./Stage_1/0.005_+e4 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 0.393521255399E+04 0.39352E+04 -0.28973E+05 896 0.111E+03
DAV: 2 -0.105521016105E+04 -0.49904E+04 -0.47965E+04 1160 0.297E+02
DAV: 3 -0.152663390674E+04 -0.47142E+03 -0.46645E+03 1032 0.968E+01
DAV: 4 -0.153848851323E+04 -0.11855E+02 -0.11805E+02 1096 0.165E+01
DAV: 5 -0.153888943886E+04 -0.40093E+00 -0.40048E+00 1128 0.280E+00 0.627E+01
DAV: 6 -0.144829063823E+04 0.90599E+02 -0.17326E+02 1000 0.197E+01 0.341E+01
DAV: 7 -0.143032770233E+04 0.17963E+02 -0.48346E+01 1064 0.114E+01 0.159E+01
DAV: 8 -0.142852611101E+04 0.18016E+01 -0.10581E+01 1048 0.498E+00 0.584E+00
DAV: 9 -0.142847403594E+04 0.52075E-01 -0.13560E+00 1072 0.238E+00 0.200E+00
DAV: 10 -0.142847014336E+04 0.38926E-02 -0.33993E-01 984 0.114E+00 0.737E-01
DAV: 11 -0.142847677960E+04 -0.66362E-02 -0.86729E-02 1024 0.509E-01 0.404E-01
DAV: 12 -0.142847778530E+04 -0.10057E-02 -0.12504E-02 1000 0.249E-01 0.231E-01
DAV: 13 -0.142847677102E+04 0.10143E-02 -0.60955E-03 976 0.215E-01 0.110E-01
DAV: 14 -0.142847506597E+04 0.17050E-02 -0.33899E-03 1088 0.158E-01 0.669E-02
DAV: 15 -0.142847453368E+04 0.53229E-03 -0.14677E-03 1040 0.887E-02 0.419E-02
DAV: 16 -0.142847435896E+04 0.17471E-03 -0.25357E-04 1064 0.390E-02 0.255E-02
DAV: 17 -0.142847426865E+04 0.90315E-04 -0.38775E-05 976 0.299E-02 0.123E-02
DAV: 18 -0.142847422920E+04 0.39444E-04 -0.43911E-05 1008 0.279E-02 0.810E-03
DAV: 19 -0.142847421149E+04 0.17713E-04 -0.46628E-05 1056 0.235E-02 0.606E-03
DAV: 20 -0.142847420359E+04 0.79047E-05 -0.20781E-05 824 0.157E-02
1 F= -.14284742E+04 E0= -.14284899E+04 d E =-.142847E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.441E-01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.441E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840228880E+04 0.71923E-01 -0.75877E+00 928 0.466E+00 0.759E-01
DAV: 2 -0.142842071455E+04 -0.18426E-01 -0.27227E-01 1096 0.798E-01 0.516E-01
DAV: 3 -0.142841734058E+04 0.33740E-02 -0.13317E-02 1056 0.213E-01 0.327E-01
DAV: 4 -0.142841596806E+04 0.13725E-02 -0.56366E-03 1032 0.147E-01 0.134E-01
DAV: 5 -0.142841591521E+04 0.52849E-04 -0.15481E-03 1008 0.722E-02 0.570E-02
DAV: 6 -0.142841590967E+04 0.55359E-05 -0.22623E-04 1064 0.270E-02 0.240E-02
DAV: 7 -0.142841590224E+04 0.74331E-05 -0.41332E-05 920 0.135E-02
2 F= -.14284159E+04 E0= -.14284324E+04 d E =0.583013E-01
trial-energy change: 0.058301 1 .order 0.057991 -0.044059 0.160041
step: 0.2143(harm= 0.2159) dis= 0.00179 next Energy= -1428.478922 (dE=-0.472E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142847068597E+04 -0.54776E-01 -0.46902E+00 920 0.366E+00 0.599E-01
DAV: 2 -0.142848185099E+04 -0.11165E-01 -0.17193E-01 1080 0.624E-01 0.404E-01
DAV: 3 -0.142847977208E+04 0.20789E-02 -0.67504E-03 1040 0.168E-01 0.255E-01
DAV: 4 -0.142847894389E+04 0.82819E-03 -0.35060E-03 1016 0.114E-01 0.102E-01
DAV: 5 -0.142847892342E+04 0.20469E-04 -0.91155E-04 1032 0.543E-02 0.440E-02
DAV: 6 -0.142847892123E+04 0.21962E-05 -0.11948E-04 1040 0.195E-02 0.181E-02
DAV: 7 -0.142847891683E+04 0.43989E-05 -0.20355E-05 680 0.100E-02
3 F= -.14284789E+04 E0= -.14284947E+04 d E =-.471324E-02
curvature: -0.11 expect dE=-0.142E-02 dE for cont linesearch -0.109E-07
