./Stage_1/0.005_+e5 VASP.out output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
Status:
finished
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C N O H
POSCAR found : 4 types and 197 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.393260396109E+04 0.39326E+04 -0.28974E+05 896 0.111E+03
DAV: 2 -0.105047779860E+04 -0.49831E+04 -0.47878E+04 1136 0.297E+02
DAV: 3 -0.152626847398E+04 -0.47579E+03 -0.47061E+03 1024 0.970E+01
DAV: 4 -0.153854968260E+04 -0.12281E+02 -0.12222E+02 1104 0.167E+01
DAV: 5 -0.153894151504E+04 -0.39183E+00 -0.39128E+00 1120 0.278E+00 0.627E+01
DAV: 6 -0.144832260691E+04 0.90619E+02 -0.17334E+02 1000 0.196E+01 0.341E+01
DAV: 7 -0.143034665818E+04 0.17976E+02 -0.48364E+01 1056 0.114E+01 0.159E+01
DAV: 8 -0.142855073152E+04 0.17959E+01 -0.10587E+01 1048 0.497E+00 0.582E+00
DAV: 9 -0.142849763127E+04 0.53100E-01 -0.12669E+00 1064 0.236E+00 0.196E+00
DAV: 10 -0.142849524105E+04 0.23902E-02 -0.34013E-01 992 0.113E+00 0.674E-01
DAV: 11 -0.142850196285E+04 -0.67218E-02 -0.67688E-02 1016 0.481E-01 0.386E-01
DAV: 12 -0.142850289347E+04 -0.93061E-03 -0.10180E-02 1000 0.233E-01 0.228E-01
DAV: 13 -0.142850180175E+04 0.10917E-02 -0.57289E-03 968 0.208E-01 0.111E-01
DAV: 14 -0.142850011376E+04 0.16880E-02 -0.31733E-03 1064 0.153E-01 0.671E-02
DAV: 15 -0.142849960278E+04 0.51098E-03 -0.14574E-03 1056 0.870E-02 0.425E-02
DAV: 16 -0.142849942644E+04 0.17634E-03 -0.22290E-04 1072 0.386E-02 0.244E-02
DAV: 17 -0.142849935371E+04 0.72726E-04 -0.40679E-05 1016 0.266E-02 0.123E-02
DAV: 18 -0.142849932347E+04 0.30244E-04 -0.22552E-05 920 0.232E-02 0.693E-03
DAV: 19 -0.142849931348E+04 0.99851E-05 -0.36244E-05 1024 0.179E-02
1 F= -.14284993E+04 E0= -.14285162E+04 d E =-.142850E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.618E-01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.618E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142839854070E+04 0.10078E+00 -0.10304E+01 920 0.544E+00 0.888E-01
DAV: 2 -0.142842338240E+04 -0.24842E-01 -0.35927E-01 1096 0.903E-01 0.579E-01
DAV: 3 -0.142841872686E+04 0.46555E-02 -0.14534E-02 1040 0.233E-01 0.346E-01
DAV: 4 -0.142841737372E+04 0.13531E-02 -0.60106E-03 1032 0.160E-01 0.143E-01
DAV: 5 -0.142841728130E+04 0.92419E-04 -0.16194E-03 1048 0.796E-02 0.637E-02
DAV: 6 -0.142841726784E+04 0.13463E-04 -0.33725E-04 1040 0.365E-02 0.310E-02
DAV: 7 -0.142841724639E+04 0.21444E-04 -0.76510E-05 1032 0.196E-02 0.167E-02
DAV: 8 -0.142841723413E+04 0.12261E-04 -0.17265E-05 712 0.131E-02 0.692E-03
DAV: 9 -0.142841722630E+04 0.78368E-05 -0.81057E-06 656 0.112E-02
2 F= -.14284172E+04 E0= -.14284329E+04 d E =0.820872E-01
trial-energy change: 0.082087 1 .order 0.082114 -0.061837 0.226065
step: 0.2148(harm= 0.2148) dis= 0.00187 next Energy= -1428.505954 (dE=-0.664E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849408540E+04 -0.76851E-01 -0.63500E+00 920 0.428E+00 0.691E-01
DAV: 2 -0.142850975098E+04 -0.15666E-01 -0.22352E-01 1088 0.709E-01 0.457E-01
DAV: 3 -0.142850687299E+04 0.28780E-02 -0.85518E-03 1048 0.179E-01 0.276E-01
