 -0.46467E-01 432 0.404E+00 0.972E-01
DAV: 3 -0.385846385370E+02 0.92714E-02 -0.36871E-02 456 0.121E+00 0.214E-01
DAV: 4 -0.385851138203E+02 -0.47528E-03 -0.68007E-03 392 0.480E-01 0.103E-01
DAV: 5 -0.385851240536E+02 -0.10233E-04 -0.48631E-04 400 0.132E-01 0.275E-02
DAV: 6 -0.385851220777E+02 0.19758E-05 -0.10277E-04 392 0.594E-02 0.114E-02
DAV: 7 -0.385851080336E+02 0.14044E-04 -0.21127E-05 352 0.266E-02 0.484E-03
DAV: 8 -0.385851047133E+02 0.33203E-05 -0.35816E-06 432 0.109E-02
11 F= -.38585105E+02 E0= -.38589296E+02 d E =-.399757E+00
curvature: -3.83 expect dE=-0.184E+01 dE for cont linesearch -0.340E-01
ZBRENT: increasing intervall
opt : 5.4321 next Energy= -38.355980 (dE=-0.171E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.375492341460E+02 0.10359E+01 -0.12231E+02 368 0.711E+01 0.344E+00
DAV: 2 -0.376844131710E+02 -0.13518E+00 -0.31912E+00 440 0.978E+00 0.218E+00
DAV: 3 -0.376206040807E+02 0.63809E-01 -0.12386E-01 432 0.200E+00 0.653E-01
DAV: 4 -0.376205082621E+02 0.95819E-04 -0.22514E-02 416 0.867E-01 0.165E-01
DAV: 5 -0.376207001043E+02 -0.19184E-03 -0.10553E-03 376 0.200E-01 0.443E-02
DAV: 6 -0.376207397937E+02 -0.39689E-04 -0.15841E-04 376 0.716E-02 0.176E-02
DAV: 7 -0.376207041074E+02 0.35686E-04 -0.62421E-05 384 0.455E-02 0.105E-02
DAV: 8 -0.376206974443E+02 0.66631E-05 -0.10589E-05 408 0.211E-02
12 F= -.37620697E+02 E0= -.37625912E+02 d E =0.564650E+00
curvature: 25.75 expect dE= 0.128E+03 dE for cont linesearch 0.266E+02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 2.4498 next Energy= -38.596105 (dE=-0.411E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.385499013729E+02 -0.92920E+00 -0.10434E+02 328 0.665E+01 0.303E+00
DAV: 2 -0.386701104985E+02 -0.12021E+00 -0.24747E+00 464 0.902E+00 0.205E+00
DAV: 3 -0.386027400295E+02 0.67370E-01 -0.21839E-01 376 0.242E+00 0.489E-01
DAV: 4 -0.386032373674E+02 -0.49734E-03 -0.20071E-02 440 0.821E-01 0.231E-01
DAV: 5 -0.386018914666E+02 0.13459E-02 -0.50078E-03 376 0.379E-01 0.523E-02
DAV: 6 -0.386018736061E+02 0.17861E-04 -0.56446E-04 432 0.132E-01 0.267E-02
DAV: 7 -0.386018347716E+02 0.38834E-04 -0.46879E-05 384 0.385E-02 0.784E-03
DAV: 8 -0.386018219317E+02 0.12840E-04 -0.79080E-06 424 0.156E-02 0.489E-03
DAV: 9 -0.386018183406E+02 0.35911E-05 -0.31881E-06 344 0.991E-03
13 F= -.38601818E+02 E0= -.38606122E+02 d E =-.416471E+00
curvature: -0.01 expect dE=-0.603E-02 dE for cont linesearch -0.245E-04
trial: gam= 2.08711 g(F)= 0.566E+00 g(S)= 0.000E+00 ort = 0.404E-01 (trialstep = 0.171E+00)
search vector abs. value= 0.382E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.386977467790E+02 -0.95925E-01 -0.17613E+00 360 0.863E+00 0.389E-01
DAV: 2 -0.386992070038E+02 -0.14602E-02 -0.27086E-02 440 0.968E-01 0.243E-01
DAV: 3 -0.386987819948E+02 0.42501E-03 -0.13102E-03 392 0.192E-01 0.384E-02
