Stage_1/0.005_+e3 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 0.393668329916E+04 0.39367E+04 -0.28993E+05 896 0.111E+03
DAV: 2 -0.105441368677E+04 -0.49911E+04 -0.48037E+04 1144 0.297E+02
DAV: 3 -0.152553808586E+04 -0.47112E+03 -0.46621E+03 1032 0.966E+01
DAV: 4 -0.153752014844E+04 -0.11982E+02 -0.11929E+02 1096 0.166E+01
DAV: 5 -0.153791130872E+04 -0.39116E+00 -0.39052E+00 1120 0.279E+00 0.624E+01
DAV: 6 -0.144820573672E+04 0.89706E+02 -0.17275E+02 1008 0.196E+01 0.340E+01
DAV: 7 -0.143046097294E+04 0.17745E+02 -0.47650E+01 1064 0.113E+01 0.159E+01
DAV: 8 -0.142862358058E+04 0.18374E+01 -0.10628E+01 1048 0.497E+00 0.580E+00
DAV: 9 -0.142857070542E+04 0.52875E-01 -0.13426E+00 1056 0.237E+00 0.200E+00
DAV: 10 -0.142856627643E+04 0.44290E-02 -0.35106E-01 984 0.114E+00 0.744E-01
DAV: 11 -0.142857256300E+04 -0.62866E-02 -0.88875E-02 1032 0.514E-01 0.408E-01
DAV: 12 -0.142857347804E+04 -0.91503E-03 -0.12738E-02 1000 0.249E-01 0.234E-01
DAV: 13 -0.142857253326E+04 0.94477E-03 -0.63176E-03 968 0.214E-01 0.112E-01
DAV: 14 -0.142857086320E+04 0.16701E-02 -0.33444E-03 1072 0.155E-01 0.687E-02
DAV: 15 -0.142857030285E+04 0.56035E-03 -0.14151E-03 1040 0.875E-02 0.420E-02
DAV: 16 -0.142857012306E+04 0.17979E-03 -0.24762E-04 1056 0.389E-02 0.255E-02
DAV: 17 -0.142857004609E+04 0.76976E-04 -0.38515E-05 1000 0.267E-02 0.126E-02
DAV: 18 -0.142857001401E+04 0.32075E-04 -0.24704E-05 928 0.239E-02 0.719E-03
DAV: 19 -0.142857000327E+04 0.10738E-04 -0.37790E-05 1024 0.186E-02 0.565E-03
DAV: 20 -0.142856999980E+04 0.34750E-05 -0.15437E-05 744 0.965E-03
1 F= -.14285700E+04 E0= -.14285866E+04 d E =-.142857E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.111E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840333513E+04 0.16667E+00 -0.20097E+01 912 0.747E+00 0.130E+00
DAV: 2 -0.142845415136E+04 -0.50816E-01 -0.72233E-01 1096 0.122E+00 0.795E-01
DAV: 3 -0.142844464263E+04 0.95087E-02 -0.23093E-02 1056 0.294E-01 0.471E-01
DAV: 4 -0.142844225918E+04 0.23834E-02 -0.12531E-02 1024 0.217E-01 0.170E-01
DAV: 5 -0.142844226714E+04 -0.79597E-05 -0.27565E-03 1072 0.102E-01 0.855E-02
DAV: 6 -0.142844224894E+04 0.18197E-04 -0.50593E-04 1032 0.413E-02 0.402E-02
DAV: 7 -0.142844222143E+04 0.27512E-04 -0.99831E-05 1008 0.191E-02 0.203E-02
DAV: 8 -0.142844221499E+04 0.64372E-05 -0.26377E-05 808 0.111E-02
2 F= -.14284422E+04 E0= -.14284585E+04 d E =0.127785E+00
trial-energy change: 0.127785 1 .order 0.131904 -0.111104 0.374912
step: 0.2378(harm= 0.2286) dis= 0.00551 next Energy= -1428.583267 (dE=-0.133E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142856007201E+04 -0.11785E+00 -0.11661E+01 912 0.566E+00 0.991E-01
DAV: 2 -0.142859020957E+04 -0.30138E-01 -0.43490E-01 1088 0.948E-01 0.613E-01
DAV: 3 -0.142858474247E+04 0.54671E-02 -0.13598E-02 1048 0.224E-01 0.379E-01
DAV: 4 -0.142858330447E+04 0.14380E-02 -0.77462E-03 1024 0.167E-01 0.143E-01
DAV: 5 -0.142858329585E+04 0.86225E-05 -0.16317E-03 1056 0.798E-02 0.688E-02
DAV: 6 -0.142858328467E+04 0.11177E-04 -0.33713E-04 1016 0.338E-02 0.312E-02
DAV: 7 -0.142858326739E+04 0.17284E-04 -0.64065E-05 1008 0.154E-02 0.164E-02
DAV: 8 -0.142858326229E+04 0.51008E-05 -0.14955E-05 648 0.818E-03
3 F= -.14285833E+04 E0= -.14285996E+04 d E =-.132625E-01
curvature: -0.11 expect dE=-0.549E-02 dE for cont linesearch -0.336E-07
trial: gam= 0.43398 g(F)= 0.480E-01 g(S)= 0.000E+00 ort =-0.181E-03 (trialstep = 0.848E+00)