DAV: 4 -0.142850599429E+04 0.87870E-03 -0.39209E-03 1024 0.126E-01 0.108E-01
DAV: 5 -0.142850596083E+04 0.33452E-04 -0.99427E-04 1056 0.609E-02 0.489E-02
DAV: 6 -0.142850595774E+04 0.30990E-05 -0.19489E-04 1032 0.262E-02 0.238E-02
DAV: 7 -0.142850594752E+04 0.10213E-04 -0.37462E-05 912 0.137E-02 0.125E-02
DAV: 8 -0.142850594443E+04 0.30959E-05 -0.11248E-05 608 0.809E-03
3 F= -.14285059E+04 E0= -.14285221E+04 d E =-.663095E-02
curvature: -0.11 expect dE=-0.193E-02 dE for cont linesearch -0.801E-09
trial: gam= 0.28963 g(F)= 0.179E-01 g(S)= 0.000E+00 ort = 0.215E-04 (trialstep = 0.843E+00)
search vector abs. value= 0.231E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142850995345E+04 -0.40059E-02 -0.14786E+00 912 0.211E+00 0.323E-01
DAV: 2 -0.142851291377E+04 -0.29603E-02 -0.39138E-02 1048 0.310E-01 0.221E-01
DAV: 3 -0.142851247974E+04 0.43403E-03 -0.13985E-03 1048 0.818E-02 0.139E-01
DAV: 4 -0.142851241148E+04 0.68265E-04 -0.11860E-03 1008 0.638E-02 0.479E-02
DAV: 5 -0.142851241124E+04 0.24198E-06 -0.18261E-04 1088 0.286E-02 0.246E-02
DAV: 6 -0.142851240937E+04 0.18668E-05 -0.36150E-05 816 0.117E-02
4 F= -.14285124E+04 E0= -.14285287E+04 d E =-.646494E-02
trial-energy change: -0.006465 1 .order -0.006433 -0.015120 0.002254
step: 0.7336(harm= 0.7336) dis= 0.00376 next Energy= -1428.512524 (dE=-0.658E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851250809E+04 -0.96858E-04 -0.24729E-02 912 0.273E-01 0.398E-02
DAV: 2 -0.142851255087E+04 -0.42780E-04 -0.61258E-04 1048 0.388E-02 0.283E-02
DAV: 3 -0.142851254292E+04 0.79508E-05 -0.21617E-05 688 0.105E-02
5 F= -.14285125E+04 E0= -.14285288E+04 d E =-.659850E-02
curvature: -0.47 expect dE=-0.114E-01 dE for cont linesearch -0.812E-08
trial: gam= 1.33851 g(F)= 0.240E-01 g(S)= 0.000E+00 ort =-0.199E-04 (trialstep = 0.290E+00)
search vector abs. value= 0.654E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851476355E+04 -0.22127E-02 -0.61877E-01 912 0.134E+00 0.197E-01
DAV: 2 -0.142851602555E+04 -0.12620E-02 -0.16962E-02 1072 0.191E-01 0.115E-01
DAV: 3 -0.142851587469E+04 0.15087E-03 -0.53424E-04 1048 0.481E-02 0.695E-02
DAV: 4 -0.142851586607E+04 0.86165E-05 -0.34628E-04 1040 0.363E-02 0.270E-02
DAV: 5 -0.142851586987E+04 -0.38036E-05 -0.68648E-05 968 0.162E-02
6 F= -.14285159E+04 E0= -.14285322E+04 d E =-.332695E-02
trial-energy change: -0.003327 1 .order -0.003338 -0.006967 0.000292
step: 0.2787(harm= 0.2787) dis= 0.00215 next Energy= -1428.515886 (dE=-0.334E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851587494E+04 -0.88723E-05 -0.10216E-03 928 0.544E-02 0.101E-02
DAV: 2 -0.142851587530E+04 -0.35664E-06 -0.26039E-05 656 0.863E-03
7 F= -.14285159E+04 E0= -.14285322E+04 d E =-.333238E-02
curvature: -0.38 expect dE=-0.211E-02 dE for cont linesearch -0.281E-07
trial: gam= 0.23864 g(F)= 0.556E-02 g(S)= 0.000E+00 ort =-0.695E-04 (trialstep = 0.288E+00)
search vector abs. value= 0.925E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851685960E+04 -0.98465E-03 -0.75509E-02 912 0.475E-01 0.669E-02
