./Stage_1/0.005_-e1 VASP.out output for 746: MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
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 0.393047287325E+04 0.39305E+04 -0.29033E+05 896 0.111E+03
DAV: 2 -0.105967831660E+04 -0.49902E+04 -0.48056E+04 1136 0.298E+02
DAV: 3 -0.152792440045E+04 -0.46825E+03 -0.46315E+03 1032 0.966E+01
DAV: 4 -0.153984149468E+04 -0.11917E+02 -0.11861E+02 1088 0.165E+01
DAV: 5 -0.154024430186E+04 -0.40281E+00 -0.40223E+00 1120 0.283E+00 0.630E+01
DAV: 6 -0.144849099129E+04 0.91753E+02 -0.17435E+02 1008 0.197E+01 0.343E+01
DAV: 7 -0.143022077819E+04 0.18270E+02 -0.49427E+01 1064 0.115E+01 0.160E+01
DAV: 8 -0.142844504500E+04 0.17757E+01 -0.10501E+01 1048 0.497E+00 0.587E+00
DAV: 9 -0.142839382500E+04 0.51220E-01 -0.13452E+00 1056 0.238E+00 0.199E+00
DAV: 10 -0.142839019282E+04 0.36322E-02 -0.34649E-01 992 0.114E+00 0.741E-01
DAV: 11 -0.142839671445E+04 -0.65216E-02 -0.87401E-02 1016 0.512E-01 0.407E-01
DAV: 12 -0.142839782622E+04 -0.11118E-02 -0.12636E-02 1000 0.250E-01 0.233E-01
DAV: 13 -0.142839701810E+04 0.80813E-03 -0.62608E-03 976 0.214E-01 0.111E-01
DAV: 14 -0.142839537802E+04 0.16401E-02 -0.33258E-03 1072 0.155E-01 0.680E-02
DAV: 15 -0.142839482695E+04 0.55107E-03 -0.14163E-03 1056 0.874E-02 0.420E-02
DAV: 16 -0.142839463973E+04 0.18722E-03 -0.24554E-04 1064 0.396E-02 0.255E-02
DAV: 17 -0.142839455283E+04 0.86896E-04 -0.37835E-05 1016 0.288E-02 0.130E-02
DAV: 18 -0.142839451066E+04 0.42175E-04 -0.31966E-05 968 0.282E-02 0.790E-03
DAV: 19 -0.142839449220E+04 0.18464E-04 -0.48568E-05 1104 0.242E-02 0.622E-03
DAV: 20 -0.142839448540E+04 0.67918E-05 -0.27788E-05 880 0.149E-02
1 F= -.14283945E+04 E0= -.14284105E+04 d E =-.142839E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.133E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.133E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142820846173E+04 0.18603E+00 -0.22291E+01 920 0.786E+00 0.141E+00
DAV: 2 -0.142826669397E+04 -0.58232E-01 -0.85112E-01 1080 0.132E+00 0.849E-01
DAV: 3 -0.142825642994E+04 0.10264E-01 -0.24034E-02 1040 0.300E-01 0.532E-01
DAV: 4 -0.142825363765E+04 0.27923E-02 -0.16203E-02 1024 0.234E-01 0.193E-01
DAV: 5 -0.142825360753E+04 0.30123E-04 -0.29719E-03 1056 0.107E-01 0.939E-02
DAV: 6 -0.142825358559E+04 0.21938E-04 -0.66176E-04 1032 0.489E-02 0.422E-02
DAV: 7 -0.142825355506E+04 0.30527E-04 -0.11196E-04 1024 0.216E-02 0.228E-02
DAV: 8 -0.142825354691E+04 0.81543E-05 -0.35059E-05 856 0.111E-02
2 F= -.14282535E+04 E0= -.14282698E+04 d E =0.140938E+00
trial-energy change: 0.140938 1 .order 0.136361 -0.133498 0.406221
step: 0.2381(harm= 0.2473) dis= 0.00303 next Energy= -1428.410318 (dE=-0.158E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142838516832E+04 -0.13161E+00 -0.12955E+01 912 0.599E+00 0.107E+00
DAV: 2 -0.142841759342E+04 -0.32425E-01 -0.47182E-01 1080 0.991E-01 0.635E-01
DAV: 3 -0.142841176082E+04 0.58326E-02 -0.14052E-02 1040 0.229E-01 0.383E-01
DAV: 4 -0.142841032252E+04 0.14383E-02 -0.83515E-03 1024 0.170E-01 0.138E-01
DAV: 5 -0.142841030771E+04 0.14813E-04 -0.15872E-03 1064 0.784E-02 0.677E-02
DAV: 6 -0.142841030233E+04 0.53741E-05 -0.33430E-04 1024 0.347E-02 0.307E-02
DAV: 7 -0.142841028764E+04 0.14699E-04 -0.59249E-05 1016 0.154E-02 0.163E-02
DAV: 8 -0.142841028537E+04 0.22641E-05 -0.17426E-05 672 0.828E-03
3 F= -.14284103E+04 E0= -.14284263E+04 d E =-.158000E-01
curvature: -0.12 expect dE=-0.785E-02 dE for cont linesearch -0.316E-07
trial: gam= 0.47426 g(F)= 0.635E-01 g(S)= 0.000E+00 ort = 0.185E-03 (trialstep = 0.848E+00)
search vector abs. value= 0.937E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842223777E+04 -0.11950E-01 -0.50052E+00 896 0.383E+00 0.642E-01
DAV: 2 -0.142843057795E+04 -0.83402E-02 -0.13404E-01 1040 0.576E-01 0.446E-01
DAV: 3 -0.142842855074E+04 0.20272E-02 -0.59884E-03 1040 0.167E-01 0.279E-01
DAV: 4 -0.142842825031E+04 0.30042E-03 -0.50677E-03 1016 0.121E-01 0.102E-01
DAV: 5 -0.142842820215E+04 0.48162E-04 -0.52238E-04 1136 0.516E-02 0.482E-02
DAV: 6 -0.142842819323E+04 0.89204E-05 -0.17731E-04 1040 0.257E-02 0.237E-02
DAV: 7 -0.142842818625E+04 0.69837E-05 -0.31430E-05 824 0.133E-02
4 F= -.14284282E+04 E0= -.14284447E+04 d E =-.179009E-01
trial-energy change: -0.017901 1 .order -0.018067 -0.053897 0.017763
step: 0.6353(harm= 0.6375) dis= 0.00656 next Energy= -1428.430414 (dE=-0.201E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843000606E+04 -0.18128E-02 -0.31338E-01 912 0.960E-01 0.159E-01
DAV: 2 -0.142843055100E+04 -0.54494E-03 -0.83312E-03 1040 0.144E-01 0.111E-01
DAV: 3 -0.142843042864E+04 0.12236E-03 -0.36377E-04 1040 0.413E-02 0.699E-02
DAV: 4 -0.142843041503E+04 0.13618E-04 -0.32276E-04 1008 0.305E-02 0.252E-02
DAV: 5 -0.142843041337E+04 0.16557E-05 -0.30737E-05 752 0.129E-02
5 F= -.14284304E+04 E0= -.14284469E+04 d E =-.201280E-01