DAV: 4 -0.386987811701E+02 0.82468E-06 -0.86163E-05 424 0.524E-02
14 F= -.38698781E+02 E0= -.38703183E+02 d E =-.969628E-01
trial-energy change: -0.096963 1 .order -0.096431 -0.111489 -0.081373
step: 0.5218(harm= 0.6348) dis= 0.09928 next Energy= -38.786439 (dE=-0.185E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387860942868E+02 -0.87312E-01 -0.74242E+00 368 0.177E+01 0.794E-01
DAV: 2 -0.387920744344E+02 -0.59801E-02 -0.12211E-01 448 0.204E+00 0.499E-01
DAV: 3 -0.387900942685E+02 0.19802E-02 -0.69674E-03 416 0.436E-01 0.906E-02
DAV: 4 -0.387900416153E+02 0.52653E-04 -0.58720E-04 416 0.137E-01 0.418E-02
DAV: 5 -0.387900214038E+02 0.20212E-04 -0.13501E-04 392 0.629E-02 0.103E-02
DAV: 6 -0.387900178585E+02 0.35453E-05 -0.17531E-05 416 0.238E-02
15 F= -.38790018E+02 E0= -.38795452E+02 d E =-.188200E+00
curvature: -1.76 expect dE=-0.624E+00 dE for cont linesearch -0.174E-03
trial: gam= 0.17498 g(F)= 0.355E+00 g(S)= 0.000E+00 ort = 0.195E-01 (trialstep = 0.242E+00)
search vector abs. value= 0.479E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.388618145048E+02 -0.71793E-01 -0.67352E-01 336 0.505E+00 0.256E-01
DAV: 2 -0.388620422335E+02 -0.22773E-03 -0.16197E-02 408 0.721E-01 0.159E-01
DAV: 3 -0.388615708476E+02 0.47139E-03 -0.19144E-03 384 0.239E-01 0.251E-02
DAV: 4 -0.388615842578E+02 -0.13410E-04 -0.20843E-04 432 0.823E-02 0.176E-02
DAV: 5 -0.388615841605E+02 0.97255E-07 -0.10506E-05 344 0.187E-02
16 F= -.38861584E+02 E0= -.38866251E+02 d E =-.715663E-01
trial-energy change: -0.071566 1 .order -0.071553 -0.086646 -0.056459
step: 0.6933(harm= 0.6933) dis= 0.04876 next Energy= -38.914369 (dE=-0.124E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.389144023815E+02 -0.52818E-01 -0.23756E+00 344 0.948E+00 0.492E-01
DAV: 2 -0.389149076430E+02 -0.50526E-03 -0.55616E-02 408 0.134E+00 0.305E-01
DAV: 3 -0.389131626885E+02 0.17450E-02 -0.70788E-03 376 0.453E-01 0.460E-02
DAV: 4 -0.389131970797E+02 -0.34391E-04 -0.72717E-04 424 0.152E-01 0.329E-02
DAV: 5 -0.389131950280E+02 0.20517E-05 -0.42746E-05 360 0.378E-02
17 F= -.38913195E+02 E0= -.38917671E+02 d E =-.123177E+00
curvature: -0.46 expect dE=-0.698E-01 dE for cont linesearch -0.582E-04
trial: gam= 0.43805 g(F)= 0.151E+00 g(S)= 0.000E+00 ort =-0.776E-02 (trialstep = 0.332E+00)
search vector abs. value= 0.236E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.389570512054E+02 -0.43854E-01 -0.51580E-01 320 0.478E+00 0.188E-01
DAV: 2 -0.389564205639E+02 0.63064E-03 -0.63796E-03 448 0.492E-01 0.113E-01
DAV: 3 -0.389562273079E+02 0.19326E-03 -0.12717E-03 376 0.197E-01 0.352E-02
DAV: 4 -0.389562274301E+02 -0.12221E-06 -0.12685E-04 424 0.703E-02 0.201E-02
DAV: 5 -0.389562270706E+02 0.35947E-06 -0.14598E-05 408 0.225E-02
18 F= -.38956227E+02 E0= -.38960868E+02 d E =-.430320E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.043032 1 .order -0.043081 -0.048885 -0.037278
