Stage_1/0.005_-e2 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 0.393389769502E+04 0.39339E+04 -0.29028E+05 896 0.111E+03
DAV: 2 -0.106039302573E+04 -0.49943E+04 -0.48087E+04 1152 0.298E+02
DAV: 3 -0.152784235100E+04 -0.46745E+03 -0.46257E+03 1032 0.967E+01
DAV: 4 -0.153965056646E+04 -0.11808E+02 -0.11758E+02 1088 0.165E+01
DAV: 5 -0.154003160534E+04 -0.38104E+00 -0.38049E+00 1112 0.277E+00 0.630E+01
DAV: 6 -0.144842149535E+04 0.91610E+02 -0.17388E+02 1008 0.197E+01 0.343E+01
DAV: 7 -0.143018961088E+04 0.18232E+02 -0.49261E+01 1056 0.114E+01 0.160E+01
DAV: 8 -0.142842804407E+04 0.17616E+01 -0.10510E+01 1048 0.496E+00 0.585E+00
DAV: 9 -0.142837386117E+04 0.54183E-01 -0.12855E+00 1048 0.237E+00 0.196E+00
DAV: 10 -0.142837151912E+04 0.23420E-02 -0.34643E-01 992 0.114E+00 0.692E-01
DAV: 11 -0.142837805296E+04 -0.65338E-02 -0.77635E-02 1016 0.491E-01 0.398E-01
DAV: 12 -0.142837896495E+04 -0.91200E-03 -0.10911E-02 1008 0.238E-01 0.231E-01
DAV: 13 -0.142837800409E+04 0.96087E-03 -0.60233E-03 968 0.211E-01 0.111E-01
DAV: 14 -0.142837634544E+04 0.16586E-02 -0.32477E-03 1080 0.153E-01 0.682E-02
DAV: 15 -0.142837582304E+04 0.52241E-03 -0.14476E-03 1040 0.872E-02 0.417E-02
DAV: 16 -0.142837565506E+04 0.16797E-03 -0.22825E-04 1088 0.379E-02 0.248E-02
DAV: 17 -0.142837558604E+04 0.69027E-04 -0.40192E-05 1000 0.254E-02 0.122E-02
DAV: 18 -0.142837555847E+04 0.27567E-04 -0.20445E-05 888 0.219E-02 0.678E-03
DAV: 19 -0.142837555020E+04 0.82696E-05 -0.33744E-05 1000 0.169E-02
1 F= -.14283756E+04 E0= -.14283925E+04 d E =-.142838E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.122E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.122E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142815178640E+04 0.22377E+00 -0.25400E+01 912 0.827E+00 0.149E+00
DAV: 2 -0.142822387602E+04 -0.72090E-01 -0.10061E+00 1072 0.139E+00 0.890E-01
DAV: 3 -0.142821225598E+04 0.11620E-01 -0.26855E-02 1040 0.318E-01 0.559E-01
DAV: 4 -0.142820873926E+04 0.35167E-02 -0.18064E-02 1032 0.257E-01 0.190E-01
DAV: 5 -0.142820881186E+04 -0.72604E-04 -0.43258E-03 1040 0.126E-01 0.822E-02
DAV: 6 -0.142820872520E+04 0.86661E-04 -0.46060E-04 1008 0.447E-02 0.437E-02
DAV: 7 -0.142820866069E+04 0.64517E-04 -0.11362E-04 1064 0.265E-02 0.250E-02
DAV: 8 -0.142820861041E+04 0.50276E-04 -0.21611E-05 848 0.226E-02 0.113E-02
DAV: 9 -0.142820857273E+04 0.37678E-04 -0.32187E-05 896 0.252E-02 0.712E-03
DAV: 10 -0.142820855262E+04 0.20112E-04 -0.38511E-05 936 0.255E-02 0.559E-03
DAV: 11 -0.142820854616E+04 0.64617E-05 -0.32217E-05 888 0.213E-02
2 F= -.14282085E+04 E0= -.14282228E+04 d E =0.167004E+00
trial-energy change: 0.167004 1 .order 0.161049 -0.122066 0.444165
step: 0.2053(harm= 0.2156) dis= 0.00452 next Energy= -1428.388028 (dE=-0.125E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142835386752E+04 -0.14531E+00 -0.16078E+01 912 0.658E+00 0.118E+00
DAV: 2 -0.142839699240E+04 -0.43125E-01 -0.59873E-01 1072 0.109E+00 0.690E-01
DAV: 3 -0.142838986268E+04 0.71297E-02 -0.17231E-02 1032 0.253E-01 0.413E-01
DAV: 4 -0.142838800928E+04 0.18534E-02 -0.10149E-02 1032 0.191E-01 0.138E-01
DAV: 5 -0.142838807688E+04 -0.67599E-04 -0.22030E-03 1040 0.851E-02 0.614E-02
DAV: 6 -0.142838804120E+04 0.35686E-04 -0.21093E-04 1040 0.293E-02 0.309E-02
DAV: 7 -0.142838801603E+04 0.25168E-04 -0.51730E-05 1064 0.172E-02 0.172E-02
DAV: 8 -0.142838799919E+04 0.16836E-04 -0.10102E-05 696 0.130E-02 0.766E-03
DAV: 9 -0.142838798550E+04 0.13696E-04 -0.11737E-05 728 0.149E-02 0.483E-03
DAV: 10 -0.142838797665E+04 0.88421E-05 -0.18418E-05 776 0.157E-02
3 F= -.14283880E+04 E0= -.14284037E+04 d E =-.124265E-01
curvature: -0.11 expect dE=-0.486E-02 dE for cont linesearch -0.490E-07
trial: gam= 0.37149 g(F)= 0.451E-01 g(S)= 0.000E+00 ort =-0.236E-03 (trialstep = 0.841E+00)
search vector abs. value= 0.618E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142839344930E+04 -0.54638E-02 -0.47066E+00 896 0.373E+00 0.616E-01
DAV: 2 -0.142840347550E+04 -0.10026E-01 -0.13976E-01 1024 0.573E-01 0.408E-01
DAV: 3 -0.142840174121E+04 0.17343E-02 -0.48078E-03 1024 0.154E-01 0.252E-01
DAV: 4 -0.142840157922E+04 0.16198E-03 -0.43656E-03 1000 0.117E-01 0.950E-02
DAV: 5 -0.142840155910E+04 0.20118E-04 -0.51805E-04 1096 0.505E-02 0.472E-02
DAV: 6 -0.142840155032E+04 0.87888E-05 -0.14602E-04 1064 0.236E-02 0.245E-02
DAV: 7 -0.142840154173E+04 0.85827E-05 -0.20961E-05 760 0.116E-02
4 F= -.14284015E+04 E0= -.14284179E+04 d E =-.135651E-01
trial-energy change: -0.013565 1 .order -0.013666 -0.037867 0.010534
step: 0.6562(harm= 0.6580) dis= 0.00734 next Energy= -1428.402701 (dE=-0.147E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840228463E+04 -0.73431E-03 -0.22638E-01 912 0.819E-01 0.134E-01
DAV: 2 -0.142840276033E+04 -0.47570E-03 -0.64819E-03 1024 0.123E-01 0.884E-02
DAV: 3 -0.142840268191E+04 0.78427E-04 -0.22089E-04 1024 0.331E-02 0.546E-02
DAV: 4 -0.142840267733E+04 0.45772E-05 -0.20100E-04 1016 0.253E-02 0.203E-02
DAV: 5 -0.142840267685E+04 0.48219E-06 -0.24369E-05 696 0.113E-02
5 F= -.14284027E+04 E0= -.14284191E+04 d E =-.147002E-01
curvature: -0.45 expect dE=-0.152E-01 dE for cont linesearch -0.282E-06
trial: gam= 0.73469 g(F)= 0.336E-01 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.739E+00)
search vector abs. value= 0.672E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142838518663E+04 0.17491E-01 -0.45607E+00 896 0.363E+00 0.564E-01
DAV: 2 -0.142839411667E+04 -0.89300E-02 -0.13147E-01 1072 0.538E-01 0.336E-01
DAV: 3 -0.142839274999E+04 0.13667E-02 -0.38393E-03 1048 0.129E-01 0.207E-01
DAV: 4 -0.142839257136E+04 0.17863E-03 -0.29813E-03 1032 0.999E-02 0.770E-02
DAV: 5 -0.142839257732E+04 -0.59577E-05 -0.48882E-04 1024 0.447E-02 0.336E-02
DAV: 6 -0.142839257580E+04 0.15235E-05 -0.80795E-05 1016 0.158E-02
6 F= -.14283926E+04 E0= -.14284088E+04 d E =0.101010E-01
trial-energy change: 0.010101 1 .order 0.010016 -0.024922 0.044955
step: 0.2624(harm= 0.2636) dis= 0.00283 next Energy= -1428.407097 (dE=-0.442E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840401312E+04 -0.11436E-01 -0.18966E+00 896 0.234E+00 0.360E-01
DAV: 2 -0.142840768051E+04 -0.36674E-02 -0.53460E-02 1072 0.344E-01 0.214E-01
DAV: 3 -0.142840713678E+04 0.54373E-03 -0.15689E-03 1048 0.816E-02 0.132E-01
DAV: 4 -0.142840708004E+04 0.56744E-04 -0.12232E-03 1032 0.632E-02 0.485E-02
DAV: 5 -0.142840708149E+04 -0.14465E-05 -0.19040E-04 1016 0.277E-02 0.213E-02
DAV: 6 -0.142840708286E+04 -0.13777E-05 -0.30762E-05 776 0.976E-03
7 F= -.14284071E+04 E0= -.14284234E+04 d E =-.440602E-02
curvature: -0.26 expect dE=-0.187E-02 dE for cont linesearch -0.880E-07
trial: gam= 0.21339 g(F)= 0.710E-02 g(S)= 0.000E+00 ort = 0.150E-03 (trialstep = 0.644E+00)
search vector abs. value= 0.102E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840824852E+04 -0.11670E-02 -0.48607E-01 896 0.120E+00 0.165E-01
DAV: 2 -0.142840922229E+04 -0.97377E-03 -0.12694E-02 1056 0.173E-01 0.101E-01
DAV: 3 -0.142840913867E+04 0.83616E-04 -0.47958E-04 1072 0.400E-02 0.620E-02