curvature: -0.47 expect dE=-0.224E-01 dE for cont linesearch -0.426E-06
trial: gam= 0.75026 g(F)= 0.476E-01 g(S)= 0.000E+00 ort = 0.292E-03 (trialstep = 0.748E+00)
search vector abs. value= 0.101E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840510500E+04 0.25310E-01 -0.58499E+00 896 0.411E+00 0.648E-01
DAV: 2 -0.142841557995E+04 -0.10475E-01 -0.16732E-01 1064 0.607E-01 0.386E-01
DAV: 3 -0.142841368841E+04 0.18915E-02 -0.58058E-03 1056 0.153E-01 0.235E-01
DAV: 4 -0.142841339982E+04 0.28860E-03 -0.33103E-03 1032 0.106E-01 0.902E-02
DAV: 5 -0.142841341343E+04 -0.13615E-04 -0.58365E-04 1072 0.500E-02 0.380E-02
DAV: 6 -0.142841340235E+04 0.11083E-04 -0.82895E-05 1016 0.185E-02 0.178E-02
DAV: 7 -0.142841339315E+04 0.91961E-05 -0.17512E-05 704 0.115E-02
6 F= -.14284134E+04 E0= -.14284290E+04 d E =0.170202E-01
trial-energy change: 0.017020 1 .order 0.016721 -0.035816 0.069259
step: 0.2522(harm= 0.2550) dis= 0.00240 next Energy= -1428.436438 (dE=-0.602E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843271365E+04 -0.19311E-01 -0.25711E+00 896 0.273E+00 0.426E-01
DAV: 2 -0.142843733160E+04 -0.46180E-02 -0.72121E-02 1072 0.400E-01 0.254E-01
DAV: 3 -0.142843653585E+04 0.79575E-03 -0.25041E-03 1048 0.995E-02 0.153E-01
DAV: 4 -0.142843643166E+04 0.10419E-03 -0.14207E-03 1048 0.681E-02 0.578E-02
DAV: 5 -0.142843643891E+04 -0.72527E-05 -0.22361E-04 1040 0.302E-02 0.242E-02
DAV: 6 -0.142843643799E+04 0.91673E-06 -0.30226E-05 784 0.107E-02
7 F= -.14284364E+04 E0= -.14284524E+04 d E =-.602462E-02
curvature: -0.27 expect dE=-0.232E-02 dE for cont linesearch -0.173E-06
trial: gam= 0.18149 g(F)= 0.863E-02 g(S)= 0.000E+00 ort = 0.255E-03 (trialstep = 0.649E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843691271E+04 -0.47380E-03 -0.56641E-01 896 0.130E+00 0.178E-01
DAV: 2 -0.142843812129E+04 -0.12086E-02 -0.15824E-02 1072 0.191E-01 0.115E-01
DAV: 3 -0.142843799860E+04 0.12269E-03 -0.58916E-04 1064 0.451E-02 0.695E-02
DAV: 4 -0.142843796021E+04 0.38391E-04 -0.23445E-04 1024 0.308E-02 0.240E-02
DAV: 5 -0.142843795752E+04 0.26902E-05 -0.44320E-05 880 0.144E-02
8 F= -.14284380E+04 E0= -.14284541E+04 d E =-.151952E-02
trial-energy change: -0.001520 1 .order -0.001514 -0.005630 0.002602
step: 0.4439(harm= 0.4439) dis= 0.00162 next Energy= -1428.438364 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843826751E+04 -0.30730E-03 -0.56507E-02 912 0.409E-01 0.558E-02
DAV: 2 -0.142843838021E+04 -0.11270E-03 -0.15532E-03 1072 0.604E-02 0.366E-02
DAV: 3 -0.142843836746E+04 0.12747E-04 -0.63286E-05 1040 0.144E-02 0.219E-02
DAV: 4 -0.142843836354E+04 0.39191E-05 -0.20970E-05 648 0.954E-03
9 F= -.14284384E+04 E0= -.14284545E+04 d E =-.192555E-02
curvature: -0.31 expect dE=-0.191E-02 dE for cont linesearch -0.621E-07
trial: gam= 0.71837 g(F)= 0.620E-02 g(S)= 0.000E+00 ort = 0.493E-04 (trialstep = 0.586E+00)
search vector abs. value= 0.125E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843881478E+04 -0.44732E-03 -0.49456E-01 896 0.121E+00 0.160E-01
DAV: 2 -0.142843974360E+04 -0.92882E-03 -0.12043E-02 1056 0.164E-01 0.105E-01
DAV: 3 -0.142843966349E+04 0.80116E-04 -0.42477E-04 1064 0.394E-02 0.650E-02
DAV: 4 -0.142843964024E+04 0.23243E-04 -0.16809E-04 1016 0.263E-02 0.234E-02
DAV: 5 -0.142843963963E+04 0.61483E-06 -0.35879E-05 808 0.128E-02
10 F= -.14284396E+04 E0= -.14284558E+04 d E =-.127609E-02
trial-energy change: -0.001276 1 .order -0.001289 -0.003658 0.001080
step: 0.4526(harm= 0.4526) dis= 0.00161 next Energy= -1428.439776 (dE=-0.141E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843972348E+04 -0.83237E-04 -0.25714E-02 896 0.275E-01 0.360E-02
DAV: 2 -0.142843976784E+04 -0.44357E-04 -0.61432E-04 1056 0.374E-02 0.244E-02
DAV: 3 -0.142843976295E+04 0.48910E-05 -0.21999E-05 648 0.925E-03
11 F= -.14284398E+04 E0= -.14284559E+04 d E =-.139940E-02
curvature: -0.45 expect dE=-0.227E-02 dE for cont linesearch -0.116E-06
trial: gam= 0.81686 g(F)= 0.501E-02 g(S)= 0.000E+00 ort =-0.565E-04 (trialstep = 0.527E+00)
search vector abs. value= 0.133E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843960911E+04 0.15872E-03 -0.48627E-01 896 0.118E+00 0.159E-01
DAV: 2 -0.142844064866E+04 -0.10395E-02 -0.12730E-02 1032 0.167E-01 0.933E-02
DAV: 3 -0.142844059138E+04 0.57272E-04 -0.39853E-04 1064 0.370E-02 0.568E-02
DAV: 4 -0.142844058232E+04 0.90661E-05 -0.12912E-04 1024 0.236E-02 0.209E-02
DAV: 5 -0.142844058335E+04 -0.10339E-05 -0.30951E-05 816 0.119E-02
12 F= -.14284406E+04 E0= -.14284568E+04 d E =-.820404E-03
trial-energy change: -0.000820 1 .order -0.000828 -0.002619 0.000964
step: 0.3853(harm= 0.3853) dis= 0.00153 next Energy= -1428.440720 (dE=-0.957E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844064318E+04 -0.60859E-04 -0.35176E-02 896 0.319E-01 0.420E-02
DAV: 2 -0.142844071499E+04 -0.71813E-04 -0.91309E-04 1032 0.450E-02 0.259E-02