step: 1.3276(harm= 1.3978) dis= 0.06088 next Energy= -39.016136 (dE=-0.103E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.390230007106E+02 -0.66773E-01 -0.45979E+00 320 0.143E+01 0.546E-01
DAV: 2 -0.390185568817E+02 0.44438E-02 -0.56450E-02 448 0.148E+00 0.336E-01
DAV: 3 -0.390168758305E+02 0.16811E-02 -0.11126E-02 368 0.591E-01 0.102E-01
DAV: 4 -0.390168688896E+02 0.69409E-05 -0.12119E-03 424 0.218E-01 0.613E-02
DAV: 5 -0.390168772152E+02 -0.83256E-05 -0.13124E-04 392 0.668E-02 0.968E-03
DAV: 6 -0.390168719360E+02 0.52792E-05 -0.13766E-05 424 0.226E-02
19 F= -.39016872E+02 E0= -.39021574E+02 d E =-.103677E+00
curvature: -1.11 expect dE=-0.117E+00 dE for cont linesearch -0.487E-03
trial: gam= 0.57217 g(F)= 0.105E+00 g(S)= 0.000E+00 ort = 0.102E-01 (trialstep = 0.531E+00)
search vector abs. value= 0.193E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.390516501349E+02 -0.34773E-01 -0.10605E+00 336 0.666E+00 0.358E-01
DAV: 2 -0.390520268919E+02 -0.37676E-03 -0.24274E-02 456 0.860E-01 0.225E-01
DAV: 3 -0.390512132902E+02 0.81360E-03 -0.22297E-03 400 0.250E-01 0.351E-02
DAV: 4 -0.390512249344E+02 -0.11644E-04 -0.20027E-04 432 0.733E-02 0.170E-02
DAV: 5 -0.390512237801E+02 0.11542E-05 -0.17887E-05 352 0.235E-02
20 F= -.39051224E+02 E0= -.39055954E+02 d E =-.343518E-01
trial-energy change: -0.034352 1 .order -0.034530 -0.058612 -0.010448
step: 0.6494(harm= 0.6462) dis= 0.01988 next Energy= -39.052387 (dE=-0.355E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.390524088669E+02 -0.11839E-02 -0.52573E-02 336 0.148E+00 0.790E-02
DAV: 2 -0.390524332805E+02 -0.24414E-04 -0.12242E-03 464 0.194E-01 0.496E-02
DAV: 3 -0.390523945797E+02 0.38701E-04 -0.10597E-04 384 0.546E-02 0.836E-03
DAV: 4 -0.390523952658E+02 -0.68608E-06 -0.98197E-06 344 0.161E-02
21 F= -.39052395E+02 E0= -.39057128E+02 d E =-.355233E-01
curvature: -0.57 expect dE=-0.189E-01 dE for cont linesearch -0.258E-08
trial: gam= 0.37725 g(F)= 0.334E-01 g(S)= 0.000E+00 ort = 0.297E-04 (trialstep = 0.555E+00)
search vector abs. value= 0.609E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.390685328388E+02 -0.16138E-01 -0.30167E-01 320 0.375E+00 0.152E-01
DAV: 2 -0.390687544846E+02 -0.22165E-03 -0.77780E-03 464 0.512E-01 0.966E-02
DAV: 3 -0.390686154523E+02 0.13903E-03 -0.74348E-04 352 0.162E-01 0.256E-02
DAV: 4 -0.390686180552E+02 -0.26029E-05 -0.96693E-05 456 0.585E-02
22 F= -.39068618E+02 E0= -.39073337E+02 d E =-.162228E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.016223 1 .order -0.016208 -0.018519 -0.013897
step: 2.2189(harm= 2.2228) dis= 0.04609 next Energy= -39.089498 (dE=-0.371E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.390899065959E+02 -0.21291E-01 -0.27067E+00 320 0.112E+01 0.453E-01