DAV: 4 -0.142840911848E+04 0.20194E-04 -0.16802E-04 1032 0.258E-02 0.233E-02
DAV: 5 -0.142840911654E+04 0.19406E-05 -0.30058E-05 808 0.132E-02
8 F= -.14284091E+04 E0= -.14284255E+04 d E =-.203368E-02
trial-energy change: -0.002034 1 .order -0.002040 -0.004593 0.000512
step: 0.5792(harm= 0.5792) dis= 0.00207 next Energy= -1428.409149 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840913394E+04 -0.15460E-04 -0.49065E-03 912 0.120E-01 0.161E-02
DAV: 2 -0.142840914191E+04 -0.79702E-05 -0.12378E-04 1048 0.176E-02 0.109E-02
DAV: 3 -0.142840914068E+04 0.12323E-05 -0.56214E-06 536 0.464E-03
9 F= -.14284091E+04 E0= -.14284256E+04 d E =-.205781E-02
curvature: -0.42 expect dE=-0.292E-02 dE for cont linesearch -0.250E-08
trial: gam= 0.99409 g(F)= 0.704E-02 g(S)= 0.000E+00 ort =-0.785E-05 (trialstep = 0.377E+00)
search vector abs. value= 0.171E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841015267E+04 -0.10108E-02 -0.29242E-01 896 0.918E-01 0.120E-01
DAV: 2 -0.142841074476E+04 -0.59210E-03 -0.73492E-03 1032 0.127E-01 0.790E-02
DAV: 3 -0.142841070151E+04 0.43255E-04 -0.22629E-04 1080 0.292E-02 0.498E-02
DAV: 4 -0.142841068904E+04 0.12463E-04 -0.10988E-04 1000 0.203E-02 0.165E-02
DAV: 5 -0.142841068895E+04 0.94893E-07 -0.18863E-05 632 0.974E-03
10 F= -.14284107E+04 E0= -.14284271E+04 d E =-.154827E-02
trial-energy change: -0.001548 1 .order -0.001547 -0.002649 -0.000445
step: 0.4526(harm= 0.4526) dis= 0.00192 next Energy= -1428.410732 (dE=-0.159E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841071214E+04 -0.23101E-04 -0.11920E-02 912 0.185E-01 0.256E-02
DAV: 2 -0.142841073730E+04 -0.25156E-04 -0.30373E-04 1040 0.256E-02 0.161E-02
DAV: 3 -0.142841073550E+04 0.18001E-05 -0.70274E-06 520 0.584E-03
11 F= -.14284107E+04 E0= -.14284272E+04 d E =-.159482E-02
curvature: -0.55 expect dE=-0.363E-02 dE for cont linesearch -0.180E-06
trial: gam= 0.91542 g(F)= 0.658E-02 g(S)= 0.000E+00 ort = 0.748E-04 (trialstep = 0.319E+00)
search vector abs. value= 0.211E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841153281E+04 -0.79551E-03 -0.28028E-01 896 0.895E-01 0.118E-01
DAV: 2 -0.142841209235E+04 -0.55954E-03 -0.67990E-03 1040 0.121E-01 0.691E-02
DAV: 3 -0.142841206639E+04 0.25960E-04 -0.19782E-04 1064 0.260E-02 0.422E-02
DAV: 4 -0.142841206448E+04 0.19157E-05 -0.66874E-05 976 0.165E-02
12 F= -.14284121E+04 E0= -.14284285E+04 d E =-.132898E-02
trial-energy change: -0.001329 1 .order -0.001288 -0.002117 -0.000458
step: 0.3928(harm= 0.4065) dis= 0.00221 next Energy= -1428.412118 (dE=-0.138E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841211822E+04 -0.51828E-04 -0.15311E-02 912 0.209E-01 0.308E-02
DAV: 2 -0.142841214814E+04 -0.29916E-04 -0.37033E-04 1040 0.285E-02 0.171E-02
DAV: 3 -0.142841214660E+04 0.15389E-05 -0.93067E-06 568 0.653E-03
13 F= -.14284121E+04 E0= -.14284286E+04 d E =-.141110E-02
curvature: -0.63 expect dE=-0.184E-02 dE for cont linesearch -0.880E-05
trial: gam= 0.38009 g(F)= 0.293E-02 g(S)= 0.000E+00 ort = 0.543E-03 (trialstep = 0.333E+00)
search vector abs. value= 0.638E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841267782E+04 -0.52968E-03 -0.95417E-02 896 0.522E-01 0.706E-02
DAV: 2 -0.142841286421E+04 -0.18639E-03 -0.23854E-03 1056 0.737E-02 0.424E-02
DAV: 3 -0.142841285101E+04 0.13196E-04 -0.75669E-05 1048 0.167E-02 0.255E-02
DAV: 4 -0.142841284887E+04 0.21415E-05 -0.31478E-05 824 0.116E-02
14 F= -.14284128E+04 E0= -.14284292E+04 d E =-.702275E-03
trial-energy change: -0.000702 1 .order -0.000683 -0.001044 -0.000322
step: 0.4823(harm= 0.4823) dis= 0.00122 next Energy= -1428.412902 (dE=-0.755E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841290099E+04 -0.49975E-04 -0.19159E-02 912 0.234E-01 0.334E-02
DAV: 2 -0.142841293895E+04 -0.37962E-04 -0.48343E-04 1064 0.334E-02 0.197E-02
DAV: 3 -0.142841293603E+04 0.29221E-05 -0.13349E-05 568 0.796E-03
15 F= -.14284129E+04 E0= -.14284292E+04 d E =-.789432E-03
curvature: -0.49 expect dE=-0.117E-02 dE for cont linesearch -0.159E-05
trial: gam= 0.86210 g(F)= 0.239E-02 g(S)= 0.000E+00 ort = 0.144E-03 (trialstep = 0.314E+00)
search vector abs. value= 0.738E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841332379E+04 -0.38484E-03 -0.92940E-02 896 0.514E-01 0.666E-02
DAV: 2 -0.142841349778E+04 -0.17399E-03 -0.21467E-03 1032 0.683E-02 0.417E-02
DAV: 3 -0.142841348823E+04 0.95475E-05 -0.60408E-05 1032 0.147E-02
16 F= -.14284135E+04 E0= -.14284297E+04 d E =-.552205E-03
trial-energy change: -0.000552 1 .order -0.000550 -0.000790 -0.000311
step: 0.5179(harm= 0.5179) dis= 0.00132 next Energy= -1428.413587 (dE=-0.651E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841353152E+04 -0.33739E-04 -0.38707E-02 896 0.331E-01 0.467E-02
DAV: 2 -0.142841359575E+04 -0.64233E-04 -0.84129E-04 1032 0.431E-02 0.292E-02
DAV: 3 -0.142841359211E+04 0.36427E-05 -0.26775E-05 720 0.100E-02
17 F= -.14284136E+04 E0= -.14284298E+04 d E =-.656082E-03
curvature: -0.76 expect dE=-0.212E-02 dE for cont linesearch -0.145E-06
trial: gam= 1.16270 g(F)= 0.279E-02 g(S)= 0.000E+00 ort = 0.375E-04 (trialstep = 0.204E+00)
search vector abs. value= 0.129E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841395361E+04 -0.35785E-03 -0.67112E-02 896 0.436E-01 0.566E-02
DAV: 2 -0.142841407585E+04 -0.12225E-03 -0.14993E-03 1024 0.575E-02 0.347E-02
DAV: 3 -0.142841407119E+04 0.46618E-05 -0.38704E-05 904 0.118E-02
18 F= -.14284141E+04 E0= -.14284303E+04 d E =-.479082E-03
trial-energy change: -0.000479 1 .order -0.000472 -0.000578 -0.000367
step: 0.5568(harm= 0.5568) dis= 0.00184 next Energy= -1428.414382 (dE=-0.790E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841403769E+04 0.38167E-04 -0.20175E-01 896 0.756E-01 0.975E-02
DAV: 2 -0.142841440237E+04 -0.36468E-03 -0.44995E-03 1032 0.995E-02 0.600E-02
DAV: 3 -0.142841438744E+04 0.14930E-04 -0.12085E-04 1072 0.205E-02 0.360E-02
DAV: 4 -0.142841438775E+04 -0.31402E-06 -0.54479E-05 936 0.159E-02
19 F= -.14284144E+04 E0= -.14284307E+04 d E =-.795641E-03
curvature: -1.26 expect dE=-0.392E-02 dE for cont linesearch -0.598E-05
trial: gam= 1.10804 g(F)= 0.310E-02 g(S)= 0.000E+00 ort =-0.247E-03 (trialstep = 0.192E+00)
search vector abs. value= 0.183E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841472787E+04 -0.34044E-03 -0.81796E-02 896 0.479E-01 0.612E-02
DAV: 2 -0.142841487160E+04 -0.14373E-03 -0.17780E-03 1024 0.626E-02 0.378E-02
DAV: 3 -0.142841486514E+04 0.64645E-05 -0.44445E-05 944 0.132E-02
20 F= -.14284149E+04 E0= -.14284311E+04 d E =-.477386E-03
trial-energy change: -0.000477 1 .order -0.000456 -0.000544 -0.000368
step: 0.5939(harm= 0.5939) dis= 0.00241 next Energy= -1428.415228 (dE=-0.841E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841460360E+04 0.26800E-03 -0.35366E-01 896 0.997E-01 0.127E-01
DAV: 2 -0.142841520063E+04 -0.59703E-03 -0.74658E-03 1024 0.128E-01 0.792E-02
DAV: 3 -0.142841517282E+04 0.27808E-04 -0.19959E-04 1064 0.268E-02 0.470E-02