trial: gam= 0.29638 g(F)= 0.131E-01 g(S)= 0.000E+00 ort = 0.666E-04 (trialstep = 0.843E+00)
search vector abs. value= 0.170E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848099371E+04 -0.20725E-02 -0.12300E+00 912 0.192E+00 0.296E-01
DAV: 2 -0.142848351337E+04 -0.25197E-02 -0.33679E-02 1032 0.289E-01 0.199E-01
DAV: 3 -0.142848314587E+04 0.36750E-03 -0.12825E-03 1048 0.783E-02 0.127E-01
DAV: 4 -0.142848309046E+04 0.55408E-04 -0.10743E-03 1016 0.624E-02 0.486E-02
DAV: 5 -0.142848308508E+04 0.53774E-05 -0.19718E-04 1088 0.297E-02 0.268E-02
DAV: 6 -0.142848308221E+04 0.28724E-05 -0.39585E-05 928 0.132E-02
4 F= -.14284831E+04 E0= -.14284992E+04 d E =-.416538E-02
trial-energy change: -0.004165 1 .order -0.004138 -0.011079 0.002803
step: 0.6727(harm= 0.6727) dis= 0.00358 next Energy= -1428.483338 (dE=-0.442E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848327345E+04 -0.18837E-03 -0.49895E-02 912 0.387E-01 0.576E-02
DAV: 2 -0.142848336771E+04 -0.94261E-04 -0.13113E-03 1032 0.571E-02 0.398E-02
DAV: 3 -0.142848335234E+04 0.15375E-04 -0.51338E-05 1048 0.155E-02 0.254E-02
DAV: 4 -0.142848334921E+04 0.31221E-05 -0.40926E-05 904 0.120E-02
5 F= -.14284833E+04 E0= -.14284995E+04 d E =-.443239E-02
curvature: -0.44 expect dE=-0.691E-02 dE for cont linesearch -0.414E-06
trial: gam= 1.20119 g(F)= 0.159E-01 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.407E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848453058E+04 -0.11782E-02 -0.60074E-01 912 0.131E+00 0.193E-01
DAV: 2 -0.142848577395E+04 -0.12434E-02 -0.16693E-02 1056 0.190E-01 0.111E-01
DAV: 3 -0.142848564144E+04 0.13250E-03 -0.54724E-04 1040 0.476E-02 0.668E-02
DAV: 4 -0.142848563415E+04 0.72909E-05 -0.31504E-04 1040 0.350E-02 0.293E-02
DAV: 5 -0.142848563611E+04 -0.19547E-05 -0.59325E-05 1000 0.159E-02
6 F= -.14284856E+04 E0= -.14285017E+04 d E =-.228689E-02
trial-energy change: -0.002287 1 .order -0.002310 -0.005415 0.000795
step: 0.2948(harm= 0.2948) dis= 0.00230 next Energy= -1428.485710 (dE=-0.236E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848567526E+04 -0.41111E-04 -0.99385E-03 912 0.168E-01 0.251E-02
DAV: 2 -0.142848569178E+04 -0.16523E-04 -0.26603E-04 1056 0.245E-02 0.147E-02
DAV: 3 -0.142848568880E+04 0.29890E-05 -0.11407E-05 544 0.691E-03
7 F= -.14284857E+04 E0= -.14285017E+04 d E =-.233958E-02
curvature: -0.38 expect dE=-0.161E-02 dE for cont linesearch -0.242E-06
trial: gam= 0.28951 g(F)= 0.430E-02 g(S)= 0.000E+00 ort =-0.162E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.762E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848649607E+04 -0.80429E-03 -0.95320E-02 912 0.525E-01 0.709E-02
DAV: 2 -0.142848668854E+04 -0.19247E-03 -0.24286E-03 1056 0.741E-02 0.416E-02
DAV: 3 -0.142848667633E+04 0.12211E-04 -0.74793E-05 1056 0.162E-02 0.247E-02
DAV: 4 -0.142848667375E+04 0.25809E-05 -0.24378E-05 648 0.107E-02
8 F= -.14284867E+04 E0= -.14285027E+04 d E =-.984954E-03
trial-energy change: -0.000985 1 .order -0.000979 -0.001400 -0.000558
step: 0.5481(harm= 0.5481) dis= 0.00141 next Energy= -1428.486853 (dE=-0.116E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848679948E+04 -0.12315E-03 -0.41909E-02 912 0.348E-01 0.495E-02