DAV: 3 -0.142844071014E+04 0.48498E-05 -0.29289E-05 768 0.102E-02
13 F= -.14284407E+04 E0= -.14284570E+04 d E =-.947192E-03
curvature: -0.51 expect dE=-0.143E-02 dE for cont linesearch -0.177E-08
trial: gam= 0.55229 g(F)= 0.278E-02 g(S)= 0.000E+00 ort =-0.675E-05 (trialstep = 0.499E+00)
search vector abs. value= 0.682E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844098140E+04 -0.26641E-03 -0.22633E-01 896 0.797E-01 0.103E-01
DAV: 2 -0.142844143793E+04 -0.45653E-03 -0.55669E-03 1056 0.111E-01 0.617E-02
DAV: 3 -0.142844140977E+04 0.28160E-04 -0.15300E-04 1072 0.235E-02 0.375E-02
DAV: 4 -0.142844140476E+04 0.50087E-05 -0.65785E-05 1000 0.162E-02
14 F= -.14284414E+04 E0= -.14284577E+04 d E =-.694623E-03
trial-energy change: -0.000695 1 .order -0.000666 -0.001385 0.000053
step: 0.4804(harm= 0.4804) dis= 0.00105 next Energy= -1428.441377 (dE=-0.667E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844140314E+04 0.66283E-05 -0.30874E-04 944 0.302E-02 0.520E-03
DAV: 2 -0.142844140363E+04 -0.48618E-06 -0.10160E-05 560 0.548E-03
15 F= -.14284414E+04 E0= -.14284577E+04 d E =-.693490E-03
curvature: -0.59 expect dE=-0.113E-02 dE for cont linesearch -0.143E-05
trial: gam= 0.64432 g(F)= 0.192E-02 g(S)= 0.000E+00 ort = 0.128E-03 (trialstep = 0.495E+00)
search vector abs. value= 0.491E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844167013E+04 -0.26699E-03 -0.16372E-01 896 0.673E-01 0.867E-02
DAV: 2 -0.142844198961E+04 -0.31948E-03 -0.39082E-03 1032 0.911E-02 0.523E-02
DAV: 3 -0.142844197301E+04 0.16604E-04 -0.10460E-04 1072 0.187E-02 0.311E-02
DAV: 4 -0.142844197126E+04 0.17468E-05 -0.36539E-05 848 0.130E-02
16 F= -.14284420E+04 E0= -.14284583E+04 d E =-.567631E-03
trial-energy change: -0.000568 1 .order -0.000545 -0.000990 -0.000100
step: 0.5505(harm= 0.5505) dis= 0.00104 next Energy= -1428.441954 (dE=-0.550E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844197903E+04 -0.60269E-05 -0.20763E-03 912 0.755E-02 0.127E-02
DAV: 2 -0.142844198248E+04 -0.34506E-05 -0.47996E-05 792 0.107E-02
17 F= -.14284420E+04 E0= -.14284583E+04 d E =-.578856E-03
curvature: -0.68 expect dE=-0.170E-02 dE for cont linesearch -0.972E-06
trial: gam= 1.33735 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.840E-04 (trialstep = 0.216E+00)
search vector abs. value= 0.115E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844230721E+04 -0.32817E-03 -0.70998E-02 896 0.444E-01 0.581E-02
DAV: 2 -0.142844244386E+04 -0.13665E-03 -0.16725E-03 1024 0.594E-02 0.352E-02
DAV: 3 -0.142844243780E+04 0.60545E-05 -0.41295E-05 904 0.120E-02
18 F= -.14284424E+04 E0= -.14284588E+04 d E =-.455318E-03
trial-energy change: -0.000455 1 .order -0.000447 -0.000566 -0.000328
step: 0.5128(harm= 0.5128) dis= 0.00145 next Energy= -1428.442655 (dE=-0.672E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844244240E+04 0.14560E-05 -0.13336E-01 896 0.607E-01 0.803E-02
DAV: 2 -0.142844268753E+04 -0.24513E-03 -0.30466E-03 1024 0.805E-02 0.482E-02
DAV: 3 -0.142844267737E+04 0.10162E-04 -0.84700E-05 1080 0.167E-02 0.283E-02
DAV: 4 -0.142844267793E+04 -0.55568E-06 -0.28789E-05 768 0.123E-02
19 F= -.14284427E+04 E0= -.14284590E+04 d E =-.695444E-03
curvature: -1.13 expect dE=-0.243E-02 dE for cont linesearch -0.803E-06
trial: gam= 0.92356 g(F)= 0.215E-02 g(S)= 0.000E+00 ort =-0.906E-04 (trialstep = 0.268E+00)
search vector abs. value= 0.118E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844289760E+04 -0.22023E-03 -0.11086E-01 896 0.554E-01 0.725E-02
DAV: 2 -0.142844310768E+04 -0.21008E-03 -0.26022E-03 1008 0.751E-02 0.438E-02
DAV: 3 -0.142844309738E+04 0.10299E-04 -0.69713E-05 1040 0.158E-02 0.261E-02
DAV: 4 -0.142844309814E+04 -0.76178E-06 -0.26190E-05 712 0.109E-02
20 F= -.14284431E+04 E0= -.14284594E+04 d E =-.420215E-03
trial-energy change: -0.000420 1 .order -0.000386 -0.000556 -0.000217
step: 0.4398(harm= 0.4398) dis= 0.00140 next Energy= -1428.443133 (dE=-0.455E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844310634E+04 -0.89613E-05 -0.45253E-02 896 0.354E-01 0.473E-02
DAV: 2 -0.142844319133E+04 -0.84988E-04 -0.10595E-03 1024 0.480E-02 0.283E-02
DAV: 3 -0.142844318722E+04 0.41132E-05 -0.26363E-05 760 0.102E-02
21 F= -.14284432E+04 E0= -.14284594E+04 d E =-.509289E-03
curvature: -1.25 expect dE=-0.205E-02 dE for cont linesearch -0.148E-05
trial: gam= 0.67697 g(F)= 0.164E-02 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.303E+00)
search vector abs. value= 0.721E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844343561E+04 -0.24428E-03 -0.80355E-02 896 0.474E-01 0.617E-02
DAV: 2 -0.142844357905E+04 -0.14345E-03 -0.17844E-03 1024 0.626E-02 0.393E-02
DAV: 3 -0.142844357072E+04 0.83286E-05 -0.49245E-05 992 0.134E-02
22 F= -.14284436E+04 E0= -.14284598E+04 d E =-.383506E-03
trial-energy change: -0.000384 1 .order -0.000379 -0.000520 -0.000238