DAV: 4 -0.142841517519E+04 -0.23652E-05 -0.87249E-05 1024 0.198E-02
21 F= -.14284152E+04 E0= -.14284313E+04 d E =-.787437E-03
curvature: -1.92 expect dE=-0.749E-02 dE for cont linesearch -0.583E-04
ZBRENT: interpolating
opt : 0.4813 next Energy= -1428.415217 (dE=-0.829E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841513889E+04 0.33933E-04 -0.27627E-02 896 0.279E-01 0.322E-02
DAV: 2 -0.142841518669E+04 -0.47795E-04 -0.59420E-04 1024 0.361E-02 0.215E-02
DAV: 3 -0.142841518326E+04 0.34254E-05 -0.13487E-05 592 0.713E-03
22 F= -.14284152E+04 E0= -.14284314E+04 d E =-.795508E-03
curvature: -1.39 expect dE=-0.363E-02 dE for cont linesearch -0.518E-05
trial: gam= 0.71238 g(F)= 0.262E-02 g(S)= 0.000E+00 ort = 0.262E-03 (trialstep = 0.250E+00)
search vector abs. value= 0.123E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841558103E+04 -0.39434E-03 -0.90551E-02 896 0.507E-01 0.630E-02
DAV: 2 -0.142841574166E+04 -0.16063E-03 -0.20420E-03 1024 0.679E-02 0.404E-02
DAV: 3 -0.142841573081E+04 0.10847E-04 -0.57174E-05 1024 0.147E-02 0.243E-02
DAV: 4 -0.142841572982E+04 0.98589E-06 -0.21727E-05 616 0.987E-03
23 F= -.14284157E+04 E0= -.14284319E+04 d E =-.546564E-03
trial-energy change: -0.000547 1 .order -0.000541 -0.000702 -0.000380
step: 0.5447(harm= 0.5447) dis= 0.00171 next Energy= -1428.415948 (dE=-0.765E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841578772E+04 -0.56909E-04 -0.12499E-01 896 0.595E-01 0.770E-02
DAV: 2 -0.142841600233E+04 -0.21462E-03 -0.27531E-03 1032 0.789E-02 0.485E-02
DAV: 3 -0.142841598873E+04 0.13601E-04 -0.79043E-05 1072 0.175E-02 0.289E-02
DAV: 4 -0.142841598882E+04 -0.82524E-07 -0.32245E-05 824 0.116E-02
24 F= -.14284160E+04 E0= -.14284321E+04 d E =-.805556E-03
curvature: -1.19 expect dE=-0.271E-02 dE for cont linesearch -0.306E-06
trial: gam= 0.93864 g(F)= 0.227E-02 g(S)= 0.000E+00 ort = 0.562E-04 (trialstep = 0.288E+00)
search vector abs. value= 0.132E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841631045E+04 -0.32171E-03 -0.12310E-01 896 0.592E-01 0.759E-02
DAV: 2 -0.142841652715E+04 -0.21670E-03 -0.27319E-03 1032 0.782E-02 0.496E-02
DAV: 3 -0.142841651254E+04 0.14605E-04 -0.71864E-05 1072 0.173E-02 0.301E-02
DAV: 4 -0.142841651238E+04 0.16717E-06 -0.37935E-05 864 0.127E-02
25 F= -.14284165E+04 E0= -.14284326E+04 d E =-.523559E-03
trial-energy change: -0.000524 1 .order -0.000490 -0.000668 -0.000313
step: 0.5407(harm= 0.5407) dis= 0.00190 next Energy= -1428.416617 (dE=-0.628E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841653638E+04 -0.23842E-04 -0.95408E-02 896 0.521E-01 0.669E-02
DAV: 2 -0.142841670539E+04 -0.16901E-03 -0.21226E-03 1032 0.689E-02 0.436E-02
DAV: 3 -0.142841669407E+04 0.11322E-04 -0.54216E-05 1016 0.152E-02 0.266E-02
DAV: 4 -0.142841669400E+04 0.69616E-07 -0.30004E-05 792 0.114E-02
26 F= -.14284167E+04 E0= -.14284328E+04 d E =-.705182E-03
curvature: -1.54 expect dE=-0.432E-02 dE for cont linesearch -0.651E-06
trial: gam= 1.23438 g(F)= 0.281E-02 g(S)= 0.000E+00 ort = 0.748E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.231E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841699946E+04 -0.30539E-03 -0.96489E-02 896 0.523E-01 0.678E-02
DAV: 2 -0.142841717072E+04 -0.17126E-03 -0.21759E-03 1016 0.697E-02 0.435E-02
DAV: 3 -0.142841715903E+04 0.11684E-04 -0.57772E-05 1032 0.152E-02 0.262E-02
DAV: 4 -0.142841715878E+04 0.25224E-06 -0.28458E-05 768 0.113E-02
27 F= -.14284172E+04 E0= -.14284332E+04 d E =-.464782E-03
trial-energy change: -0.000465 1 .order -0.000435 -0.000561 -0.000310
step: 0.4317(harm= 0.4317) dis= 0.00213 next Energy= -1428.417320 (dE=-0.626E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841715441E+04 0.46225E-05 -0.14668E-01 896 0.644E-01 0.834E-02
DAV: 2 -0.142841741541E+04 -0.26100E-03 -0.33019E-03 1016 0.858E-02 0.536E-02
DAV: 3 -0.142841739788E+04 0.17535E-04 -0.86616E-05 1072 0.186E-02 0.324E-02
DAV: 4 -0.142841739752E+04 0.35929E-06 -0.44125E-05 904 0.139E-02
28 F= -.14284174E+04 E0= -.14284335E+04 d E =-.703520E-03
curvature: -1.72 expect dE=-0.401E-02 dE for cont linesearch -0.297E-07
trial: gam= 0.85352 g(F)= 0.233E-02 g(S)= 0.000E+00 ort =-0.200E-04 (trialstep = 0.241E+00)
search vector abs. value= 0.191E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841768705E+04 -0.28918E-03 -0.11670E-01 896 0.574E-01 0.731E-02
DAV: 2 -0.142841788747E+04 -0.20041E-03 -0.25199E-03 1016 0.751E-02 0.481E-02
DAV: 3 -0.142841787390E+04 0.13566E-04 -0.63411E-05 1056 0.162E-02 0.290E-02
DAV: 4 -0.142841787387E+04 0.29606E-07 -0.36530E-05 856 0.121E-02
29 F= -.14284179E+04 E0= -.14284339E+04 d E =-.476355E-03
trial-energy change: -0.000476 1 .order -0.000430 -0.000557 -0.000302
step: 0.3509(harm= 0.5274) dis= 0.00158 next Energy= -1428.417947 (dE=-0.550E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841796492E+04 -0.91016E-04 -0.24425E-02 896 0.262E-01 0.343E-02
DAV: 2 -0.142841800738E+04 -0.42457E-04 -0.53478E-04 1024 0.346E-02 0.223E-02
DAV: 3 -0.142841800428E+04 0.30970E-05 -0.11139E-05 584 0.756E-03
30 F= -.14284180E+04 E0= -.14284340E+04 d E =-.606761E-03
curvature: -1.36 expect dE=-0.170E-02 dE for cont linesearch -0.676E-04
ZBRENT: increasing intervall
opt : 0.5709 next Energy= -1428.418158 (dE=-0.760E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841795491E+04 0.52468E-04 -0.96182E-02 896 0.521E-01 0.667E-02
DAV: 2 -0.142841811246E+04 -0.15755E-03 -0.20199E-03 1024 0.672E-02 0.439E-02
DAV: 3 -0.142841810198E+04 0.10479E-04 -0.52696E-05 1008 0.144E-02 0.261E-02
DAV: 4 -0.142841810191E+04 0.71414E-07 -0.29389E-05 800 0.111E-02
31 F= -.14284181E+04 E0= -.14284341E+04 d E =-.704392E-03
curvature: -3.08 expect dE=-0.813E-02 dE for cont linesearch -0.694E-05
trial: gam= 1.23101 g(F)= 0.264E-02 g(S)= 0.000E+00 ort =-0.208E-03 (trialstep = 0.189E+00)
search vector abs. value= 0.311E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841832826E+04 -0.22627E-03 -0.11646E-01 896 0.571E-01 0.724E-02
DAV: 2 -0.142841852410E+04 -0.19584E-03 -0.24598E-03 1008 0.736E-02 0.471E-02
DAV: 3 -0.142841851135E+04 0.12745E-04 -0.56944E-05 1016 0.154E-02 0.280E-02
DAV: 4 -0.142841851189E+04 -0.53761E-06 -0.34146E-05 832 0.117E-02
32 F= -.14284185E+04 E0= -.14284345E+04 d E =-.409979E-03
trial-energy change: -0.000410 1 .order -0.000366 -0.000450 -0.000283
step: 0.2837(harm= 0.5083) dis= 0.00155 next Energy= -1428.418589 (dE=-0.487E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841861070E+04 -0.99351E-04 -0.29676E-02 896 0.288E-01 0.374E-02
DAV: 2 -0.142841866116E+04 -0.50459E-04 -0.63342E-04 1016 0.374E-02 0.240E-02
DAV: 3 -0.142841865775E+04 0.34087E-05 -0.12705E-05 648 0.794E-03
33 F= -.14284187E+04 E0= -.14284346E+04 d E =-.555843E-03
curvature: -1.68 expect dE=-0.248E-02 dE for cont linesearch -0.100E-03
ZBRENT: increasing intervall
opt : 0.4737 next Energy= -1428.418890 (dE=-0.789E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841865236E+04 0.88041E-05 -0.11686E-01 896 0.572E-01 0.732E-02