DAV: 2 -0.142848688242E+04 -0.82943E-04 -0.10573E-03 1056 0.490E-02 0.283E-02
DAV: 3 -0.142848687713E+04 0.52924E-05 -0.30670E-05 760 0.110E-02
9 F= -.14284869E+04 E0= -.14285028E+04 d E =-.118833E-02
curvature: -0.49 expect dE=-0.184E-02 dE for cont linesearch -0.107E-05
trial: gam= 0.82253 g(F)= 0.374E-02 g(S)= 0.000E+00 ort = 0.129E-03 (trialstep = 0.312E+00)
search vector abs. value= 0.911E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848754788E+04 -0.66546E-03 -0.99004E-02 912 0.532E-01 0.732E-02
DAV: 2 -0.142848774270E+04 -0.19483E-03 -0.24625E-03 1032 0.738E-02 0.477E-02
DAV: 3 -0.142848772944E+04 0.13260E-04 -0.71395E-05 1088 0.167E-02 0.300E-02
DAV: 4 -0.142848772661E+04 0.28333E-05 -0.42479E-05 864 0.126E-02
10 F= -.14284877E+04 E0= -.14285037E+04 d E =-.849484E-03
trial-energy change: -0.000849 1 .order -0.000837 -0.001201 -0.000473
step: 0.5149(harm= 0.5149) dis= 0.00142 next Energy= -1428.487868 (dE=-0.991E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848781373E+04 -0.84291E-04 -0.42028E-02 912 0.347E-01 0.484E-02
DAV: 2 -0.142848790021E+04 -0.86472E-04 -0.10728E-03 1032 0.488E-02 0.318E-02
DAV: 3 -0.142848789408E+04 0.61275E-05 -0.28296E-05 768 0.112E-02
11 F= -.14284879E+04 E0= -.14285039E+04 d E =-.101695E-02
curvature: -0.61 expect dE=-0.238E-02 dE for cont linesearch -0.108E-05
trial: gam= 1.06164 g(F)= 0.390E-02 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.222E+00)
search vector abs. value= 0.144E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848840920E+04 -0.50899E-03 -0.88520E-02 912 0.497E-01 0.714E-02
DAV: 2 -0.142848858538E+04 -0.17618E-03 -0.22024E-03 1032 0.689E-02 0.401E-02
DAV: 3 -0.142848857752E+04 0.78586E-05 -0.67364E-05 1016 0.155E-02
12 F= -.14284886E+04 E0= -.14285046E+04 d E =-.683442E-03
trial-energy change: -0.000683 1 .order -0.000672 -0.000898 -0.000446
step: 0.4420(harm= 0.4420) dis= 0.00159 next Energy= -1428.488786 (dE=-0.892E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848865368E+04 -0.68305E-04 -0.85709E-02 912 0.488E-01 0.730E-02
DAV: 2 -0.142848881354E+04 -0.15985E-03 -0.20577E-03 1032 0.666E-02 0.413E-02
DAV: 3 -0.142848880642E+04 0.71151E-05 -0.67819E-05 1016 0.153E-02
13 F= -.14284888E+04 E0= -.14285048E+04 d E =-.912342E-03
curvature: -0.79 expect dE=-0.168E-02 dE for cont linesearch -0.811E-07
trial: gam= 0.56134 g(F)= 0.213E-02 g(S)= 0.000E+00 ort =-0.385E-04 (trialstep = 0.266E+00)
search vector abs. value= 0.663E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848914786E+04 -0.33433E-03 -0.54262E-02 912 0.391E-01 0.551E-02
DAV: 2 -0.142848924347E+04 -0.95612E-04 -0.12511E-03 1048 0.541E-02 0.342E-02
DAV: 3 -0.142848923728E+04 0.61929E-05 -0.37385E-05 848 0.128E-02
14 F= -.14284892E+04 E0= -.14285053E+04 d E =-.430860E-03
trial-energy change: -0.000431 1 .order -0.000424 -0.000561 -0.000287
step: 0.5456(harm= 0.5456) dis= 0.00124 next Energy= -1428.489381 (dE=-0.574E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848927379E+04 -0.30315E-04 -0.59383E-02 912 0.409E-01 0.575E-02
DAV: 2 -0.142848937773E+04 -0.10394E-03 -0.13531E-03 1056 0.558E-02 0.360E-02
DAV: 3 -0.142848937094E+04 0.67871E-05 -0.38544E-05 856 0.127E-02