step: 0.5596(harm= 0.5596) dis= 0.00124 next Energy= -1428.443667 (dE=-0.480E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844358468E+04 -0.56257E-05 -0.57575E-02 896 0.401E-01 0.540E-02
DAV: 2 -0.142844368262E+04 -0.97946E-04 -0.12432E-03 1024 0.524E-02 0.342E-02
DAV: 3 -0.142844367719E+04 0.54305E-05 -0.36301E-05 888 0.115E-02
23 F= -.14284437E+04 E0= -.14284600E+04 d E =-.489976E-03
curvature: -1.18 expect dE=-0.186E-02 dE for cont linesearch -0.111E-06
trial: gam= 1.00770 g(F)= 0.158E-02 g(S)= 0.000E+00 ort = 0.261E-04 (trialstep = 0.285E+00)
search vector abs. value= 0.895E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844388600E+04 -0.20338E-03 -0.86271E-02 896 0.490E-01 0.638E-02
DAV: 2 -0.142844403557E+04 -0.14957E-03 -0.18880E-03 1048 0.639E-02 0.405E-02
DAV: 3 -0.142844402625E+04 0.93255E-05 -0.45236E-05 1000 0.129E-02
24 F= -.14284440E+04 E0= -.14284603E+04 d E =-.349053E-03
trial-energy change: -0.000349 1 .order -0.000345 -0.000458 -0.000231
step: 0.5760(harm= 0.5760) dis= 0.00153 next Energy= -1428.444140 (dE=-0.462E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844400175E+04 0.33822E-04 -0.89412E-02 896 0.499E-01 0.659E-02
DAV: 2 -0.142844415238E+04 -0.15062E-03 -0.19226E-03 1048 0.647E-02 0.415E-02
DAV: 3 -0.142844414302E+04 0.93548E-05 -0.48283E-05 1016 0.132E-02
25 F= -.14284441E+04 E0= -.14284605E+04 d E =-.465827E-03
curvature: -1.61 expect dE=-0.255E-02 dE for cont linesearch -0.569E-07
trial: gam= 1.00496 g(F)= 0.159E-02 g(S)= 0.000E+00 ort =-0.178E-04 (trialstep = 0.290E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844431474E+04 -0.16237E-03 -0.10385E-01 896 0.536E-01 0.698E-02
DAV: 2 -0.142844449244E+04 -0.17770E-03 -0.22643E-03 1008 0.706E-02 0.457E-02
DAV: 3 -0.142844448029E+04 0.12151E-04 -0.60572E-05 1056 0.150E-02 0.269E-02
DAV: 4 -0.142844448027E+04 0.20547E-07 -0.29405E-05 792 0.111E-02
26 F= -.14284445E+04 E0= -.14284608E+04 d E =-.337251E-03
trial-energy change: -0.000337 1 .order -0.000313 -0.000455 -0.000171
step: 0.4644(harm= 0.4644) dis= 0.00157 next Energy= -1428.444508 (dE=-0.365E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844449556E+04 -0.15265E-04 -0.37995E-02 896 0.324E-01 0.416E-02
DAV: 2 -0.142844456552E+04 -0.69964E-04 -0.86420E-04 1008 0.435E-02 0.272E-02
DAV: 3 -0.142844456053E+04 0.49928E-05 -0.18350E-05 744 0.913E-03
27 F= -.14284446E+04 E0= -.14284609E+04 d E =-.417507E-03
curvature: -1.57 expect dE=-0.205E-02 dE for cont linesearch -0.761E-05
trial: gam= 0.65709 g(F)= 0.131E-02 g(S)= 0.000E+00 ort = 0.227E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.618E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844477051E+04 -0.20499E-03 -0.75451E-02 896 0.459E-01 0.593E-02
DAV: 2 -0.142844490520E+04 -0.13469E-03 -0.16969E-03 1056 0.610E-02 0.390E-02
DAV: 3 -0.142844489496E+04 0.10245E-04 -0.42543E-05 968 0.128E-02 0.230E-02
DAV: 4 -0.142844489447E+04 0.48584E-06 -0.20818E-05 656 0.961E-03
28 F= -.14284449E+04 E0= -.14284612E+04 d E =-.333945E-03
trial-energy change: -0.000334 1 .order -0.000323 -0.000474 -0.000173
step: 0.5115(harm= 0.5115) dis= 0.00134 next Energy= -1428.444933 (dE=-0.373E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844491799E+04 -0.23033E-04 -0.25163E-02 896 0.264E-01 0.341E-02
DAV: 2 -0.142844496567E+04 -0.47680E-04 -0.58527E-04 1056 0.357E-02 0.222E-02
DAV: 3 -0.142844496195E+04 0.37250E-05 -0.11650E-05 608 0.754E-03
29 F= -.14284450E+04 E0= -.14284612E+04 d E =-.401419E-03
curvature: -1.08 expect dE=-0.124E-02 dE for cont linesearch -0.417E-05
trial: gam= 0.92964 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.331E+00)
search vector abs. value= 0.677E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844511531E+04 -0.14964E-03 -0.86524E-02 896 0.490E-01 0.623E-02
DAV: 2 -0.142844527126E+04 -0.15594E-03 -0.19433E-03 1024 0.643E-02 0.414E-02
DAV: 3 -0.142844526001E+04 0.11248E-04 -0.46913E-05 992 0.136E-02 0.246E-02
DAV: 4 -0.142844525987E+04 0.14024E-06 -0.24386E-05 744 0.101E-02
30 F= -.14284453E+04 E0= -.14284615E+04 d E =-.297924E-03
trial-energy change: -0.000298 1 .order -0.000284 -0.000425 -0.000143
step: 0.4991(harm= 0.4991) dis= 0.00154 next Energy= -1428.445283 (dE=-0.321E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844527498E+04 -0.14970E-04 -0.22673E-02 896 0.250E-01 0.324E-02
DAV: 2 -0.142844531781E+04 -0.42833E-04 -0.52320E-04 1024 0.334E-02 0.211E-02
DAV: 3 -0.142844531474E+04 0.30771E-05 -0.10367E-05 600 0.717E-03
31 F= -.14284453E+04 E0= -.14284616E+04 d E =-.352790E-03
curvature: -1.31 expect dE=-0.150E-02 dE for cont linesearch -0.547E-05
trial: gam= 0.97338 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.168E-03 (trialstep = 0.313E+00)
search vector abs. value= 0.788E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844543862E+04 -0.12081E-03 -0.93100E-02 896 0.507E-01 0.646E-02