DAV: 2 -0.142841883958E+04 -0.18722E-03 -0.23968E-03 1016 0.727E-02 0.475E-02
DAV: 3 -0.142841882771E+04 0.11871E-04 -0.58638E-05 1016 0.151E-02 0.278E-02
DAV: 4 -0.142841882853E+04 -0.82339E-06 -0.32549E-05 816 0.115E-02
34 F= -.14284188E+04 E0= -.14284348E+04 d E =-.726620E-03
curvature: -3.91 expect dE=-0.699E-02 dE for cont linesearch -0.577E-05
trial: gam= 0.37175 g(F)= 0.179E-02 g(S)= 0.000E+00 ort = 0.214E-03 (trialstep = 0.246E+00)
search vector abs. value= 0.625E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841911060E+04 -0.28289E-03 -0.42659E-02 896 0.350E-01 0.463E-02
DAV: 2 -0.142841919114E+04 -0.80542E-04 -0.10327E-03 1024 0.488E-02 0.308E-02
DAV: 3 -0.142841918333E+04 0.78051E-05 -0.27108E-05 792 0.112E-02
35 F= -.14284192E+04 E0= -.14284352E+04 d E =-.354803E-03
trial-energy change: -0.000355 1 .order -0.000346 -0.000459 -0.000234
step: 0.5019(harm= 0.5019) dis= 0.00109 next Energy= -1428.419297 (dE=-0.469E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841920571E+04 -0.14574E-04 -0.45445E-02 896 0.362E-01 0.501E-02
DAV: 2 -0.142841928223E+04 -0.76512E-04 -0.10342E-03 1032 0.490E-02 0.331E-02
DAV: 3 -0.142841927412E+04 0.81099E-05 -0.30166E-05 824 0.116E-02
36 F= -.14284193E+04 E0= -.14284354E+04 d E =-.445585E-03
curvature: -0.84 expect dE=-0.161E-02 dE for cont linesearch -0.299E-05
trial: gam= 1.29713 g(F)= 0.192E-02 g(S)= 0.000E+00 ort =-0.149E-03 (trialstep = 0.154E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841944709E+04 -0.16487E-03 -0.29760E-02 896 0.291E-01 0.394E-02
DAV: 2 -0.142841949474E+04 -0.47652E-04 -0.61558E-04 1032 0.373E-02 0.260E-02
DAV: 3 -0.142841949080E+04 0.39462E-05 -0.16385E-05 672 0.876E-03
37 F= -.14284195E+04 E0= -.14284356E+04 d E =-.216681E-03
trial-energy change: -0.000217 1 .order -0.000220 -0.000266 -0.000174
step: 0.4454(harm= 0.4454) dis= 0.00140 next Energy= -1428.419659 (dE=-0.384E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841948300E+04 0.11741E-04 -0.10706E-01 896 0.551E-01 0.714E-02
DAV: 2 -0.142841966058E+04 -0.17758E-03 -0.22512E-03 1032 0.711E-02 0.482E-02
DAV: 3 -0.142841964569E+04 0.14892E-04 -0.62441E-05 1040 0.162E-02 0.286E-02
DAV: 4 -0.142841964510E+04 0.59012E-06 -0.33105E-05 840 0.116E-02
38 F= -.14284196E+04 E0= -.14284357E+04 d E =-.370981E-03
curvature: -1.55 expect dE=-0.334E-02 dE for cont linesearch -0.346E-05
trial: gam= 0.74922 g(F)= 0.215E-02 g(S)= 0.000E+00 ort =-0.164E-03 (trialstep = 0.212E+00)
search vector abs. value= 0.867E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841992610E+04 -0.28041E-03 -0.41213E-02 896 0.342E-01 0.452E-02
DAV: 2 -0.142841999719E+04 -0.71092E-04 -0.93558E-04 1040 0.466E-02 0.298E-02
DAV: 3 -0.142841999112E+04 0.60757E-05 -0.27918E-05 784 0.106E-02
39 F= -.14284200E+04 E0= -.14284360E+04 d E =-.346018E-03
trial-energy change: -0.000346 1 .order -0.000338 -0.000431 -0.000245
step: 0.4934(harm= 0.4934) dis= 0.00138 next Energy= -1428.420146 (dE=-0.501E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842002162E+04 -0.24430E-04 -0.71273E-02 896 0.450E-01 0.613E-02
DAV: 2 -0.142842013550E+04 -0.11388E-03 -0.15573E-03 1040 0.602E-02 0.405E-02
DAV: 3 -0.142842012531E+04 0.10192E-04 -0.52862E-05 1016 0.137E-02 0.235E-02
DAV: 4 -0.142842012376E+04 0.15507E-05 -0.20225E-05 624 0.100E-02
40 F= -.14284201E+04 E0= -.14284360E+04 d E =-.478664E-03
curvature: -1.05 expect dE=-0.207E-02 dE for cont linesearch -0.770E-05
trial: gam= 1.01949 g(F)= 0.196E-02 g(S)= 0.000E+00 ort =-0.252E-03 (trialstep = 0.223E+00)
search vector abs. value= 0.105E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842034906E+04 -0.22375E-03 -0.52028E-02 896 0.385E-01 0.506E-02
DAV: 2 -0.142842043863E+04 -0.89569E-04 -0.11492E-03 1032 0.516E-02 0.336E-02
DAV: 3 -0.142842043171E+04 0.69180E-05 -0.32602E-05 824 0.117E-02
41 F= -.14284204E+04 E0= -.14284363E+04 d E =-.307947E-03
trial-energy change: -0.000308 1 .order -0.000303 -0.000379 -0.000227
step: 0.5544(harm= 0.5544) dis= 0.00177 next Energy= -1428.420596 (dE=-0.473E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842039704E+04 0.41588E-04 -0.11441E-01 896 0.572E-01 0.771E-02
DAV: 2 -0.142842057992E+04 -0.18288E-03 -0.24293E-03 1032 0.750E-02 0.512E-02
DAV: 3 -0.142842056603E+04 0.13887E-04 -0.78870E-05 1064 0.171E-02 0.303E-02
DAV: 4 -0.142842056586E+04 0.16357E-06 -0.38495E-05 856 0.125E-02
42 F= -.14284206E+04 E0= -.14284364E+04 d E =-.442103E-03
curvature: -1.70 expect dE=-0.380E-02 dE for cont linesearch -0.154E-04
trial: gam= 1.05158 g(F)= 0.224E-02 g(S)= 0.000E+00 ort =-0.307E-03 (trialstep = 0.230E+00)
search vector abs. value= 0.132E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842077118E+04 -0.20515E-03 -0.74909E-02 896 0.463E-01 0.604E-02
DAV: 2 -0.142842090921E+04 -0.13803E-03 -0.17339E-03 1040 0.624E-02 0.398E-02
DAV: 3 -0.142842089848E+04 0.10736E-04 -0.43184E-05 936 0.134E-02 0.239E-02
DAV: 4 -0.142842089751E+04 0.97247E-06 -0.24742E-05 672 0.105E-02
43 F= -.14284209E+04 E0= -.14284368E+04 d E =-.331641E-03
trial-energy change: -0.000332 1 .order -0.000307 -0.000439 -0.000174
step: 0.3808(harm= 0.3808) dis= 0.00143 next Energy= -1428.420930 (dE=-0.364E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842091229E+04 -0.13807E-04 -0.32430E-02 896 0.304E-01 0.401E-02
DAV: 2 -0.142842097225E+04 -0.59969E-04 -0.75206E-04 1040 0.411E-02 0.261E-02
DAV: 3 -0.142842096743E+04 0.48223E-05 -0.16404E-05 640 0.888E-03
44 F= -.14284210E+04 E0= -.14284370E+04 d E =-.401566E-03
curvature: -1.31 expect dE=-0.210E-02 dE for cont linesearch -0.138E-05
trial: gam= 0.56940 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.260E+00)
search vector abs. value= 0.600E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842122436E+04 -0.25211E-03 -0.44380E-02 896 0.357E-01 0.469E-02
DAV: 2 -0.142842129505E+04 -0.70684E-04 -0.93980E-04 1032 0.467E-02 0.309E-02
DAV: 3 -0.142842128835E+04 0.66954E-05 -0.27016E-05 776 0.108E-02
45 F= -.14284213E+04 E0= -.14284373E+04 d E =-.320919E-03
trial-energy change: -0.000321 1 .order -0.000326 -0.000434 -0.000217
step: 0.5191(harm= 0.5191) dis= 0.00140 next Energy= -1428.421401 (dE=-0.434E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842132529E+04 -0.30244E-04 -0.43936E-02 896 0.355E-01 0.478E-02
DAV: 2 -0.142842139309E+04 -0.67800E-04 -0.91200E-04 1032 0.461E-02 0.312E-02
DAV: 3 -0.142842138676E+04 0.63272E-05 -0.26892E-05 800 0.107E-02
46 F= -.14284214E+04 E0= -.14284374E+04 d E =-.419332E-03
curvature: -0.93 expect dE=-0.123E-02 dE for cont linesearch -0.533E-07
trial: gam= 0.93759 g(F)= 0.132E-02 g(S)= 0.000E+00 ort =-0.185E-04 (trialstep = 0.285E+00)
search vector abs. value= 0.656E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842157270E+04 -0.17961E-03 -0.57353E-02 896 0.403E-01 0.537E-02
DAV: 2 -0.142842166440E+04 -0.91705E-04 -0.12176E-03 1032 0.526E-02 0.350E-02
DAV: 3 -0.142842165609E+04 0.83184E-05 -0.33691E-05 848 0.122E-02
47 F= -.14284217E+04 E0= -.14284376E+04 d E =-.269322E-03