search vector abs. value= 0.688E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142858877437E+04 -0.55070E-02 -0.47177E+00 896 0.372E+00 0.590E-01
DAV: 2 -0.142859847359E+04 -0.96992E-02 -0.13259E-01 1032 0.552E-01 0.403E-01
DAV: 3 -0.142859684558E+04 0.16280E-02 -0.49427E-03 1040 0.150E-01 0.253E-01
DAV: 4 -0.142859657234E+04 0.27324E-03 -0.38620E-03 1008 0.111E-01 0.912E-02
DAV: 5 -0.142859657998E+04 -0.76414E-05 -0.52895E-04 1072 0.469E-02 0.458E-02
DAV: 6 -0.142859657759E+04 0.23879E-05 -0.12903E-04 1048 0.215E-02 0.243E-02
DAV: 7 -0.142859657297E+04 0.46197E-05 -0.25277E-05 768 0.104E-02
4 F= -.14285966E+04 E0= -.14286132E+04 d E =-.133107E-01
trial-energy change: -0.013311 1 .order -0.013102 -0.040647 0.014443
step: 0.6290(harm= 0.6254) dis= 0.00920 next Energy= -1428.598431 (dE=-0.152E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142859791943E+04 -0.13418E-02 -0.31300E-01 912 0.958E-01 0.152E-01
DAV: 2 -0.142859853506E+04 -0.61563E-03 -0.87570E-03 1032 0.142E-01 0.103E-01
DAV: 3 -0.142859842370E+04 0.11136E-03 -0.32501E-04 1040 0.386E-02 0.653E-02
DAV: 4 -0.142859840493E+04 0.18768E-04 -0.26037E-04 1016 0.289E-02 0.239E-02
DAV: 5 -0.142859840447E+04 0.46506E-06 -0.33979E-05 816 0.120E-02
5 F= -.14285984E+04 E0= -.14286150E+04 d E =-.151422E-01
curvature: -0.45 expect dE=-0.191E-01 dE for cont linesearch -0.280E-08
trial: gam= 0.87937 g(F)= 0.426E-01 g(S)= 0.000E+00 ort = 0.207E-04 (trialstep = 0.577E+00)
search vector abs. value= 0.958E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142859118748E+04 0.72175E-02 -0.35217E+00 896 0.318E+00 0.496E-01
DAV: 2 -0.142859773903E+04 -0.65516E-02 -0.96591E-02 1064 0.455E-01 0.291E-01
DAV: 3 -0.142859670554E+04 0.10335E-02 -0.31675E-03 1048 0.112E-01 0.172E-01
DAV: 4 -0.142859656398E+04 0.14157E-03 -0.20170E-03 1032 0.798E-02 0.627E-02
DAV: 5 -0.142859656549E+04 -0.15165E-05 -0.29636E-04 1032 0.333E-02 0.294E-02
DAV: 6 -0.142859656441E+04 0.10857E-05 -0.58036E-05 1008 0.139E-02
6 F= -.14285966E+04 E0= -.14286133E+04 d E =0.184006E-02
trial-energy change: 0.001840 1 .order 0.002049 -0.024584 0.028683
step: 0.2698(harm= 0.2664) dis= 0.00479 next Energy= -1428.604171 (dE=-0.577E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860267145E+04 -0.61060E-02 -0.99674E-01 896 0.169E+00 0.264E-01
DAV: 2 -0.142860450035E+04 -0.18289E-02 -0.27795E-02 1064 0.244E-01 0.155E-01
DAV: 3 -0.142860419844E+04 0.30191E-03 -0.89933E-04 1056 0.599E-02 0.927E-02
DAV: 4 -0.142860415750E+04 0.40938E-04 -0.59940E-04 1032 0.432E-02 0.345E-02
DAV: 5 -0.142860415857E+04 -0.10694E-05 -0.86758E-05 1000 0.180E-02
7 F= -.14286042E+04 E0= -.14286208E+04 d E =-.575411E-02
curvature: -0.30 expect dE=-0.261E-02 dE for cont linesearch -0.204E-06
trial: gam= 0.21047 g(F)= 0.871E-02 g(S)= 0.000E+00 ort =-0.256E-03 (trialstep = 0.516E+00)
search vector abs. value= 0.128E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860561160E+04 -0.14541E-02 -0.36973E-01 896 0.104E+00 0.142E-01
DAV: 2 -0.142860631845E+04 -0.70685E-03 -0.95843E-03 1056 0.150E-01 0.903E-02
DAV: 3 -0.142860624587E+04 0.72580E-04 -0.38764E-04 1056 0.354E-02 0.535E-02
DAV: 4 -0.142860622587E+04 0.19996E-04 -0.11198E-04 1024 0.212E-02 0.189E-02
DAV: 5 -0.142860622551E+04 0.36364E-06 -0.19722E-05 664 0.996E-03
8 F= -.14286062E+04 E0= -.14286229E+04 d E =-.206694E-02
trial-energy change: -0.002067 1 .order -0.002059 -0.004464 0.000346