DAV: 2 -0.142844560521E+04 -0.16658E-03 -0.20896E-03 1024 0.671E-02 0.432E-02
DAV: 3 -0.142844559250E+04 0.12710E-04 -0.49670E-05 1008 0.141E-02 0.259E-02
DAV: 4 -0.142844559240E+04 0.96436E-07 -0.29757E-05 792 0.110E-02
32 F= -.14284456E+04 E0= -.14284619E+04 d E =-.277665E-03
trial-energy change: -0.000278 1 .order -0.000261 -0.000408 -0.000114
step: 0.4347(harm= 0.4347) dis= 0.00127 next Energy= -1428.445598 (dE=-0.283E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844560786E+04 -0.15361E-04 -0.14290E-02 896 0.198E-01 0.263E-02
DAV: 2 -0.142844563481E+04 -0.26949E-04 -0.33301E-04 1024 0.269E-02 0.172E-02
DAV: 3 -0.142844563278E+04 0.20290E-05 -0.66866E-06 544 0.589E-03
33 F= -.14284456E+04 E0= -.14284619E+04 d E =-.318043E-03
curvature: -1.31 expect dE=-0.116E-02 dE for cont linesearch -0.637E-05
ZBRENT: increasing intervall
opt : 0.6782 next Energy= -1428.445639 (dE=-0.324E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844550584E+04 0.12897E-03 -0.56186E-02 896 0.394E-01 0.504E-02
DAV: 2 -0.142844560557E+04 -0.99727E-04 -0.12563E-03 1024 0.520E-02 0.337E-02
DAV: 3 -0.142844559781E+04 0.77594E-05 -0.27775E-05 808 0.109E-02
34 F= -.14284456E+04 E0= -.14284619E+04 d E =-.283073E-03
curvature: -1.30 expect dE=-0.320E-02 dE for cont linesearch -0.297E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5115 next Energy= -1428.445640 (dE=-0.326E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844558734E+04 0.18232E-04 -0.27148E-02 896 0.274E-01 0.317E-02
DAV: 2 -0.142844564363E+04 -0.56289E-04 -0.67014E-04 1000 0.380E-02 0.224E-02
DAV: 3 -0.142844563895E+04 0.46759E-05 -0.12241E-05 608 0.772E-03
35 F= -.14284456E+04 E0= -.14284619E+04 d E =-.324213E-03
curvature: -0.33 expect dE=-0.438E-03 dE for cont linesearch -0.111E-06
trial: gam= 1.35791 g(F)= 0.133E-02 g(S)= 0.000E+00 ort =-0.516E-04 (trialstep = 0.177E+00)
search vector abs. value= 0.157E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844572255E+04 -0.78925E-04 -0.59448E-02 896 0.404E-01 0.479E-02
DAV: 2 -0.142844583772E+04 -0.11517E-03 -0.13732E-03 984 0.541E-02 0.321E-02
DAV: 3 -0.142844582988E+04 0.78366E-05 -0.25592E-05 800 0.107E-02
36 F= -.14284458E+04 E0= -.14284621E+04 d E =-.190932E-03
trial-energy change: -0.000191 1 .order -0.000192 -0.000223 -0.000162
step: 0.6395(harm= 0.6395) dis= 0.00269 next Energy= -1428.446043 (dE=-0.404E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844532961E+04 0.50811E-03 -0.40139E-01 896 0.105E+00 0.132E-01
DAV: 2 -0.142844604648E+04 -0.71686E-03 -0.87852E-03 1008 0.137E-01 0.868E-02
DAV: 3 -0.142844600053E+04 0.45945E-04 -0.18936E-04 1088 0.273E-02 0.514E-02
DAV: 4 -0.142844600394E+04 -0.34109E-05 -0.10977E-04 992 0.215E-02 0.139E-02
DAV: 5 -0.142844600443E+04 -0.48835E-06 -0.20854E-05 712 0.989E-03
37 F= -.14284460E+04 E0= -.14284623E+04 d E =-.365480E-03
curvature: -3.98 expect dE=-0.781E-02 dE for cont linesearch -0.104E-04
trial: gam= 1.18631 g(F)= 0.196E-02 g(S)= 0.000E+00 ort =-0.203E-03 (trialstep = 0.179E+00)
search vector abs. value= 0.236E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844611484E+04 -0.11090E-03 -0.88975E-02 896 0.494E-01 0.620E-02
DAV: 2 -0.142844628260E+04 -0.16776E-03 -0.20117E-03 976 0.652E-02 0.410E-02
DAV: 3 -0.142844627254E+04 0.10067E-04 -0.40462E-05 936 0.133E-02 0.247E-02
DAV: 4 -0.142844627328E+04 -0.74762E-06 -0.27350E-05 784 0.105E-02
38 F= -.14284463E+04 E0= -.14284625E+04 d E =-.268855E-03
trial-energy change: -0.000269 1 .order -0.000241 -0.000309 -0.000174
step: 0.4098(harm= 0.4098) dis= 0.00226 next Energy= -1428.446357 (dE=-0.353E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844619294E+04 0.79595E-04 -0.14691E-01 896 0.635E-01 0.799E-02
DAV: 2 -0.142844646618E+04 -0.27324E-03 -0.33125E-03 976 0.840E-02 0.531E-02
DAV: 3 -0.142844644889E+04 0.17294E-04 -0.70669E-05 1064 0.172E-02 0.321E-02
DAV: 4 -0.142844644969E+04 -0.80394E-06 -0.45202E-05 904 0.135E-02
39 F= -.14284464E+04 E0= -.14284627E+04 d E =-.445264E-03
curvature: -2.81 expect dE=-0.389E-02 dE for cont linesearch -0.456E-06
trial: gam= 0.44165 g(F)= 0.139E-02 g(S)= 0.000E+00 ort = 0.619E-04 (trialstep = 0.225E+00)
search vector abs. value= 0.605E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844665775E+04 -0.20886E-03 -0.35253E-02 896 0.315E-01 0.416E-02
DAV: 2 -0.142844672598E+04 -0.68222E-04 -0.84184E-04 1048 0.432E-02 0.273E-02
DAV: 3 -0.142844672044E+04 0.55315E-05 -0.19256E-05 720 0.951E-03
40 F= -.14284467E+04 E0= -.14284630E+04 d E =-.270752E-03
trial-energy change: -0.000271 1 .order -0.000260 -0.000319 -0.000201
step: 0.6124(harm= 0.6124) dis= 0.00163 next Energy= -1428.446882 (dE=-0.433E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844666146E+04 0.64517E-04 -0.10222E-01 896 0.537E-01 0.710E-02