trial-energy change: -0.000269 1 .order -0.000274 -0.000371 -0.000176
step: 0.5436(harm= 0.5436) dis= 0.00161 next Energy= -1428.421741 (dE=-0.354E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842166219E+04 0.22156E-05 -0.46813E-02 896 0.364E-01 0.498E-02
DAV: 2 -0.142842173406E+04 -0.71876E-04 -0.97224E-04 1032 0.471E-02 0.322E-02
DAV: 3 -0.142842172735E+04 0.67104E-05 -0.27494E-05 800 0.111E-02
48 F= -.14284217E+04 E0= -.14284376E+04 d E =-.340590E-03
curvature: -1.37 expect dE=-0.215E-02 dE for cont linesearch -0.112E-07
trial: gam= 1.09346 g(F)= 0.157E-02 g(S)= 0.000E+00 ort =-0.733E-05 (trialstep = 0.235E+00)
search vector abs. value= 0.940E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842193134E+04 -0.19728E-03 -0.55700E-02 896 0.398E-01 0.545E-02
DAV: 2 -0.142842202155E+04 -0.90212E-04 -0.12106E-03 1016 0.531E-02 0.343E-02
DAV: 3 -0.142842201447E+04 0.70860E-05 -0.36738E-05 928 0.118E-02
49 F= -.14284220E+04 E0= -.14284379E+04 d E =-.287112E-03
trial-energy change: -0.000287 1 .order -0.000289 -0.000367 -0.000211
step: 0.5525(harm= 0.5525) dis= 0.00180 next Energy= -1428.422159 (dE=-0.431E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842199636E+04 0.25189E-04 -0.10136E-01 896 0.536E-01 0.737E-02
DAV: 2 -0.142842215975E+04 -0.16338E-03 -0.21962E-03 1016 0.715E-02 0.466E-02
DAV: 3 -0.142842214682E+04 0.12927E-04 -0.68715E-05 1072 0.160E-02 0.271E-02
DAV: 4 -0.142842214651E+04 0.31153E-06 -0.29540E-05 800 0.113E-02
50 F= -.14284221E+04 E0= -.14284381E+04 d E =-.419155E-03
curvature: -1.66 expect dE=-0.272E-02 dE for cont linesearch -0.428E-05
trial: gam= 1.06300 g(F)= 0.164E-02 g(S)= 0.000E+00 ort =-0.156E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842230928E+04 -0.16247E-03 -0.67627E-02 896 0.437E-01 0.580E-02
DAV: 2 -0.142842242372E+04 -0.11444E-03 -0.15058E-03 1008 0.589E-02 0.384E-02
DAV: 3 -0.142842241370E+04 0.10022E-04 -0.43212E-05 976 0.134E-02 0.232E-02
DAV: 4 -0.142842241282E+04 0.88682E-06 -0.24816E-05 688 0.100E-02
51 F= -.14284224E+04 E0= -.14284384E+04 d E =-.266308E-03
trial-energy change: -0.000266 1 .order -0.000243 -0.000346 -0.000140
step: 0.3960(harm= 0.3960) dis= 0.00140 next Energy= -1428.422438 (dE=-0.291E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842242476E+04 -0.11055E-04 -0.31508E-02 896 0.298E-01 0.402E-02
DAV: 2 -0.142842247838E+04 -0.53627E-04 -0.70583E-04 1008 0.404E-02 0.265E-02
DAV: 3 -0.142842247355E+04 0.48367E-05 -0.18307E-05 688 0.923E-03
52 F= -.14284225E+04 E0= -.14284385E+04 d E =-.327039E-03
curvature: -1.61 expect dE=-0.212E-02 dE for cont linesearch -0.181E-05
trial: gam= 0.69269 g(F)= 0.132E-02 g(S)= 0.000E+00 ort = 0.116E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.721E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842269698E+04 -0.21860E-03 -0.51874E-02 896 0.383E-01 0.509E-02
DAV: 2 -0.142842277694E+04 -0.79959E-04 -0.10665E-03 1032 0.496E-02 0.331E-02
DAV: 3 -0.142842276990E+04 0.70450E-05 -0.30073E-05 824 0.114E-02
53 F= -.14284228E+04 E0= -.14284388E+04 d E =-.296348E-03
trial-energy change: -0.000296 1 .order -0.000300 -0.000375 -0.000224
step: 0.6655(harm= 0.6655) dis= 0.00173 next Energy= -1428.422941 (dE=-0.467E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842276148E+04 0.15465E-04 -0.11482E-01 896 0.569E-01 0.754E-02
DAV: 2 -0.142842293952E+04 -0.17805E-03 -0.23459E-03 1032 0.732E-02 0.491E-02
DAV: 3 -0.142842292437E+04 0.15152E-04 -0.68871E-05 1072 0.166E-02 0.282E-02
DAV: 4 -0.142842292364E+04 0.72648E-06 -0.32546E-05 840 0.118E-02
54 F= -.14284229E+04 E0= -.14284388E+04 d E =-.450096E-03
curvature: -1.71 expect dE=-0.293E-02 dE for cont linesearch -0.545E-05
trial: gam= 1.47860 g(F)= 0.172E-02 g(S)= 0.000E+00 ort =-0.152E-03 (trialstep = 0.147E+00)
search vector abs. value= 0.170E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842307768E+04 -0.15331E-03 -0.37015E-02 896 0.322E-01 0.421E-02
DAV: 2 -0.142842313887E+04 -0.61185E-04 -0.77242E-04 1032 0.416E-02 0.271E-02
DAV: 3 -0.142842313419E+04 0.46782E-05 -0.16816E-05 656 0.924E-03
55 F= -.14284231E+04 E0= -.14284390E+04 d E =-.210547E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000211 1 .order -0.000201 -0.000219 -0.000182
step: 0.5877(harm= 0.8646) dis= 0.00238 next Energy= -1428.423569 (dE=-0.645E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842289252E+04 0.24634E-03 -0.32980E-01 896 0.962E-01 0.124E-01
DAV: 2 -0.142842341482E+04 -0.52230E-03 -0.67119E-03 1032 0.122E-01 0.809E-02
DAV: 3 -0.142842337527E+04 0.39546E-04 -0.17156E-04 1096 0.265E-02 0.464E-02
DAV: 4 -0.142842337448E+04 0.79135E-06 -0.80530E-05 992 0.176E-02
56 F= -.14284234E+04 E0= -.14284393E+04 d E =-.450840E-03
curvature: -4.19 expect dE=-0.939E-02 dE for cont linesearch -0.370E-04
ZBRENT: interpolating
opt : 0.4827 next Energy= -1428.423395 (dE=-0.471E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842334552E+04 0.29757E-04 -0.18564E-02 896 0.229E-01 0.274E-02
DAV: 2 -0.142842337339E+04 -0.27871E-04 -0.37943E-04 992 0.292E-02 0.187E-02
DAV: 3 -0.142842337039E+04 0.30028E-05 -0.89222E-06 536 0.615E-03
57 F= -.14284234E+04 E0= -.14284393E+04 d E =-.446743E-03
curvature: -2.31 expect dE=-0.373E-02 dE for cont linesearch -0.537E-05
trial: gam= 0.66497 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.214E+00)
search vector abs. value= 0.941E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842359142E+04 -0.21804E-03 -0.44047E-02 896 0.354E-01 0.441E-02
DAV: 2 -0.142842366792E+04 -0.76493E-04 -0.97108E-04 1008 0.472E-02 0.303E-02
DAV: 3 -0.142842366089E+04 0.70241E-05 -0.24376E-05 768 0.105E-02
58 F= -.14284237E+04 E0= -.14284396E+04 d E =-.290507E-03
trial-energy change: -0.000291 1 .order -0.000292 -0.000375 -0.000210
step: 0.4880(harm= 0.4880) dis= 0.00154 next Energy= -1428.423797 (dE=-0.427E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842368602E+04 -0.18103E-04 -0.70835E-02 896 0.449E-01 0.599E-02
DAV: 2 -0.142842379783E+04 -0.11181E-03 -0.14693E-03 1016 0.582E-02 0.402E-02
DAV: 3 -0.142842378818E+04 0.96471E-05 -0.43285E-05 992 0.134E-02
59 F= -.14284238E+04 E0= -.14284398E+04 d E =-.417795E-03
curvature: -1.31 expect dE=-0.215E-02 dE for cont linesearch -0.450E-07
trial: gam= 1.17365 g(F)= 0.164E-02 g(S)= 0.000E+00 ort =-0.180E-04 (trialstep = 0.174E+00)
search vector abs. value= 0.146E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842396239E+04 -0.16456E-03 -0.44662E-02 896 0.355E-01 0.487E-02
DAV: 2 -0.142842403004E+04 -0.67648E-04 -0.90127E-04 1048 0.458E-02 0.312E-02
DAV: 3 -0.142842402501E+04 0.50291E-05 -0.25071E-05 768 0.103E-02
60 F= -.14284240E+04 E0= -.14284400E+04 d E =-.236828E-03
trial-energy change: -0.000237 1 .order -0.000237 -0.000281 -0.000193
step: 0.5539(harm= 0.5539) dis= 0.00224 next Energy= -1428.424236 (dE=-0.448E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842389040E+04 0.13964E-03 -0.21470E-01 896 0.777E-01 0.102E-01
DAV: 2 -0.142842422967E+04 -0.33927E-03 -0.44115E-03 1040 0.101E-01 0.662E-02