DAV: 2 -0.390918962126E+02 -0.19896E-02 -0.69540E-02 456 0.152E+00 0.292E-01
DAV: 3 -0.390906338164E+02 0.12624E-02 -0.66817E-03 344 0.476E-01 0.767E-02
DAV: 4 -0.390906575982E+02 -0.23782E-04 -0.85176E-04 448 0.173E-01 0.488E-02
DAV: 5 -0.390906639985E+02 -0.64003E-05 -0.11181E-04 392 0.528E-02 0.118E-02
DAV: 6 -0.390906640269E+02 -0.28400E-07 -0.82491E-06 384 0.168E-02
23 F= -.39090664E+02 E0= -.39095339E+02 d E =-.382688E-01
curvature: -2.03 expect dE=-0.114E+00 dE for cont linesearch -0.101E-03
trial: gam= 1.55355 g(F)= 0.560E-01 g(S)= 0.000E+00 ort = 0.174E-02 (trialstep = 0.259E+00)
search vector abs. value= 0.208E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391036036365E+02 -0.12940E-01 -0.29794E-01 320 0.361E+00 0.167E-01
DAV: 2 -0.391034541090E+02 0.14953E-03 -0.63800E-03 456 0.489E-01 0.110E-01
DAV: 3 -0.391032208836E+02 0.23323E-03 -0.10076E-03 376 0.197E-01 0.232E-02
DAV: 4 -0.391032281959E+02 -0.73123E-05 -0.18623E-04 400 0.821E-02 0.155E-02
DAV: 5 -0.391032288305E+02 -0.63457E-06 -0.95645E-06 360 0.173E-02
24 F= -.39103229E+02 E0= -.39107821E+02 d E =-.125648E-01
trial-energy change: -0.012565 1 .order -0.012572 -0.015226 -0.009919
step: 0.7442(harm= 0.7442) dis= 0.03026 next Energy= -39.112505 (dE=-0.218E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391136678782E+02 -0.10440E-01 -0.10434E+00 320 0.675E+00 0.310E-01
DAV: 2 -0.391132390426E+02 0.42884E-03 -0.22387E-02 456 0.912E-01 0.205E-01
DAV: 3 -0.391124349307E+02 0.80411E-03 -0.35668E-03 360 0.366E-01 0.430E-02
DAV: 4 -0.391124553606E+02 -0.20430E-04 -0.64639E-04 384 0.152E-01 0.288E-02
DAV: 5 -0.391124576026E+02 -0.22420E-05 -0.34094E-05 432 0.322E-02
25 F= -.39112458E+02 E0= -.39116781E+02 d E =-.217936E-01
curvature: -1.32 expect dE=-0.455E-01 dE for cont linesearch -0.620E-07
trial: gam= 0.63468 g(F)= 0.344E-01 g(S)= 0.000E+00 ort = 0.989E-04 (trialstep = 0.356E+00)
search vector abs. value= 0.119E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391238546321E+02 -0.11399E-01 -0.30796E-01 328 0.355E+00 0.190E-01
DAV: 2 -0.391236174452E+02 0.23719E-03 -0.65501E-03 424 0.466E-01 0.118E-01
DAV: 3 -0.391233672766E+02 0.25017E-03 -0.12288E-03 400 0.191E-01 0.262E-02
DAV: 4 -0.391233594473E+02 0.78293E-05 -0.15568E-04 408 0.712E-02 0.168E-02
DAV: 5 -0.391233597524E+02 -0.30512E-06 -0.17730E-05 424 0.217E-02
26 F= -.39123360E+02 E0= -.39127765E+02 d E =-.109021E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.010902 1 .order -0.010928 -0.012293 -0.009563
step: 1.4255(harm= 1.6049) dis= 0.04757 next Energy= -39.140138 (dE=-0.277E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391427085607E+02 -0.19349E-01 -0.27911E+00 328 0.107E+01 0.570E-01
DAV: 2 -0.391411065825E+02 0.16020E-02 -0.61087E-02 392 0.141E+00 0.361E-01
DAV: 3 -0.391388450541E+02 0.22615E-02 -0.10611E-02 400 0.549E-01 0.757E-02