15 F= -.14284894E+04 E0= -.14285054E+04 d E =-.564519E-03
curvature: -0.86 expect dE=-0.168E-02 dE for cont linesearch -0.977E-06
trial: gam= 0.92791 g(F)= 0.195E-02 g(S)= 0.000E+00 ort =-0.868E-04 (trialstep = 0.285E+00)
search vector abs. value= 0.750E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848966528E+04 -0.28755E-03 -0.68630E-02 912 0.439E-01 0.584E-02
DAV: 2 -0.142848977897E+04 -0.11368E-03 -0.14395E-03 1032 0.565E-02 0.357E-02
DAV: 3 -0.142848977338E+04 0.55816E-05 -0.39087E-05 872 0.118E-02
16 F= -.14284898E+04 E0= -.14285059E+04 d E =-.402443E-03
trial-energy change: -0.000402 1 .order -0.000398 -0.000533 -0.000262
step: 0.5611(harm= 0.5611) dis= 0.00143 next Energy= -1428.489896 (dE=-0.525E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142848980559E+04 -0.26621E-04 -0.64309E-02 896 0.425E-01 0.563E-02
DAV: 2 -0.142848991132E+04 -0.10573E-03 -0.13327E-03 1040 0.544E-02 0.342E-02
DAV: 3 -0.142848990615E+04 0.51657E-05 -0.35698E-05 808 0.116E-02
17 F= -.14284899E+04 E0= -.14285061E+04 d E =-.535209E-03
curvature: -1.13 expect dE=-0.238E-02 dE for cont linesearch -0.286E-07
trial: gam= 0.97261 g(F)= 0.212E-02 g(S)= 0.000E+00 ort = 0.138E-04 (trialstep = 0.276E+00)
search vector abs. value= 0.924E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849025115E+04 -0.33984E-03 -0.76655E-02 896 0.466E-01 0.609E-02
DAV: 2 -0.142849037953E+04 -0.12838E-03 -0.16441E-03 1024 0.607E-02 0.386E-02
DAV: 3 -0.142849037264E+04 0.68972E-05 -0.49088E-05 1008 0.131E-02
18 F= -.14284904E+04 E0= -.14285066E+04 d E =-.466486E-03
trial-energy change: -0.000466 1 .order -0.000458 -0.000588 -0.000327
step: 0.6222(harm= 0.6222) dis= 0.00180 next Energy= -1428.490569 (dE=-0.663E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849039373E+04 -0.14201E-04 -0.12025E-01 896 0.583E-01 0.773E-02
DAV: 2 -0.142849059081E+04 -0.19708E-03 -0.25581E-03 1024 0.759E-02 0.488E-02
DAV: 3 -0.142849057997E+04 0.10838E-04 -0.79115E-05 1088 0.165E-02 0.284E-02
DAV: 4 -0.142849057850E+04 0.14700E-05 -0.27743E-05 736 0.116E-02
19 F= -.14284906E+04 E0= -.14285068E+04 d E =-.672355E-03
curvature: -1.35 expect dE=-0.372E-02 dE for cont linesearch -0.101E-05
trial: gam= 1.37401 g(F)= 0.276E-02 g(S)= 0.000E+00 ort =-0.833E-04 (trialstep = 0.160E+00)
search vector abs. value= 0.200E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849085849E+04 -0.27852E-03 -0.55944E-02 912 0.398E-01 0.513E-02
DAV: 2 -0.142849095511E+04 -0.96621E-04 -0.12017E-03 1032 0.518E-02 0.317E-02
DAV: 3 -0.142849094989E+04 0.52207E-05 -0.30711E-05 792 0.109E-02
20 F= -.14284909E+04 E0= -.14285072E+04 d E =-.371389E-03
trial-energy change: -0.000371 1 .order -0.000363 -0.000422 -0.000303
step: 0.5669(harm= 0.5669) dis= 0.00199 next Energy= -1428.491328 (dE=-0.749E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849069899E+04 0.25612E-03 -0.36091E-01 896 0.101E+00 0.130E-01
DAV: 2 -0.142849130383E+04 -0.60484E-03 -0.76041E-03 1024 0.130E-01 0.816E-02
DAV: 3 -0.142849127136E+04 0.32468E-04 -0.22043E-04 1072 0.272E-02 0.472E-02
DAV: 4 -0.142849127057E+04 0.78937E-06 -0.76451E-05 1024 0.191E-02
21 F= -.14284913E+04 E0= -.14285075E+04 d E =-.692067E-03