DAV: 2 -0.142851700327E+04 -0.14367E-03 -0.19248E-03 1064 0.686E-02 0.401E-02
DAV: 3 -0.142851699140E+04 0.11876E-04 -0.79296E-05 1064 0.168E-02 0.236E-02
DAV: 4 -0.142851698904E+04 0.23601E-05 -0.21827E-05 664 0.101E-02
8 F= -.14285170E+04 E0= -.14285333E+04 d E =-.111374E-02
trial-energy change: -0.001114 1 .order -0.001111 -0.001596 -0.000626
step: 0.4740(harm= 0.4740) dis= 0.00121 next Energy= -1428.517189 (dE=-0.131E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851714708E+04 -0.15568E-03 -0.31414E-02 912 0.306E-01 0.451E-02
DAV: 2 -0.142851720627E+04 -0.59199E-04 -0.79232E-04 1064 0.440E-02 0.263E-02
DAV: 3 -0.142851720151E+04 0.47624E-05 -0.30287E-05 800 0.109E-02
9 F= -.14285172E+04 E0= -.14285334E+04 d E =-.132621E-02
curvature: -0.40 expect dE=-0.151E-02 dE for cont linesearch -0.410E-06
trial: gam= 0.65941 g(F)= 0.381E-02 g(S)= 0.000E+00 ort = 0.980E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.796E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851790008E+04 -0.69381E-03 -0.85196E-02 912 0.501E-01 0.704E-02
DAV: 2 -0.142851806861E+04 -0.16852E-03 -0.21714E-03 1056 0.710E-02 0.468E-02
DAV: 3 -0.142851805297E+04 0.15641E-04 -0.70302E-05 1032 0.173E-02 0.290E-02
DAV: 4 -0.142851804981E+04 0.31552E-05 -0.41489E-05 928 0.125E-02
10 F= -.14285180E+04 E0= -.14285343E+04 d E =-.848298E-03
trial-energy change: -0.000848 1 .order -0.000836 -0.001261 -0.000412
step: 0.4832(harm= 0.4832) dis= 0.00116 next Energy= -1428.518138 (dE=-0.937E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851812076E+04 -0.67795E-04 -0.20150E-02 912 0.244E-01 0.357E-02
DAV: 2 -0.142851816194E+04 -0.41181E-04 -0.52690E-04 1064 0.351E-02 0.235E-02
DAV: 3 -0.142851815799E+04 0.39542E-05 -0.15269E-05 616 0.877E-03
11 F= -.14285182E+04 E0= -.14285345E+04 d E =-.956476E-03
curvature: -0.50 expect dE=-0.162E-02 dE for cont linesearch -0.695E-06
trial: gam= 0.85512 g(F)= 0.327E-02 g(S)= 0.000E+00 ort = 0.106E-03 (trialstep = 0.306E+00)
search vector abs. value= 0.927E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851864019E+04 -0.47825E-03 -0.10193E-01 912 0.539E-01 0.777E-02
DAV: 2 -0.142851884739E+04 -0.20721E-03 -0.26523E-03 1072 0.767E-02 0.449E-02
DAV: 3 -0.142851883356E+04 0.13833E-04 -0.84449E-05 1024 0.175E-02 0.268E-02
DAV: 4 -0.142851883346E+04 0.10386E-06 -0.38886E-05 880 0.124E-02
12 F= -.14285188E+04 E0= -.14285352E+04 d E =-.675470E-03
trial-energy change: -0.000675 1 .order -0.000652 -0.001030 -0.000274
step: 0.4175(harm= 0.4175) dis= 0.00130 next Energy= -1428.518860 (dE=-0.702E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851887295E+04 -0.39393E-04 -0.13499E-02 912 0.196E-01 0.299E-02
DAV: 2 -0.142851890148E+04 -0.28520E-04 -0.35797E-04 1072 0.282E-02 0.167E-02
DAV: 3 -0.142851889956E+04 0.19170E-05 -0.93761E-06 552 0.650E-03
13 F= -.14285189E+04 E0= -.14285352E+04 d E =-.741571E-03
curvature: -0.58 expect dE=-0.105E-02 dE for cont linesearch -0.225E-05
trial: gam= 0.51916 g(F)= 0.182E-02 g(S)= 0.000E+00 ort = 0.190E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.452E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851921737E+04 -0.31589E-03 -0.55004E-02 912 0.398E-01 0.546E-02