DAV: 3 -0.142842420343E+04 0.26236E-04 -0.12079E-04 1080 0.221E-02 0.387E-02
DAV: 4 -0.142842420375E+04 -0.31648E-06 -0.61846E-05 1000 0.157E-02
61 F= -.14284242E+04 E0= -.14284402E+04 d E =-.415569E-03
curvature: -2.49 expect dE=-0.500E-02 dE for cont linesearch -0.249E-04
ZBRENT: interpolating
opt : 0.4568 next Energy= -1428.424222 (dE=-0.434E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842418502E+04 0.18412E-04 -0.13932E-02 896 0.198E-01 0.240E-02
DAV: 2 -0.142842420546E+04 -0.20434E-04 -0.28677E-04 1000 0.257E-02 0.164E-02
DAV: 3 -0.142842420299E+04 0.24721E-05 -0.75727E-06 504 0.560E-03
62 F= -.14284242E+04 E0= -.14284402E+04 d E =-.414804E-03
curvature: -1.86 expect dE=-0.269E-02 dE for cont linesearch -0.313E-05
trial: gam= 0.66335 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.157E-03 (trialstep = 0.230E+00)
search vector abs. value= 0.806E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842440837E+04 -0.20292E-03 -0.44884E-02 896 0.355E-01 0.448E-02
DAV: 2 -0.142842448366E+04 -0.75285E-04 -0.98229E-04 1032 0.476E-02 0.298E-02
DAV: 3 -0.142842447630E+04 0.73652E-05 -0.24464E-05 760 0.105E-02
63 F= -.14284245E+04 E0= -.14284404E+04 d E =-.273310E-03
trial-energy change: -0.000273 1 .order -0.000276 -0.000357 -0.000195
step: 0.5077(harm= 0.5077) dis= 0.00142 next Energy= -1428.424597 (dE=-0.394E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842449238E+04 -0.87160E-05 -0.63884E-02 896 0.424E-01 0.572E-02
DAV: 2 -0.142842458936E+04 -0.96984E-04 -0.13174E-03 1048 0.553E-02 0.371E-02
DAV: 3 -0.142842458018E+04 0.91813E-05 -0.37664E-05 904 0.127E-02
64 F= -.14284246E+04 E0= -.14284404E+04 d E =-.377194E-03
curvature: -1.32 expect dE=-0.189E-02 dE for cont linesearch -0.308E-06
trial: gam= 1.13862 g(F)= 0.144E-02 g(S)= 0.000E+00 ort =-0.434E-04 (trialstep = 0.195E+00)
search vector abs. value= 0.118E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842474742E+04 -0.15806E-03 -0.44517E-02 896 0.353E-01 0.479E-02
DAV: 2 -0.142842481302E+04 -0.65599E-04 -0.88537E-04 1032 0.451E-02 0.313E-02
DAV: 3 -0.142842480773E+04 0.52916E-05 -0.23226E-05 760 0.106E-02
65 F= -.14284248E+04 E0= -.14284407E+04 d E =-.227550E-03
trial-energy change: -0.000228 1 .order -0.000231 -0.000271 -0.000191
step: 0.6636(harm= 0.6636) dis= 0.00225 next Energy= -1428.425040 (dE=-0.460E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842465294E+04 0.16008E-03 -0.25701E-01 896 0.849E-01 0.110E-01
DAV: 2 -0.142842505172E+04 -0.39878E-03 -0.52214E-03 1032 0.109E-01 0.733E-02
DAV: 3 -0.142842501966E+04 0.32054E-04 -0.14106E-04 1088 0.249E-02 0.434E-02
DAV: 4 -0.142842502075E+04 -0.10829E-05 -0.84507E-05 1000 0.176E-02
66 F= -.14284250E+04 E0= -.14284409E+04 d E =-.440567E-03
curvature: -2.82 expect dE=-0.682E-02 dE for cont linesearch -0.191E-04
trial: gam= 1.51791 g(F)= 0.242E-02 g(S)= 0.000E+00 ort =-0.282E-03 (trialstep = 0.119E+00)
search vector abs. value= 0.287E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842519156E+04 -0.17190E-03 -0.42266E-02 896 0.344E-01 0.467E-02
DAV: 2 -0.142842526362E+04 -0.72059E-04 -0.92451E-04 1032 0.457E-02 0.291E-02
DAV: 3 -0.142842525850E+04 0.51168E-05 -0.20436E-05 712 0.100E-02
67 F= -.14284253E+04 E0= -.14284412E+04 d E =-.237755E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000238 1 .order -0.000222 -0.000236 -0.000208
step: 0.4746(harm= 1.0056) dis= 0.00257 next Energy= -1428.426021 (dE=-0.100E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842497303E+04 0.29059E-03 -0.37531E-01 896 0.102E+00 0.136E-01
DAV: 2 -0.142842558337E+04 -0.61034E-03 -0.79608E-03 1040 0.134E-01 0.861E-02
DAV: 3 -0.142842553835E+04 0.45024E-04 -0.20050E-04 1096 0.283E-02 0.498E-02
DAV: 4 -0.142842553863E+04 -0.28257E-06 -0.99293E-05 1000 0.200E-02
68 F= -.14284255E+04 E0= -.14284415E+04 d E =-.517886E-03
curvature: -4.66 expect dE=-0.126E-01 dE for cont linesearch -0.564E-04
ZBRENT: interpolating
opt : 0.3851 next Energy= -1428.425565 (dE=-0.544E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842549742E+04 0.40929E-04 -0.23491E-02 896 0.257E-01 0.316E-02
DAV: 2 -0.142842553455E+04 -0.37130E-04 -0.49764E-04 1000 0.334E-02 0.212E-02
DAV: 3 -0.142842553075E+04 0.37960E-05 -0.11039E-05 576 0.678E-03
69 F= -.14284255E+04 E0= -.14284415E+04 d E =-.510009E-03
curvature: -2.18 expect dE=-0.412E-02 dE for cont linesearch -0.729E-05
trial: gam= 0.59528 g(F)= 0.189E-02 g(S)= 0.000E+00 ort = 0.310E-03 (trialstep = 0.172E+00)
search vector abs. value= 0.124E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842576477E+04 -0.23022E-03 -0.39351E-02 896 0.333E-01 0.422E-02
DAV: 2 -0.142842583413E+04 -0.69362E-04 -0.88896E-04 1040 0.450E-02 0.279E-02
DAV: 3 -0.142842582798E+04 0.61572E-05 -0.21723E-05 696 0.100E-02
70 F= -.14284258E+04 E0= -.14284418E+04 d E =-.297221E-03
trial-energy change: -0.000297 1 .order -0.000299 -0.000357 -0.000242
step: 0.5317(harm= 0.5317) dis= 0.00185 next Energy= -1428.426083 (dE=-0.552E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842581224E+04 0.21893E-04 -0.16961E-01 896 0.692E-01 0.926E-02
DAV: 2 -0.142842608829E+04 -0.27605E-03 -0.36368E-03 1040 0.915E-02 0.600E-02
DAV: 3 -0.142842606579E+04 0.22497E-04 -0.11010E-04 1088 0.212E-02 0.351E-02
DAV: 4 -0.142842606393E+04 0.18542E-05 -0.50210E-05 944 0.152E-02
71 F= -.14284261E+04 E0= -.14284418E+04 d E =-.533181E-03
curvature: -1.59 expect dE=-0.267E-02 dE for cont linesearch -0.713E-05
trial: gam= 1.12917 g(F)= 0.167E-02 g(S)= 0.000E+00 ort =-0.236E-03 (trialstep = 0.178E+00)
search vector abs. value= 0.170E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842621311E+04 -0.14732E-03 -0.56172E-02 896 0.397E-01 0.527E-02
DAV: 2 -0.142842630716E+04 -0.94047E-04 -0.11966E-03 1032 0.520E-02 0.341E-02
DAV: 3 -0.142842629953E+04 0.76264E-05 -0.28340E-05 792 0.119E-02
72 F= -.14284263E+04 E0= -.14284420E+04 d E =-.235594E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000236 1 .order -0.000222 -0.000251 -0.000193
step: 0.7138(harm= 0.7679) dis= 0.00278 next Energy= -1428.426604 (dE=-0.540E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842570841E+04 0.59874E-03 -0.50106E-01 896 0.119E+00 0.156E-01
DAV: 2 -0.142842650881E+04 -0.80040E-03 -0.10403E-02 1032 0.153E-01 0.102E-01
DAV: 3 -0.142842644506E+04 0.63756E-04 -0.27119E-04 1088 0.342E-02 0.599E-02
DAV: 4 -0.142842644554E+04 -0.48335E-06 -0.15394E-04 992 0.242E-02 0.165E-02
DAV: 5 -0.142842644502E+04 0.52281E-06 -0.25221E-05 752 0.114E-02
73 F= -.14284264E+04 E0= -.14284421E+04 d E =-.381084E-03
curvature: -4.60 expect dE=-0.198E-01 dE for cont linesearch -0.923E-04
ZBRENT: interpolating
opt : 0.5259 next Energy= -1428.426500 (dE=-0.436E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842640211E+04 0.43432E-04 -0.61817E-02 896 0.416E-01 0.531E-02
DAV: 2 -0.142842649889E+04 -0.96781E-04 -0.12898E-03 1016 0.542E-02 0.354E-02
DAV: 3 -0.142842648950E+04 0.93949E-05 -0.32052E-05 840 0.121E-02
74 F= -.14284265E+04 E0= -.14284421E+04 d E =-.425562E-03