DAV: 4 -0.391387671342E+02 0.77920E-04 -0.13057E-03 392 0.203E-01 0.476E-02
DAV: 5 -0.391387675895E+02 -0.45532E-06 -0.14296E-04 448 0.603E-02 0.999E-03
DAV: 6 -0.391387653777E+02 0.22118E-05 -0.12276E-05 352 0.195E-02
27 F= -.39138765E+02 E0= -.39143361E+02 d E =-.263078E-01
curvature: -2.70 expect dE=-0.369E-01 dE for cont linesearch -0.513E-04
trial: gam= 0.11707 g(F)= 0.137E-01 g(S)= 0.000E+00 ort = 0.150E-02 (trialstep = 0.570E+00)
search vector abs. value= 0.156E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391432425364E+02 -0.44749E-02 -0.14499E-01 368 0.231E+00 0.116E-01
DAV: 2 -0.391432684292E+02 -0.25893E-04 -0.24589E-03 416 0.303E-01 0.749E-02
DAV: 3 -0.391431769454E+02 0.91484E-04 -0.30778E-04 368 0.105E-01 0.940E-03
DAV: 4 -0.391431802731E+02 -0.33278E-05 -0.42478E-05 400 0.395E-02
28 F= -.39143180E+02 E0= -.39147858E+02 d E =-.441490E-02
trial-energy change: -0.004415 1 .order -0.004397 -0.007886 -0.000907
step: 0.6443(harm= 0.6443) dis= 0.00622 next Energy= -39.143221 (dE=-0.446E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391432424266E+02 -0.65481E-04 -0.25006E-03 368 0.304E-01 0.152E-02
DAV: 2 -0.391432435141E+02 -0.10876E-05 -0.47709E-05 400 0.423E-02
29 F= -.39143244E+02 E0= -.39147927E+02 d E =-.447814E-02
curvature: -0.36 expect dE=-0.277E-02 dE for cont linesearch -0.353E-06
trial: gam= 0.56456 g(F)= 0.760E-02 g(S)= 0.000E+00 ort = 0.123E-03 (trialstep = 0.585E+00)
search vector abs. value= 0.127E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391472363246E+02 -0.39939E-02 -0.66875E-02 320 0.169E+00 0.679E-02
DAV: 2 -0.391473481844E+02 -0.11186E-03 -0.14995E-03 464 0.218E-01 0.472E-02
DAV: 3 -0.391473350891E+02 0.13095E-04 -0.78804E-05 360 0.488E-02 0.127E-02
DAV: 4 -0.391473351169E+02 -0.27794E-07 -0.87485E-06 320 0.176E-02
30 F= -.39147335E+02 E0= -.39152005E+02 d E =-.409160E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.004092 1 .order -0.004081 -0.004488 -0.003675
step: 2.3401(harm= 3.2314) dis= 0.02893 next Energy= -39.155638 (dE=-0.124E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391538152377E+02 -0.64801E-02 -0.59850E-01 320 0.506E+00 0.200E-01
DAV: 2 -0.391548291180E+02 -0.10139E-02 -0.13395E-02 472 0.651E-01 0.140E-01
DAV: 3 -0.391547142685E+02 0.11485E-03 -0.68292E-04 352 0.144E-01 0.380E-02
DAV: 4 -0.391547170980E+02 -0.28295E-05 -0.82360E-05 464 0.523E-02
31 F= -.39154717E+02 E0= -.39159333E+02 d E =-.114736E-01
curvature: -2.38 expect dE=-0.208E-01 dE for cont linesearch -0.748E-03
ZBRENT: extrapolating
opt : 3.1609 next Energy= -39.155539 (dE=-0.123E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391553682139E+02 -0.65395E-03 -0.13049E-01 320 0.237E+00 0.929E-02
DAV: 2 -0.391555993262E+02 -0.23111E-03 -0.29660E-03 472 0.306E-01 0.650E-02
DAV: 3 -0.391555765639E+02 0.22762E-04 -0.13873E-04 360 0.656E-02 0.190E-02