DAV: 2 -0.142844684708E+04 -0.18562E-03 -0.23461E-03 1048 0.722E-02 0.469E-02
DAV: 3 -0.142844683240E+04 0.14681E-04 -0.65294E-05 1064 0.158E-02 0.279E-02
DAV: 4 -0.142844683183E+04 0.57489E-06 -0.32108E-05 824 0.119E-02
41 F= -.14284468E+04 E0= -.14284630E+04 d E =-.382134E-03
curvature: -1.31 expect dE=-0.364E-02 dE for cont linesearch -0.314E-04
ZBRENT: interpolating
opt : 0.4968 next Energy= -1428.446854 (dE=-0.404E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844682992E+04 0.24830E-05 -0.91269E-03 896 0.161E-01 0.194E-02
DAV: 2 -0.142844684661E+04 -0.16694E-04 -0.21460E-04 1040 0.218E-02 0.137E-02
DAV: 3 -0.142844684479E+04 0.18190E-05 -0.51933E-06 496 0.466E-03
42 F= -.14284468E+04 E0= -.14284630E+04 d E =-.395101E-03
curvature: -0.92 expect dE=-0.159E-02 dE for cont linesearch -0.381E-06
trial: gam= 1.41618 g(F)= 0.173E-02 g(S)= 0.000E+00 ort = 0.501E-04 (trialstep = 0.121E+00)
search vector abs. value= 0.140E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844699542E+04 -0.14880E-03 -0.22405E-02 896 0.250E-01 0.312E-02
DAV: 2 -0.142844703716E+04 -0.41749E-04 -0.51668E-04 1016 0.338E-02 0.207E-02
DAV: 3 -0.142844703391E+04 0.32504E-05 -0.10991E-05 576 0.717E-03
43 F= -.14284470E+04 E0= -.14284632E+04 d E =-.189121E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000189 1 .order -0.000191 -0.000217 -0.000164
step: 0.4834(harm= 0.4948) dis= 0.00210 next Energy= -1428.447290 (dE=-0.445E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844694480E+04 0.92366E-04 -0.19924E-01 896 0.747E-01 0.974E-02
DAV: 2 -0.142844729316E+04 -0.34837E-03 -0.44027E-03 1032 0.986E-02 0.633E-02
DAV: 3 -0.142844726839E+04 0.24778E-04 -0.11935E-04 1088 0.216E-02 0.376E-02
DAV: 4 -0.142844726890E+04 -0.51011E-06 -0.58781E-05 968 0.157E-02
44 F= -.14284473E+04 E0= -.14284634E+04 d E =-.424103E-03
curvature: -1.92 expect dE=-0.310E-02 dE for cont linesearch -0.106E-04
trial: gam= 0.89450 g(F)= 0.161E-02 g(S)= 0.000E+00 ort =-0.277E-03 (trialstep = 0.193E+00)
search vector abs. value= 0.123E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844743712E+04 -0.16874E-03 -0.48923E-02 896 0.369E-01 0.488E-02
DAV: 2 -0.142844752224E+04 -0.85113E-04 -0.10806E-03 1008 0.491E-02 0.319E-02
DAV: 3 -0.142844751599E+04 0.62469E-05 -0.26668E-05 808 0.112E-02
45 F= -.14284475E+04 E0= -.14284637E+04 d E =-.247094E-03
trial-energy change: -0.000247 1 .order -0.000230 -0.000264 -0.000197
step: 0.7647(harm= 0.7647) dis= 0.00314 next Energy= -1428.447790 (dE=-0.522E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844698169E+04 0.54055E-03 -0.42299E-01 896 0.109E+00 0.142E-01
DAV: 2 -0.142844768076E+04 -0.69908E-03 -0.90682E-03 1008 0.142E-01 0.936E-02
DAV: 3 -0.142844762671E+04 0.54057E-04 -0.25100E-04 1080 0.319E-02 0.554E-02
DAV: 4 -0.142844762862E+04 -0.19170E-05 -0.13555E-04 1000 0.229E-02 0.160E-02
DAV: 5 -0.142844762878E+04 -0.15976E-06 -0.21384E-05 712 0.107E-02
46 F= -.14284476E+04 E0= -.14284637E+04 d E =-.359888E-03
curvature: -3.45 expect dE=-0.127E-01 dE for cont linesearch -0.132E-03
ZBRENT: interpolating
opt : 0.5348 next Energy= -1428.447708 (dE=-0.439E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844759540E+04 0.33224E-04 -0.68642E-02 896 0.437E-01 0.555E-02
DAV: 2 -0.142844770705E+04 -0.11165E-03 -0.14777E-03 1008 0.575E-02 0.373E-02
DAV: 3 -0.142844769680E+04 0.10253E-04 -0.40421E-05 912 0.129E-02 0.221E-02
DAV: 4 -0.142844769569E+04 0.11050E-05 -0.22761E-05 664 0.945E-03
47 F= -.14284477E+04 E0= -.14284638E+04 d E =-.426797E-03
curvature: -2.06 expect dE=-0.366E-02 dE for cont linesearch -0.322E-05
trial: gam= 0.97300 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.139E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.137E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844788660E+04 -0.18980E-03 -0.86264E-02 896 0.491E-01 0.615E-02
DAV: 2 -0.142844803652E+04 -0.14991E-03 -0.19103E-03 1008 0.653E-02 0.405E-02
DAV: 3 -0.142844802466E+04 0.11860E-04 -0.48700E-05 992 0.137E-02 0.240E-02
DAV: 4 -0.142844802395E+04 0.70287E-06 -0.24496E-05 704 0.105E-02
48 F= -.14284480E+04 E0= -.14284641E+04 d E =-.328259E-03
trial-energy change: -0.000328 1 .order -0.000326 -0.000449 -0.000203
step: 0.4288(harm= 0.4288) dis= 0.00186 next Energy= -1428.448105 (dE=-0.410E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844805598E+04 -0.31321E-04 -0.58904E-02 896 0.405E-01 0.534E-02
DAV: 2 -0.142844816009E+04 -0.10411E-03 -0.13215E-03 1032 0.545E-02 0.341E-02
DAV: 3 -0.142844815249E+04 0.76012E-05 -0.32047E-05 856 0.118E-02
49 F= -.14284482E+04 E0= -.14284643E+04 d E =-.456796E-03
curvature: -1.54 expect dE=-0.211E-02 dE for cont linesearch -0.146E-04
ZBRENT: increasing intervall
opt : 0.8163 next Energy= -1428.448098 (dE=-0.402E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844765709E+04 0.50301E-03 -0.23328E-01 896 0.807E-01 0.106E-01