curvature: -2.73 expect dE=-0.684E-02 dE for cont linesearch -0.410E-07
trial: gam= 1.24084 g(F)= 0.250E-02 g(S)= 0.000E+00 ort = 0.160E-04 (trialstep = 0.147E+00)
search vector abs. value= 0.287E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842670538E+04 -0.20648E-03 -0.65182E-02 896 0.426E-01 0.519E-02
DAV: 2 -0.142842681846E+04 -0.11308E-03 -0.14133E-03 1008 0.561E-02 0.343E-02
DAV: 3 -0.142842680901E+04 0.94498E-05 -0.30162E-05 856 0.119E-02
75 F= -.14284268E+04 E0= -.14284425E+04 d E =-.319514E-03
trial-energy change: -0.000320 1 .order -0.000320 -0.000370 -0.000270
step: 0.5420(harm= 0.5420) dis= 0.00282 next Energy= -1428.427173 (dE=-0.683E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842647962E+04 0.33884E-03 -0.46489E-01 896 0.114E+00 0.149E-01
DAV: 2 -0.142842722021E+04 -0.74059E-03 -0.95903E-03 1024 0.147E-01 0.961E-02
DAV: 3 -0.142842716309E+04 0.57121E-04 -0.24499E-04 1088 0.320E-02 0.556E-02
DAV: 4 -0.142842716490E+04 -0.18045E-05 -0.12817E-04 1024 0.222E-02 0.150E-02
DAV: 5 -0.142842716451E+04 0.38990E-06 -0.21160E-05 680 0.105E-02
76 F= -.14284272E+04 E0= -.14284430E+04 d E =-.675011E-03
curvature: -3.09 expect dE=-0.778E-02 dE for cont linesearch -0.140E-05
trial: gam= 1.09221 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.178E+00)
search vector abs. value= 0.365E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842735691E+04 -0.19202E-03 -0.11661E-01 896 0.570E-01 0.732E-02
DAV: 2 -0.142842755092E+04 -0.19400E-03 -0.24341E-03 984 0.735E-02 0.486E-02
DAV: 3 -0.142842753638E+04 0.14539E-04 -0.59100E-05 1064 0.166E-02 0.288E-02
DAV: 4 -0.142842753675E+04 -0.37246E-06 -0.35952E-05 904 0.116E-02
77 F= -.14284275E+04 E0= -.14284434E+04 d E =-.372242E-03
trial-energy change: -0.000372 1 .order -0.000341 -0.000426 -0.000256
step: 0.4455(harm= 0.4455) dis= 0.00264 next Energy= -1428.427698 (dE=-0.534E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842741810E+04 0.11827E-03 -0.26574E-01 896 0.860E-01 0.111E-01
DAV: 2 -0.142842785622E+04 -0.43812E-03 -0.55615E-03 984 0.111E-01 0.739E-02
DAV: 3 -0.142842782192E+04 0.34309E-04 -0.13801E-04 1096 0.254E-02 0.441E-02
DAV: 4 -0.142842782302E+04 -0.11077E-05 -0.88130E-05 1008 0.181E-02
78 F= -.14284278E+04 E0= -.14284436E+04 d E =-.658516E-03
curvature: -3.39 expect dE=-0.669E-02 dE for cont linesearch -0.234E-06
trial: gam= 0.58657 g(F)= 0.197E-02 g(S)= 0.000E+00 ort = 0.502E-04 (trialstep = 0.231E+00)
search vector abs. value= 0.146E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842809686E+04 -0.27494E-03 -0.81716E-02 896 0.480E-01 0.646E-02
DAV: 2 -0.142842823935E+04 -0.14249E-03 -0.18159E-03 1040 0.645E-02 0.413E-02
DAV: 3 -0.142842822858E+04 0.10770E-04 -0.48023E-05 1016 0.146E-02 0.245E-02
DAV: 4 -0.142842822875E+04 -0.17094E-06 -0.26296E-05 752 0.106E-02
79 F= -.14284282E+04 E0= -.14284440E+04 d E =-.405726E-03
trial-energy change: -0.000406 1 .order -0.000364 -0.000463 -0.000265
step: 0.3386(harm= 0.5398) dis= 0.00129 next Energy= -1428.428295 (dE=-0.471E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842831331E+04 -0.84730E-04 -0.17688E-02 896 0.223E-01 0.304E-02
DAV: 2 -0.142842834444E+04 -0.31130E-04 -0.39416E-04 1040 0.301E-02 0.191E-02
DAV: 3 -0.142842834188E+04 0.25604E-05 -0.86415E-06 560 0.691E-03
80 F= -.14284283E+04 E0= -.14284441E+04 d E =-.518854E-03
curvature: -1.13 expect dE=-0.836E-03 dE for cont linesearch -0.572E-04
ZBRENT: increasing intervall
opt : 0.5536 next Energy= -1428.428465 (dE=-0.642E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842832017E+04 0.24270E-04 -0.69770E-02 896 0.444E-01 0.596E-02
DAV: 2 -0.142842843448E+04 -0.11432E-03 -0.14943E-03 1048 0.585E-02 0.380E-02
DAV: 3 -0.142842842536E+04 0.91252E-05 -0.40334E-05 936 0.131E-02
81 F= -.14284284E+04 E0= -.14284441E+04 d E =-.602334E-03
curvature: -2.44 expect dE=-0.435E-02 dE for cont linesearch -0.349E-06
trial: gam= 1.15917 g(F)= 0.178E-02 g(S)= 0.000E+00 ort =-0.457E-04 (trialstep = 0.203E+00)
search vector abs. value= 0.213E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842857981E+04 -0.14533E-03 -0.90189E-02 896 0.501E-01 0.680E-02
DAV: 2 -0.142842871877E+04 -0.13896E-03 -0.18406E-03 1008 0.646E-02 0.440E-02
DAV: 3 -0.142842870836E+04 0.10411E-04 -0.54711E-05 1024 0.148E-02 0.255E-02
DAV: 4 -0.142842870900E+04 -0.64076E-06 -0.27011E-05 744 0.107E-02
82 F= -.14284287E+04 E0= -.14284443E+04 d E =-.283639E-03
trial-energy change: -0.000284 1 .order -0.000266 -0.000351 -0.000181
step: 0.4179(harm= 0.4179) dis= 0.00203 next Energy= -1428.428787 (dE=-0.361E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842869524E+04 0.13116E-04 -0.10298E-01 896 0.535E-01 0.700E-02
DAV: 2 -0.142842886804E+04 -0.17280E-03 -0.21895E-03 1000 0.700E-02 0.458E-02
DAV: 3 -0.142842885503E+04 0.13009E-04 -0.57686E-05 1032 0.157E-02 0.272E-02
DAV: 4 -0.142842885522E+04 -0.19486E-06 -0.31548E-05 808 0.112E-02
83 F= -.14284289E+04 E0= -.14284444E+04 d E =-.429864E-03
curvature: -2.57 expect dE=-0.445E-02 dE for cont linesearch -0.207E-05
trial: gam= 0.59273 g(F)= 0.173E-02 g(S)= 0.000E+00 ort = 0.131E-03 (trialstep = 0.246E+00)
search vector abs. value= 0.937E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842909858E+04 -0.24355E-03 -0.60525E-02 896 0.412E-01 0.549E-02
DAV: 2 -0.142842920340E+04 -0.10482E-03 -0.13597E-03 1040 0.560E-02 0.358E-02
DAV: 3 -0.142842919442E+04 0.89781E-05 -0.39508E-05 904 0.133E-02
84 F= -.14284292E+04 E0= -.14284448E+04 d E =-.339204E-03
trial-energy change: -0.000339 1 .order -0.000328 -0.000444 -0.000212
step: 0.4698(harm= 0.4698) dis= 0.00150 next Energy= -1428.429280 (dE=-0.424E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842920354E+04 -0.13835E-06 -0.49530E-02 896 0.373E-01 0.529E-02
DAV: 2 -0.142842927980E+04 -0.76261E-04 -0.10566E-03 1048 0.497E-02 0.341E-02
DAV: 3 -0.142842927254E+04 0.72610E-05 -0.33883E-05 856 0.122E-02
85 F= -.14284293E+04 E0= -.14284450E+04 d E =-.417320E-03
curvature: -1.22 expect dE=-0.166E-02 dE for cont linesearch -0.195E-05
trial: gam= 1.02477 g(F)= 0.136E-02 g(S)= 0.000E+00 ort =-0.123E-03 (trialstep = 0.249E+00)
search vector abs. value= 0.109E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842939812E+04 -0.11832E-03 -0.71481E-02 896 0.446E-01 0.595E-02
DAV: 2 -0.142842951377E+04 -0.11565E-03 -0.14930E-03 1024 0.579E-02 0.388E-02
DAV: 3 -0.142842950453E+04 0.92380E-05 -0.40092E-05 960 0.132E-02
86 F= -.14284295E+04 E0= -.14284453E+04 d E =-.231989E-03
trial-energy change: -0.000232 1 .order -0.000231 -0.000308 -0.000153
step: 0.4954(harm= 0.4954) dis= 0.00177 next Energy= -1428.429579 (dE=-0.307E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842947861E+04 0.35160E-04 -0.70275E-02 896 0.442E-01 0.596E-02
DAV: 2 -0.142842958967E+04 -0.11106E-03 -0.14424E-03 1016 0.570E-02 0.386E-02
DAV: 3 -0.142842958144E+04 0.82329E-05 -0.40368E-05 952 0.130E-02
87 F= -.14284296E+04 E0= -.14284454E+04 d E =-.308895E-03