curvature: -2.14 expect dE=-0.814E-02 dE for cont linesearch -0.403E-04
ZBRENT: interpolating
opt : 0.4676 next Energy= -1428.491301 (dE=-0.723E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849124194E+04 0.29417E-04 -0.21410E-02 896 0.247E-01 0.287E-02
DAV: 2 -0.142849127824E+04 -0.36294E-04 -0.46251E-04 1024 0.321E-02 0.193E-02
DAV: 3 -0.142849127532E+04 0.29139E-05 -0.11190E-05 536 0.648E-03
22 F= -.14284913E+04 E0= -.14285075E+04 d E =-.696820E-03
curvature: -1.62 expect dE=-0.426E-02 dE for cont linesearch -0.408E-05
trial: gam= 0.84176 g(F)= 0.263E-02 g(S)= 0.000E+00 ort = 0.224E-03 (trialstep = 0.221E+00)
search vector abs. value= 0.172E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849161292E+04 -0.33468E-03 -0.89253E-02 896 0.505E-01 0.626E-02
DAV: 2 -0.142849176821E+04 -0.15529E-03 -0.19648E-03 1024 0.673E-02 0.420E-02
DAV: 3 -0.142849175662E+04 0.11593E-04 -0.52160E-05 1024 0.151E-02 0.258E-02
DAV: 4 -0.142849175539E+04 0.12303E-05 -0.28461E-05 776 0.109E-02
23 F= -.14284918E+04 E0= -.14285080E+04 d E =-.480064E-03
trial-energy change: -0.000480 1 .order -0.000471 -0.000624 -0.000319
step: 0.4532(harm= 0.4532) dis= 0.00162 next Energy= -1428.491914 (dE=-0.638E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849180461E+04 -0.47995E-04 -0.97534E-02 896 0.528E-01 0.686E-02
DAV: 2 -0.142849197025E+04 -0.16563E-03 -0.21149E-03 1024 0.700E-02 0.451E-02
DAV: 3 -0.142849195874E+04 0.11505E-04 -0.58253E-05 1040 0.161E-02 0.276E-02
DAV: 4 -0.142849195856E+04 0.18140E-06 -0.32910E-05 832 0.117E-02
24 F= -.14284920E+04 E0= -.14285082E+04 d E =-.683237E-03
curvature: -1.38 expect dE=-0.254E-02 dE for cont linesearch -0.914E-06
trial: gam= 0.74963 g(F)= 0.184E-02 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.268E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849224206E+04 -0.28331E-03 -0.89122E-02 896 0.504E-01 0.654E-02
DAV: 2 -0.142849239413E+04 -0.15207E-03 -0.19263E-03 1032 0.661E-02 0.425E-02
DAV: 3 -0.142849238345E+04 0.10682E-04 -0.49392E-05 1016 0.145E-02 0.251E-02
DAV: 4 -0.142849238392E+04 -0.46923E-06 -0.28754E-05 768 0.108E-02
25 F= -.14284924E+04 E0= -.14285086E+04 d E =-.425356E-03
trial-energy change: -0.000425 1 .order -0.000397 -0.000514 -0.000281
step: 0.5896(harm= 0.5896) dis= 0.00211 next Energy= -1428.492525 (dE=-0.566E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849239798E+04 -0.14534E-04 -0.12897E-01 896 0.606E-01 0.778E-02
DAV: 2 -0.142849261945E+04 -0.22147E-03 -0.27809E-03 1024 0.793E-02 0.505E-02
DAV: 3 -0.142849260413E+04 0.15327E-04 -0.71444E-05 1080 0.175E-02 0.300E-02
DAV: 4 -0.142849260421E+04 -0.82597E-07 -0.40265E-05 904 0.131E-02
26 F= -.14284926E+04 E0= -.14285089E+04 d E =-.645647E-03
curvature: -1.79 expect dE=-0.351E-02 dE for cont linesearch -0.106E-06
trial: gam= 1.08974 g(F)= 0.197E-02 g(S)= 0.000E+00 ort = 0.263E-04 (trialstep = 0.244E+00)
search vector abs. value= 0.158E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849284719E+04 -0.24306E-03 -0.10079E-01 896 0.534E-01 0.706E-02
DAV: 2 -0.142849302169E+04 -0.17450E-03 -0.22181E-03 1032 0.709E-02 0.449E-02
DAV: 3 -0.142849300899E+04 0.12691E-04 -0.59396E-05 1048 0.155E-02 0.264E-02