DAV: 2 -0.142851932430E+04 -0.10693E-03 -0.13726E-03 1064 0.565E-02 0.347E-02
DAV: 3 -0.142851931563E+04 0.86655E-05 -0.41294E-05 880 0.130E-02
14 F= -.14285193E+04 E0= -.14285356E+04 d E =-.416075E-03
trial-energy change: -0.000416 1 .order -0.000420 -0.000630 -0.000209
step: 0.4922(harm= 0.4922) dis= 0.00096 next Energy= -1428.519371 (dE=-0.472E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851934059E+04 -0.16290E-04 -0.13345E-02 912 0.196E-01 0.305E-02
DAV: 2 -0.142851936193E+04 -0.21342E-04 -0.30405E-04 1072 0.270E-02 0.190E-02
DAV: 3 -0.142851936006E+04 0.18748E-05 -0.97524E-06 544 0.666E-03
15 F= -.14285194E+04 E0= -.14285356E+04 d E =-.460498E-03
curvature: -0.58 expect dE=-0.824E-03 dE for cont linesearch -0.725E-07
trial: gam= 0.85279 g(F)= 0.142E-02 g(S)= 0.000E+00 ort =-0.238E-04 (trialstep = 0.350E+00)
search vector abs. value= 0.466E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851957522E+04 -0.21328E-03 -0.65950E-02 896 0.431E-01 0.561E-02
DAV: 2 -0.142851969532E+04 -0.12011E-03 -0.14877E-03 1032 0.571E-02 0.347E-02
DAV: 3 -0.142851968911E+04 0.62167E-05 -0.43295E-05 920 0.122E-02
16 F= -.14285197E+04 E0= -.14285359E+04 d E =-.329051E-03
trial-energy change: -0.000329 1 .order -0.000327 -0.000490 -0.000164
step: 0.5257(harm= 0.5257) dis= 0.00106 next Energy= -1428.519728 (dE=-0.368E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851970653E+04 -0.11211E-04 -0.16401E-02 912 0.214E-01 0.312E-02
DAV: 2 -0.142851973246E+04 -0.25921E-04 -0.34178E-04 1040 0.276E-02 0.191E-02
DAV: 3 -0.142851973131E+04 0.11501E-05 -0.11327E-05 584 0.645E-03
17 F= -.14285197E+04 E0= -.14285360E+04 d E =-.371250E-03
curvature: -0.88 expect dE=-0.144E-02 dE for cont linesearch -0.291E-07
trial: gam= 1.05689 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.125E-04 (trialstep = 0.261E+00)
search vector abs. value= 0.689E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142851998628E+04 -0.25382E-03 -0.53651E-02 896 0.386E-01 0.508E-02
DAV: 2 -0.142852008200E+04 -0.95725E-04 -0.11971E-03 1048 0.512E-02 0.310E-02
DAV: 3 -0.142852007743E+04 0.45725E-05 -0.31387E-05 808 0.108E-02
18 F= -.14285201E+04 E0= -.14285364E+04 d E =-.346125E-03
trial-energy change: -0.000346 1 .order -0.000343 -0.000434 -0.000252
step: 0.6237(harm= 0.6237) dis= 0.00145 next Energy= -1428.520250 (dE=-0.519E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142852007858E+04 0.34190E-05 -0.10356E-01 896 0.537E-01 0.716E-02
DAV: 2 -0.142852025838E+04 -0.17980E-03 -0.22709E-03 1048 0.705E-02 0.436E-02
DAV: 3 -0.142852025032E+04 0.80682E-05 -0.65082E-05 1032 0.150E-02
19 F= -.14285203E+04 E0= -.14285366E+04 d E =-.519011E-03
curvature: -1.29 expect dE=-0.254E-02 dE for cont linesearch -0.364E-06
trial: gam= 1.23341 g(F)= 0.197E-02 g(S)= 0.000E+00 ort =-0.440E-04 (trialstep = 0.186E+00)
search vector abs. value= 0.123E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142852047531E+04 -0.21692E-03 -0.47399E-02 896 0.364E-01 0.494E-02