DAV: 2 -0.142844805043E+04 -0.39334E-03 -0.50794E-03 1032 0.107E-01 0.684E-02
DAV: 3 -0.142844802100E+04 0.29425E-04 -0.13636E-04 1072 0.230E-02 0.399E-02
DAV: 4 -0.142844802167E+04 -0.66168E-06 -0.68901E-05 1016 0.171E-02
50 F= -.14284480E+04 E0= -.14284642E+04 d E =-.325972E-03
curvature: 5.78 expect dE= 0.333E-01 dE for cont linesearch 0.682E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5144 next Energy= -1428.448168 (dE=-0.472E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844794555E+04 0.75455E-04 -0.14187E-01 896 0.630E-01 0.779E-02
DAV: 2 -0.142844819064E+04 -0.24509E-03 -0.31335E-03 1008 0.834E-02 0.518E-02
DAV: 3 -0.142844817073E+04 0.19912E-04 -0.81482E-05 1072 0.174E-02 0.304E-02
DAV: 4 -0.142844816848E+04 0.22471E-05 -0.38778E-05 864 0.129E-02
51 F= -.14284482E+04 E0= -.14284643E+04 d E =-.472790E-03
curvature: -0.13 expect dE=-0.257E-03 dE for cont linesearch -0.519E-06
trial: gam= 1.11427 g(F)= 0.197E-02 g(S)= 0.000E+00 ort = 0.233E-03 (trialstep = 0.204E+00)
search vector abs. value= 0.195E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844836650E+04 -0.19577E-03 -0.91550E-02 896 0.504E-01 0.619E-02
DAV: 2 -0.142844851932E+04 -0.15282E-03 -0.19594E-03 992 0.655E-02 0.420E-02
DAV: 3 -0.142844850647E+04 0.12851E-04 -0.47180E-05 1000 0.140E-02 0.250E-02
DAV: 4 -0.142844850557E+04 0.90004E-06 -0.28358E-05 792 0.107E-02
52 F= -.14284485E+04 E0= -.14284647E+04 d E =-.337084E-03
trial-energy change: -0.000337 1 .order -0.000343 -0.000455 -0.000230
step: 0.4142(harm= 0.4142) dis= 0.00225 next Energy= -1428.448629 (dE=-0.461E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844855005E+04 -0.43578E-04 -0.96991E-02 896 0.518E-01 0.667E-02
DAV: 2 -0.142844871631E+04 -0.16627E-03 -0.21073E-03 1000 0.682E-02 0.441E-02
DAV: 3 -0.142844870383E+04 0.12477E-04 -0.51248E-05 1000 0.151E-02 0.265E-02
DAV: 4 -0.142844870417E+04 -0.33190E-06 -0.32969E-05 840 0.114E-02
53 F= -.14284487E+04 E0= -.14284649E+04 d E =-.535683E-03
curvature: -1.82 expect dE=-0.241E-02 dE for cont linesearch -0.156E-04
ZBRENT: increasing intervall
opt : 0.8337 next Energy= -1428.448575 (dE=-0.406E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844804070E+04 0.66313E-03 -0.38734E-01 896 0.104E+00 0.132E-01
DAV: 2 -0.142844870189E+04 -0.66118E-03 -0.83876E-03 1000 0.136E-01 0.877E-02
DAV: 3 -0.142844865139E+04 0.50492E-04 -0.20697E-04 1088 0.298E-02 0.526E-02
DAV: 4 -0.142844865116E+04 0.23528E-06 -0.12751E-04 1016 0.225E-02 0.153E-02
DAV: 5 -0.142844865167E+04 -0.50671E-06 -0.20074E-05 664 0.981E-03
54 F= -.14284487E+04 E0= -.14284648E+04 d E =-.483181E-03
curvature: 15.06 expect dE= 0.789E-01 dE for cont linesearch 0.665E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5426 next Energy= -1428.448730 (dE=-0.562E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844847161E+04 0.17955E-03 -0.18593E-01 896 0.718E-01 0.901E-02
DAV: 2 -0.142844877845E+04 -0.30684E-03 -0.39730E-03 1000 0.937E-02 0.606E-02
DAV: 3 -0.142844875282E+04 0.25639E-04 -0.10202E-04 1080 0.205E-02 0.360E-02
DAV: 4 -0.142844875097E+04 0.18455E-05 -0.58155E-05 960 0.152E-02
55 F= -.14284488E+04 E0= -.14284649E+04 d E =-.582485E-03
curvature: -0.59 expect dE=-0.121E-02 dE for cont linesearch -0.543E-05
ZBRENT: bisectioning
opt : 0.6881 next Energy= -1428.448813 (dE=-0.645E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844866877E+04 0.84049E-04 -0.46260E-02 896 0.359E-01 0.435E-02
DAV: 2 -0.142844874465E+04 -0.75888E-04 -0.98677E-04 992 0.465E-02 0.299E-02
DAV: 3 -0.142844873770E+04 0.69580E-05 -0.22155E-05 752 0.989E-03
56 F= -.14284487E+04 E0= -.14284649E+04 d E =-.569212E-03
curvature: -6.84 expect dE=-0.223E-01 dE for cont linesearch -0.350E-04
trial: gam= 1.84255 g(F)= 0.326E-02 g(S)= 0.000E+00 ort =-0.316E-03 (trialstep = 0.860E-01)
search vector abs. value= 0.683E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844886084E+04 -0.11619E-03 -0.55969E-02 896 0.392E-01 0.514E-02
DAV: 2 -0.142844894794E+04 -0.87095E-04 -0.11293E-03 1008 0.498E-02 0.335E-02
DAV: 3 -0.142844894172E+04 0.62153E-05 -0.26800E-05 808 0.108E-02
57 F= -.14284489E+04 E0= -.14284651E+04 d E =-.204023E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000204 1 .order -0.000206 -0.000230 -0.000183
step: 0.3440(harm= 0.4141) dis= 0.00350 next Energy= -1428.449292 (dE=-0.555E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844848374E+04 0.46419E-03 -0.50714E-01 896 0.118E+00 0.150E-01
DAV: 2 -0.142844931045E+04 -0.82671E-03 -0.10506E-02 1008 0.152E-01 0.989E-02
DAV: 3 -0.142844925019E+04 0.60258E-04 -0.24923E-04 1072 0.321E-02 0.579E-02
DAV: 4 -0.142844925260E+04 -0.24084E-05 -0.14262E-04 1016 0.244E-02 0.162E-02
DAV: 5 -0.142844925256E+04 0.44689E-07 -0.25667E-05 720 0.112E-02
58 F= -.14284493E+04 E0= -.14284653E+04 d E =-.514860E-03
curvature: -5.04 expect dE=-0.127E-01 dE for cont linesearch -0.118E-05