DAV: 4 -0.142849300884E+04 0.14991E-06 -0.28432E-05 776 0.111E-02
27 F= -.14284930E+04 E0= -.14285093E+04 d E =-.404637E-03
trial-energy change: -0.000405 1 .order -0.000367 -0.000487 -0.000248
step: 0.4971(harm= 0.4971) dis= 0.00225 next Energy= -1428.493100 (dE=-0.496E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849299901E+04 0.99835E-05 -0.10849E-01 896 0.554E-01 0.728E-02
DAV: 2 -0.142849318735E+04 -0.18834E-03 -0.23788E-03 1024 0.733E-02 0.464E-02
DAV: 3 -0.142849317379E+04 0.13561E-04 -0.62370E-05 1064 0.158E-02 0.273E-02
DAV: 4 -0.142849317355E+04 0.23889E-06 -0.29689E-05 784 0.113E-02
28 F= -.14284932E+04 E0= -.14285095E+04 d E =-.569340E-03
curvature: -1.98 expect dE=-0.405E-02 dE for cont linesearch -0.170E-07
trial: gam= 1.08269 g(F)= 0.205E-02 g(S)= 0.000E+00 ort =-0.117E-04 (trialstep = 0.227E+00)
search vector abs. value= 0.206E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849339285E+04 -0.21907E-03 -0.10443E-01 896 0.542E-01 0.713E-02
DAV: 2 -0.142849357339E+04 -0.18054E-03 -0.22797E-03 1016 0.718E-02 0.467E-02
DAV: 3 -0.142849356067E+04 0.12721E-04 -0.58258E-05 1072 0.162E-02 0.282E-02
DAV: 4 -0.142849356089E+04 -0.22711E-06 -0.33957E-05 840 0.117E-02
29 F= -.14284936E+04 E0= -.14285099E+04 d E =-.387346E-03
trial-energy change: -0.000387 1 .order -0.000353 -0.000462 -0.000245
step: 0.4824(harm= 0.4824) dis= 0.00265 next Energy= -1428.493665 (dE=-0.491E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849351948E+04 0.41186E-04 -0.13297E-01 896 0.611E-01 0.811E-02
DAV: 2 -0.142849374835E+04 -0.22887E-03 -0.29085E-03 1016 0.813E-02 0.531E-02
DAV: 3 -0.142849373214E+04 0.16206E-04 -0.75725E-05 1080 0.184E-02 0.321E-02
DAV: 4 -0.142849373229E+04 -0.14505E-06 -0.43986E-05 920 0.134E-02
30 F= -.14284937E+04 E0= -.14285100E+04 d E =-.558739E-03
curvature: -2.44 expect dE=-0.450E-02 dE for cont linesearch -0.704E-07
trial: gam= 0.88433 g(F)= 0.184E-02 g(S)= 0.000E+00 ort =-0.244E-04 (trialstep = 0.278E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849392695E+04 -0.19481E-03 -0.13619E-01 896 0.616E-01 0.815E-02
DAV: 2 -0.142849415608E+04 -0.22913E-03 -0.29029E-03 1024 0.809E-02 0.520E-02
DAV: 3 -0.142849414049E+04 0.15592E-04 -0.72247E-05 1080 0.176E-02 0.307E-02
DAV: 4 -0.142849414122E+04 -0.72802E-06 -0.36701E-05 872 0.125E-02
31 F= -.14284941E+04 E0= -.14285104E+04 d E =-.408934E-03
trial-energy change: -0.000409 1 .order -0.000368 -0.000506 -0.000231
step: 0.3829(harm= 0.5108) dis= 0.00211 next Energy= -1428.494187 (dE=-0.455E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849419338E+04 -0.52883E-04 -0.19565E-02 896 0.233E-01 0.325E-02
DAV: 2 -0.142849422701E+04 -0.33635E-04 -0.42191E-04 1032 0.310E-02 0.201E-02
DAV: 3 -0.142849422488E+04 0.21257E-05 -0.91828E-06 536 0.695E-03
32 F= -.14284942E+04 E0= -.14285105E+04 d E =-.492597E-03
curvature: -1.75 expect dE=-0.163E-02 dE for cont linesearch -0.396E-04
ZBRENT: increasing intervall
opt : 0.5931 next Energy= -1428.494317 (dE=-0.585E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849415871E+04 0.68296E-04 -0.77342E-02 896 0.464E-01 0.618E-02
DAV: 2 -0.142849428425E+04 -0.12554E-03 -0.16068E-03 1024 0.600E-02 0.396E-02
DAV: 3 -0.142849427573E+04 0.85190E-05 -0.40613E-05 984 0.128E-02