DAV: 2 -0.142852055447E+04 -0.79160E-04 -0.99936E-04 1016 0.469E-02 0.308E-02
DAV: 3 -0.142852055096E+04 0.35048E-05 -0.27224E-05 784 0.104E-02
20 F= -.14285206E+04 E0= -.14285369E+04 d E =-.300644E-03
trial-energy change: -0.000301 1 .order -0.000295 -0.000357 -0.000233
step: 0.5381(harm= 0.5381) dis= 0.00160 next Energy= -1428.520766 (dE=-0.516E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142852046833E+04 0.86134E-04 -0.17069E-01 896 0.691E-01 0.897E-02
DAV: 2 -0.142852076675E+04 -0.29842E-03 -0.36874E-03 1016 0.897E-02 0.566E-02
DAV: 3 -0.142852075245E+04 0.14302E-04 -0.99896E-05 1072 0.191E-02 0.333E-02
DAV: 4 -0.142852075275E+04 -0.30744E-06 -0.39515E-05 896 0.130E-02
21 F= -.14285208E+04 E0= -.14285370E+04 d E =-.502437E-03
curvature: -1.73 expect dE=-0.395E-02 dE for cont linesearch -0.105E-04
trial: gam= 1.20779 g(F)= 0.228E-02 g(S)= 0.000E+00 ort =-0.273E-03 (trialstep = 0.161E+00)
search vector abs. value= 0.196E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142852094122E+04 -0.18878E-03 -0.55625E-02 896 0.394E-01 0.514E-02
DAV: 2 -0.142852104034E+04 -0.99113E-04 -0.12178E-03 1024 0.515E-02 0.319E-02
DAV: 3 -0.142852103579E+04 0.45462E-05 -0.29151E-05 808 0.108E-02
22 F= -.14285210E+04 E0= -.14285373E+04 d E =-.283038E-03
trial-energy change: -0.000283 1 .order -0.000267 -0.000315 -0.000218
step: 0.5265(harm= 0.5265) dis= 0.00199 next Energy= -1428.521267 (dE=-0.514E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142852075710E+04 0.28323E-03 -0.28287E-01 896 0.888E-01 0.115E-01
DAV: 2 -0.142852124403E+04 -0.48693E-03 -0.60533E-03 1024 0.115E-01 0.724E-02
DAV: 3 -0.142852122127E+04 0.22762E-04 -0.15907E-04 1072 0.237E-02 0.424E-02
DAV: 4 -0.142852122332E+04 -0.20509E-05 -0.65983E-05 992 0.167E-02
23 F= -.14285212E+04 E0= -.14285374E+04 d E =-.470569E-03
curvature: -2.65 expect dE=-0.617E-02 dE for cont linesearch -0.549E-04
ZBRENT: interpolating
opt : 0.4095 next Energy= -1428.521261 (dE=-0.508E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142852118605E+04 0.35220E-04 -0.28897E-02 896 0.284E-01 0.340E-02
DAV: 2 -0.142852123572E+04 -0.49673E-04 -0.62701E-04 1016 0.370E-02 0.225E-02
DAV: 3 -0.142852123222E+04 0.35094E-05 -0.14458E-05 576 0.744E-03
24 F= -.14285212E+04 E0= -.14285374E+04 d E =-.479462E-03
curvature: -1.80 expect dE=-0.275E-02 dE for cont linesearch -0.397E-05
trial: gam= 0.45585 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.208E-03 (trialstep = 0.211E+00)
search vector abs. value= 0.580E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142852145268E+04 -0.21696E-03 -0.28783E-02 896 0.285E-01 0.355E-02
DAV: 2 -0.142852150942E+04 -0.56742E-04 -0.69210E-04 1032 0.392E-02 0.229E-02
DAV: 3 -0.142852150538E+04 0.40373E-05 -0.16345E-05 648 0.813E-03
25 F= -.14285215E+04 E0= -.14285377E+04 d E =-.273169E-03
trial-energy change: -0.000273 1 .order -0.000276 -0.000343 -0.000208
step: 0.5385(harm= 0.5385) dis= 0.00114 next Energy= -1428.521670 (dE=-0.437E-03)
reached required accuracy - stopping structural energy minimisation