curvature: -2.19 expect dE=-0.366E-02 dE for cont linesearch -0.901E-08
trial: gam= 0.86127 g(F)= 0.167E-02 g(S)= 0.000E+00 ort =-0.671E-05 (trialstep = 0.298E+00)
search vector abs. value= 0.978E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842978403E+04 -0.19436E-03 -0.93296E-02 896 0.509E-01 0.676E-02
DAV: 2 -0.142842993725E+04 -0.15322E-03 -0.19966E-03 1024 0.671E-02 0.443E-02
DAV: 3 -0.142842992573E+04 0.11515E-04 -0.55482E-05 1048 0.150E-02 0.258E-02
DAV: 4 -0.142842992615E+04 -0.42244E-06 -0.28851E-05 776 0.112E-02
88 F= -.14284299E+04 E0= -.14284457E+04 d E =-.344718E-03
trial-energy change: -0.000345 1 .order -0.000320 -0.000496 -0.000144
step: 0.4197(harm= 0.4197) dis= 0.00137 next Energy= -1428.429931 (dE=-0.349E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842994790E+04 -0.22163E-04 -0.15889E-02 896 0.210E-01 0.279E-02
DAV: 2 -0.142842997641E+04 -0.28511E-04 -0.35648E-04 1024 0.283E-02 0.181E-02
DAV: 3 -0.142842997408E+04 0.23210E-05 -0.75598E-06 560 0.655E-03
89 F= -.14284300E+04 E0= -.14284457E+04 d E =-.392648E-03
curvature: -1.23 expect dE=-0.131E-02 dE for cont linesearch -0.502E-05
trial: gam= 0.55783 g(F)= 0.107E-02 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.322E+00)
search vector abs. value= 0.433E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843016193E+04 -0.18552E-03 -0.50441E-02 896 0.376E-01 0.501E-02
DAV: 2 -0.142843024781E+04 -0.85881E-04 -0.11349E-03 1024 0.510E-02 0.323E-02
DAV: 3 -0.142843024073E+04 0.70771E-05 -0.34735E-05 880 0.114E-02
90 F= -.14284302E+04 E0= -.14284459E+04 d E =-.266649E-03
trial-energy change: -0.000267 1 .order -0.000269 -0.000379 -0.000158
step: 0.5533(harm= 0.5533) dis= 0.00113 next Energy= -1428.430300 (dE=-0.325E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843025666E+04 -0.88462E-05 -0.25657E-02 896 0.268E-01 0.384E-02
DAV: 2 -0.142843029653E+04 -0.39873E-04 -0.55103E-04 1032 0.357E-02 0.243E-02
DAV: 3 -0.142843029320E+04 0.33271E-05 -0.17668E-05 672 0.834E-03
91 F= -.14284303E+04 E0= -.14284460E+04 d E =-.319119E-03
curvature: -1.02 expect dE=-0.104E-02 dE for cont linesearch -0.291E-07
trial: gam= 1.11519 g(F)= 0.102E-02 g(S)= 0.000E+00 ort =-0.111E-04 (trialstep = 0.250E+00)
search vector abs. value= 0.638E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843041092E+04 -0.11439E-03 -0.44845E-02 896 0.351E-01 0.469E-02
DAV: 2 -0.142843048526E+04 -0.74344E-04 -0.97005E-04 1008 0.463E-02 0.304E-02
DAV: 3 -0.142843047968E+04 0.55758E-05 -0.26026E-05 792 0.102E-02
92 F= -.14284305E+04 E0= -.14284462E+04 d E =-.186481E-03
trial-energy change: -0.000186 1 .order -0.000188 -0.000252 -0.000123
step: 0.4900(harm= 0.4900) dis= 0.00129 next Energy= -1428.430540 (dE=-0.247E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843047347E+04 0.11789E-04 -0.41085E-02 896 0.336E-01 0.459E-02
DAV: 2 -0.142843053907E+04 -0.65602E-04 -0.87080E-04 1008 0.440E-02 0.295E-02
DAV: 3 -0.142843053433E+04 0.47395E-05 -0.24510E-05 792 0.978E-03
93 F= -.14284305E+04 E0= -.14284463E+04 d E =-.241130E-03
curvature: -1.55 expect dE=-0.202E-02 dE for cont linesearch -0.521E-07
trial: gam= 1.13234 g(F)= 0.130E-02 g(S)= 0.000E+00 ort =-0.146E-04 (trialstep = 0.201E+00)
search vector abs. value= 0.945E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843067913E+04 -0.14006E-03 -0.43618E-02 896 0.345E-01 0.457E-02
DAV: 2 -0.142843075029E+04 -0.71156E-04 -0.91718E-04 1008 0.448E-02 0.296E-02
DAV: 3 -0.142843074539E+04 0.48973E-05 -0.22379E-05 792 0.960E-03
94 F= -.14284307E+04 E0= -.14284464E+04 d E =-.211060E-03
trial-energy change: -0.000211 1 .order -0.000214 -0.000259 -0.000169
step: 0.5801(harm= 0.5801) dis= 0.00184 next Energy= -1428.430908 (dE=-0.373E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843065272E+04 0.97567E-04 -0.15506E-01 896 0.650E-01 0.840E-02
DAV: 2 -0.142843091149E+04 -0.25877E-03 -0.32915E-03 1016 0.846E-02 0.548E-02
DAV: 3 -0.142843089364E+04 0.17853E-04 -0.82873E-05 1072 0.178E-02 0.321E-02
DAV: 4 -0.142843089479E+04 -0.11490E-05 -0.45150E-05 904 0.134E-02
95 F= -.14284309E+04 E0= -.14284465E+04 d E =-.360453E-03
curvature: -2.13 expect dE=-0.364E-02 dE for cont linesearch -0.125E-04
trial: gam= 1.34128 g(F)= 0.171E-02 g(S)= 0.000E+00 ort =-0.235E-03 (trialstep = 0.145E+00)
search vector abs. value= 0.181E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843103105E+04 -0.13741E-03 -0.43403E-02 896 0.343E-01 0.442E-02
DAV: 2 -0.142843110769E+04 -0.76643E-04 -0.93806E-04 992 0.448E-02 0.287E-02
DAV: 3 -0.142843110265E+04 0.50426E-05 -0.18884E-05 760 0.955E-03
96 F= -.14284311E+04 E0= -.14284467E+04 d E =-.207866E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000208 1 .order -0.000193 -0.000202 -0.000184
step: 0.5792(harm= 1.6342) dis= 0.00255 next Energy= -1428.432032 (dE=-0.114E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843078287E+04 0.32483E-03 -0.38562E-01 896 0.102E+00 0.129E-01
DAV: 2 -0.142843143218E+04 -0.64931E-03 -0.81083E-03 992 0.132E-01 0.852E-02
DAV: 3 -0.142843138935E+04 0.42828E-04 -0.18961E-04 1096 0.272E-02 0.496E-02
DAV: 4 -0.142843139282E+04 -0.34659E-05 -0.10288E-04 1000 0.201E-02 0.130E-02
DAV: 5 -0.142843139295E+04 -0.13052E-06 -0.17283E-05 664 0.912E-03
97 F= -.14284314E+04 E0= -.14284470E+04 d E =-.498161E-03
curvature: -5.29 expect dE=-0.111E-01 dE for cont linesearch -0.553E-07
trial: gam= 1.09092 g(F)= 0.211E-02 g(S)= 0.000E+00 ort =-0.138E-04 (trialstep = 0.178E+00)
search vector abs. value= 0.236E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843157012E+04 -0.17731E-03 -0.86088E-02 896 0.484E-01 0.609E-02
DAV: 2 -0.142843172404E+04 -0.15391E-03 -0.18798E-03 992 0.632E-02 0.401E-02
DAV: 3 -0.142843171435E+04 0.96854E-05 -0.41122E-05 952 0.129E-02
98 F= -.14284317E+04 E0= -.14284474E+04 d E =-.321405E-03
trial-energy change: -0.000321 1 .order -0.000312 -0.000372 -0.000252
step: 0.5506(harm= 0.5506) dis= 0.00294 next Energy= -1428.431969 (dE=-0.576E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843135666E+04 0.36737E-03 -0.37703E-01 896 0.101E+00 0.129E-01
DAV: 2 -0.142843199326E+04 -0.63659E-03 -0.80045E-03 992 0.131E-01 0.853E-02
DAV: 3 -0.142843195085E+04 0.42406E-04 -0.19541E-04 1088 0.271E-02 0.496E-02
DAV: 4 -0.142843195333E+04 -0.24758E-05 -0.95979E-05 1016 0.196E-02
99 F= -.14284320E+04 E0= -.14284477E+04 d E =-.560380E-03
curvature: -3.10 expect dE=-0.774E-02 dE for cont linesearch -0.446E-04
ZBRENT: interpolating
opt : 0.4420 next Energy= -1428.431985 (dE=-0.592E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843189794E+04 0.52906E-04 -0.31679E-02 896 0.294E-01 0.351E-02
DAV: 2 -0.142843195033E+04 -0.52383E-04 -0.68207E-04 976 0.382E-02 0.243E-02
DAV: 3 -0.142843194543E+04 0.49018E-05 -0.14481E-05 688 0.755E-03
100 F= -.14284319E+04 E0= -.14284477E+04 d E =-.552480E-03
curvature: -2.20 expect dE=-0.346E-02 dE for cont linesearch -0.807E-05
trial: gam= 0.70719 g(F)= 0.157E-02 g(S)= 0.000E+00 ort = 0.294E-03 (trialstep = 0.230E+00)
search vector abs. value= 0.138E-01