33 F= -.14284943E+04 E0= -.14285105E+04 d E =-.543445E-03
curvature: -4.10 expect dE=-0.781E-02 dE for cont linesearch -0.552E-05
trial: gam= 1.15210 g(F)= 0.190E-02 g(S)= 0.000E+00 ort =-0.155E-03 (trialstep = 0.241E+00)
search vector abs. value= 0.253E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849438270E+04 -0.98446E-04 -0.14513E-01 896 0.634E-01 0.829E-02
DAV: 2 -0.142849460851E+04 -0.22582E-03 -0.29061E-03 1000 0.802E-02 0.540E-02
DAV: 3 -0.142849459290E+04 0.15618E-04 -0.75070E-05 1088 0.171E-02 0.305E-02
DAV: 4 -0.142849459356E+04 -0.66926E-06 -0.34625E-05 856 0.119E-02
34 F= -.14284946E+04 E0= -.14285108E+04 d E =-.317833E-03
trial-energy change: -0.000318 1 .order -0.000286 -0.000416 -0.000156
step: 0.3852(harm= 0.3852) dis= 0.00264 next Energy= -1428.494608 (dE=-0.332E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849460042E+04 -0.75236E-05 -0.52553E-02 896 0.381E-01 0.491E-02
DAV: 2 -0.142849468873E+04 -0.88314E-04 -0.10932E-03 1000 0.491E-02 0.318E-02
DAV: 3 -0.142849468273E+04 0.60011E-05 -0.23133E-05 792 0.105E-02
35 F= -.14284947E+04 E0= -.14285109E+04 d E =-.407000E-03
curvature: -2.83 expect dE=-0.385E-02 dE for cont linesearch -0.151E-04
ZBRENT: increasing intervall
opt : 0.6735 next Energy= -1428.494708 (dE=-0.433E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849432681E+04 0.36193E-03 -0.20761E-01 896 0.758E-01 0.977E-02
DAV: 2 -0.142849465475E+04 -0.32794E-03 -0.41830E-03 1000 0.961E-02 0.638E-02
DAV: 3 -0.142849463168E+04 0.23066E-04 -0.10446E-04 1096 0.204E-02 0.363E-02
DAV: 4 -0.142849463194E+04 -0.25700E-06 -0.50013E-05 976 0.143E-02
36 F= -.14284946E+04 E0= -.14285110E+04 d E =-.356209E-03
curvature: -4.82 expect dE=-0.162E-01 dE for cont linesearch -0.186E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4633 next Energy= -1428.494697 (dE=-0.421E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849453967E+04 0.92015E-04 -0.11057E-01 896 0.554E-01 0.682E-02
DAV: 2 -0.142849471503E+04 -0.17536E-03 -0.22638E-03 984 0.707E-02 0.458E-02
DAV: 3 -0.142849470055E+04 0.14489E-04 -0.55759E-05 1024 0.147E-02 0.261E-02
DAV: 4 -0.142849469950E+04 0.10423E-05 -0.26089E-05 720 0.105E-02
37 F= -.14284947E+04 E0= -.14285110E+04 d E =-.423771E-03
curvature: -0.37 expect dE=-0.642E-03 dE for cont linesearch -0.811E-06
trial: gam= 0.63668 g(F)= 0.173E-02 g(S)= 0.000E+00 ort = 0.235E-03 (trialstep = 0.286E+00)
search vector abs. value= 0.123E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849491084E+04 -0.21030E-03 -0.10472E-01 896 0.542E-01 0.675E-02
DAV: 2 -0.142849508869E+04 -0.17785E-03 -0.22578E-03 1016 0.708E-02 0.447E-02
DAV: 3 -0.142849507457E+04 0.14122E-04 -0.56514E-05 1024 0.144E-02 0.259E-02
DAV: 4 -0.142849507310E+04 0.14720E-05 -0.24788E-05 656 0.103E-02
38 F= -.14284951E+04 E0= -.14285114E+04 d E =-.373596E-03
trial-energy change: -0.000374 1 .order -0.000375 -0.000536 -0.000214
step: 0.4757(harm= 0.4757) dis= 0.00229 next Energy= -1428.495146 (dE=-0.446E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849510457E+04 -0.29998E-04 -0.46742E-02 896 0.361E-01 0.470E-02
DAV: 2 -0.142849518576E+04 -0.81192E-04 -0.10144E-03 1024 0.475E-02 0.301E-02