trial: gam= 0.29175 g(F)= 0.252E-02 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.138E+00)
search vector abs. value= 0.841E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844952782E+04 -0.27522E-03 -0.18022E-02 896 0.225E-01 0.310E-02
DAV: 2 -0.142844956228E+04 -0.34457E-04 -0.43005E-04 1040 0.311E-02 0.192E-02
DAV: 3 -0.142844955941E+04 0.28618E-05 -0.10776E-05 560 0.690E-03
59 F= -.14284496E+04 E0= -.14284656E+04 d E =-.306858E-03
trial-energy change: -0.000307 1 .order -0.000306 -0.000352 -0.000260
step: 0.5230(harm= 0.5230) dis= 0.00172 next Energy= -1428.449922 (dE=-0.669E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844965375E+04 -0.91475E-04 -0.14000E-01 896 0.628E-01 0.860E-02
DAV: 2 -0.142844990288E+04 -0.24913E-03 -0.32532E-03 1040 0.858E-02 0.542E-02
DAV: 3 -0.142844987969E+04 0.23193E-04 -0.10092E-04 1064 0.190E-02 0.311E-02
DAV: 4 -0.142844987667E+04 0.30190E-05 -0.39081E-05 920 0.130E-02
60 F= -.14284499E+04 E0= -.14284659E+04 d E =-.624117E-03
curvature: -0.86 expect dE=-0.282E-02 dE for cont linesearch -0.114E-04
trial: gam= 1.47840 g(F)= 0.328E-02 g(S)= 0.000E+00 ort =-0.334E-03 (trialstep = 0.873E-01)
search vector abs. value= 0.207E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845007767E+04 -0.19798E-03 -0.15947E-02 896 0.213E-01 0.294E-02
DAV: 2 -0.142845010439E+04 -0.26719E-04 -0.35173E-04 1016 0.286E-02 0.192E-02
DAV: 3 -0.142845010196E+04 0.24309E-05 -0.10279E-05 560 0.726E-03
61 F= -.14284501E+04 E0= -.14284661E+04 d E =-.225284E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000225 1 .order -0.000221 -0.000243 -0.000199
step: 0.3493(harm= 0.4769) dis= 0.00181 next Energy= -1428.450541 (dE=-0.664E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845020421E+04 -0.99821E-04 -0.14209E-01 896 0.635E-01 0.841E-02
DAV: 2 -0.142845042727E+04 -0.22306E-03 -0.30087E-03 1016 0.835E-02 0.565E-02
DAV: 3 -0.142845040728E+04 0.19994E-04 -0.10344E-04 1072 0.204E-02 0.335E-02
DAV: 4 -0.142845040510E+04 0.21768E-05 -0.49112E-05 912 0.136E-02
62 F= -.14284504E+04 E0= -.14284664E+04 d E =-.528426E-03
curvature: -1.58 expect dE=-0.301E-02 dE for cont linesearch -0.478E-06
trial: gam= 0.31855 g(F)= 0.190E-02 g(S)= 0.000E+00 ort =-0.791E-04 (trialstep = 0.140E+00)
search vector abs. value= 0.395E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845061324E+04 -0.20597E-03 -0.85289E-03 896 0.157E-01 0.225E-02
DAV: 2 -0.142845062750E+04 -0.14254E-04 -0.20602E-04 1064 0.224E-02 0.144E-02
DAV: 3 -0.142845062565E+04 0.18480E-05 -0.72075E-06 544 0.574E-03
63 F= -.14284506E+04 E0= -.14284666E+04 d E =-.220550E-03
trial-energy change: -0.000221 1 .order -0.000218 -0.000262 -0.000174
step: 0.4138(harm= 0.4138) dis= 0.00072 next Energy= -1428.450794 (dE=-0.388E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845072580E+04 -0.98301E-04 -0.32410E-02 896 0.307E-01 0.430E-02
DAV: 2 -0.142845077790E+04 -0.52104E-04 -0.75216E-04 1080 0.426E-02 0.280E-02
DAV: 3 -0.142845077080E+04 0.71030E-05 -0.28094E-05 760 0.106E-02
64 F= -.14284508E+04 E0= -.14284668E+04 d E =-.365700E-03
curvature: -0.44 expect dE=-0.516E-03 dE for cont linesearch -0.179E-05
trial: gam= 0.72905 g(F)= 0.118E-02 g(S)= 0.000E+00 ort =-0.128E-03 (trialstep = 0.195E+00)
search vector abs. value= 0.310E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845091718E+04 -0.13927E-03 -0.12022E-02 896 0.186E-01 0.278E-02
DAV: 2 -0.142845093638E+04 -0.19208E-04 -0.27334E-04 1064 0.253E-02 0.173E-02
DAV: 3 -0.142845093385E+04 0.25310E-05 -0.97809E-06 560 0.652E-03
65 F= -.14284509E+04 E0= -.14284670E+04 d E =-.163055E-03
trial-energy change: -0.000163 1 .order -0.000166 -0.000212 -0.000119
step: 0.4423(harm= 0.4423) dis= 0.00072 next Energy= -1428.451012 (dE=-0.241E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845097589E+04 -0.39508E-04 -0.19489E-02 896 0.237E-01 0.343E-02
DAV: 2 -0.142845100812E+04 -0.32222E-04 -0.44382E-04 1064 0.322E-02 0.213E-02
DAV: 3 -0.142845100413E+04 0.39822E-05 -0.14657E-05 648 0.800E-03
66 F= -.14284510E+04 E0= -.14284671E+04 d E =-.233334E-03
curvature: -0.63 expect dE=-0.689E-03 dE for cont linesearch -0.178E-07
trial: gam= 0.75997 g(F)= 0.110E-02 g(S)= 0.000E+00 ort =-0.938E-05 (trialstep = 0.244E+00)
search vector abs. value= 0.287E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845117405E+04 -0.16593E-03 -0.16600E-02 896 0.219E-01 0.310E-02
DAV: 2 -0.142845119976E+04 -0.25717E-04 -0.36568E-04 1056 0.298E-02 0.203E-02
DAV: 3 -0.142845119672E+04 0.30418E-05 -0.12837E-05 584 0.754E-03
67 F= -.14284512E+04 E0= -.14284673E+04 d E =-.192590E-03
trial-energy change: -0.000193 1 .order -0.000195 -0.000266 -0.000123
step: 0.4546(harm= 0.4546) dis= 0.00072 next Energy= -1428.451252 (dE=-0.248E-03)
reached required accuracy - stopping structural energy minimisation