DAV: 3 -0.142849518020E+04 0.55594E-05 -0.23176E-05 768 0.997E-03
39 F= -.14284952E+04 E0= -.14285115E+04 d E =-.480699E-03
curvature: -1.56 expect dE=-0.215E-02 dE for cont linesearch -0.105E-04
ZBRENT: increasing intervall
opt : 0.8561 next Energy= -1428.495113 (dE=-0.414E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849477245E+04 0.41331E-03 -0.18512E-01 896 0.719E-01 0.933E-02
DAV: 2 -0.142849507922E+04 -0.30676E-03 -0.39097E-03 1024 0.932E-02 0.606E-02
DAV: 3 -0.142849505776E+04 0.21454E-04 -0.10386E-04 1088 0.196E-02 0.346E-02
DAV: 4 -0.142849505753E+04 0.23555E-06 -0.46141E-05 952 0.137E-02
40 F= -.14284951E+04 E0= -.14285113E+04 d E =-.358023E-03
curvature: 9.93 expect dE= 0.529E-01 dE for cont linesearch 0.101E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5536 next Energy= -1428.495191 (dE=-0.492E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849501110E+04 0.46663E-04 -0.11733E-01 896 0.573E-01 0.710E-02
DAV: 2 -0.142849520871E+04 -0.19761E-03 -0.25251E-03 1000 0.749E-02 0.474E-02
DAV: 3 -0.142849519286E+04 0.15846E-04 -0.64884E-05 1072 0.153E-02 0.273E-02
DAV: 4 -0.142849519119E+04 0.16680E-05 -0.26523E-05 696 0.107E-02
41 F= -.14284952E+04 E0= -.14285115E+04 d E =-.491691E-03
curvature: -0.11 expect dE=-0.213E-03 dE for cont linesearch -0.202E-06
trial: gam= 1.16338 g(F)= 0.193E-02 g(S)= 0.000E+00 ort = 0.150E-03 (trialstep = 0.220E+00)
search vector abs. value= 0.189E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849538307E+04 -0.19021E-03 -0.96612E-02 896 0.520E-01 0.641E-02
DAV: 2 -0.142849554849E+04 -0.16541E-03 -0.20775E-03 984 0.678E-02 0.436E-02
DAV: 3 -0.142849553555E+04 0.12935E-04 -0.49477E-05 968 0.144E-02 0.263E-02
DAV: 4 -0.142849553462E+04 0.92694E-06 -0.27936E-05 768 0.110E-02
42 F= -.14284955E+04 E0= -.14285118E+04 d E =-.343430E-03
trial-energy change: -0.000343 1 .order -0.000346 -0.000463 -0.000230
step: 0.4379(harm= 0.4379) dis= 0.00266 next Energy= -1428.495651 (dE=-0.460E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849554587E+04 -0.10324E-04 -0.94353E-02 896 0.514E-01 0.663E-02
DAV: 2 -0.142849571021E+04 -0.16433E-03 -0.20449E-03 1000 0.676E-02 0.437E-02
DAV: 3 -0.142849569908E+04 0.11134E-04 -0.49269E-05 984 0.147E-02 0.265E-02
DAV: 4 -0.142849569937E+04 -0.29653E-06 -0.28298E-05 776 0.110E-02
43 F= -.14284957E+04 E0= -.14285120E+04 d E =-.508178E-03
curvature: -1.97 expect dE=-0.322E-02 dE for cont linesearch -0.633E-05
trial: gam= 0.67940 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.246E-03 (trialstep = 0.264E+00)
search vector abs. value= 0.107E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142849595542E+04 -0.25634E-03 -0.80260E-02 896 0.474E-01 0.621E-02
DAV: 2 -0.142849609272E+04 -0.13731E-03 -0.17625E-03 1040 0.633E-02 0.400E-02
DAV: 3 -0.142849608262E+04 0.10101E-04 -0.47151E-05 992 0.138E-02 0.238E-02
DAV: 4 -0.142849608285E+04 -0.22322E-06 -0.23836E-05 680 0.101E-02
44 F= -.14284961E+04 E0= -.14285124E+04 d E =-.383475E-03
trial-energy change: -0.000383 1 .order -0.000361 -0.000475 -0.000248
step: 0.5531(harm= 0.5531) dis= 0.00246 next Energy= -1428.496197 (dE=-0.497E-03)
reached required accuracy - stopping structural energy minimisation