step: 0.4787(harm= 0.4787) dis= 0.00156 next Energy= -1428.606230 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860623526E+04 -0.93880E-05 -0.19037E-03 912 0.746E-02 0.103E-02
DAV: 2 -0.142860623741E+04 -0.21452E-05 -0.46558E-05 848 0.110E-02
9 F= -.14286062E+04 E0= -.14286229E+04 d E =-.207883E-02
curvature: -0.36 expect dE=-0.241E-02 dE for cont linesearch -0.885E-08
trial: gam= 0.76908 g(F)= 0.677E-02 g(S)= 0.000E+00 ort = 0.179E-04 (trialstep = 0.454E+00)
search vector abs. value= 0.144E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860756801E+04 -0.13327E-02 -0.32351E-01 896 0.970E-01 0.126E-01
DAV: 2 -0.142860813495E+04 -0.56694E-03 -0.73015E-03 1064 0.129E-01 0.818E-02
DAV: 3 -0.142860808858E+04 0.46372E-04 -0.23723E-04 1064 0.300E-02 0.501E-02
DAV: 4 -0.142860807779E+04 0.10783E-04 -0.10358E-04 992 0.193E-02 0.166E-02
DAV: 5 -0.142860807812E+04 -0.32503E-06 -0.17326E-05 624 0.966E-03
10 F= -.14286081E+04 E0= -.14286248E+04 d E =-.184071E-02
trial-energy change: -0.001841 1 .order -0.001842 -0.003078 -0.000606
step: 0.5648(harm= 0.5648) dis= 0.00223 next Energy= -1428.608154 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860812225E+04 -0.44452E-04 -0.19482E-02 912 0.238E-01 0.322E-02
DAV: 2 -0.142860815838E+04 -0.36133E-04 -0.44705E-04 1072 0.317E-02 0.203E-02
DAV: 3 -0.142860815582E+04 0.25577E-05 -0.11837E-05 576 0.741E-03
11 F= -.14286082E+04 E0= -.14286249E+04 d E =-.191842E-02
curvature: -0.60 expect dE=-0.411E-02 dE for cont linesearch -0.252E-06
trial: gam= 1.01084 g(F)= 0.686E-02 g(S)= 0.000E+00 ort = 0.778E-04 (trialstep = 0.315E+00)
search vector abs. value= 0.217E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860903404E+04 -0.87566E-03 -0.25901E-01 896 0.868E-01 0.115E-01
DAV: 2 -0.142860955495E+04 -0.52091E-03 -0.63639E-03 1056 0.119E-01 0.713E-02
DAV: 3 -0.142860952268E+04 0.32265E-04 -0.18986E-04 1048 0.264E-02 0.439E-02
DAV: 4 -0.142860951792E+04 0.47667E-05 -0.73100E-05 1016 0.185E-02
12 F= -.14286095E+04 E0= -.14286264E+04 d E =-.136210E-02
trial-energy change: -0.001362 1 .order -0.001333 -0.002187 -0.000479
step: 0.4039(harm= 0.4039) dis= 0.00217 next Energy= -1428.609556 (dE=-0.140E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860956013E+04 -0.37446E-04 -0.20384E-02 912 0.243E-01 0.364E-02
DAV: 2 -0.142860959988E+04 -0.39755E-04 -0.50219E-04 1064 0.339E-02 0.215E-02
DAV: 3 -0.142860959727E+04 0.26137E-05 -0.14406E-05 616 0.814E-03
13 F= -.14286096E+04 E0= -.14286264E+04 d E =-.144145E-02
curvature: -0.63 expect dE=-0.243E-02 dE for cont linesearch -0.145E-05
trial: gam= 0.54567 g(F)= 0.384E-02 g(S)= 0.000E+00 ort = 0.223E-03 (trialstep = 0.333E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861033602E+04 -0.73614E-03 -0.12937E-01 896 0.609E-01 0.822E-02
DAV: 2 -0.142861056768E+04 -0.23166E-03 -0.29917E-03 1024 0.830E-02 0.516E-02
DAV: 3 -0.142861055071E+04 0.16969E-04 -0.89416E-05 1080 0.189E-02 0.312E-02
DAV: 4 -0.142861054897E+04 0.17424E-05 -0.43423E-05 960 0.134E-02
14 F= -.14286105E+04 E0= -.14286274E+04 d E =-.951697E-03
trial-energy change: -0.000952 1 .order -0.000936 -0.001319 -0.000553
step: 0.5736(harm= 0.5736) dis= 0.00247 next Energy= -1428.610733 (dE=-0.114E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861066159E+04 -0.11088E-03 -0.67745E-02 896 0.441E-01 0.609E-02
DAV: 2 -0.142861078515E+04 -0.12355E-03 -0.15908E-03 1032 0.609E-02 0.378E-02
DAV: 3 -0.142861077627E+04 0.88805E-05 -0.46579E-05 960 0.143E-02
15 F= -.14286108E+04 E0= -.14286276E+04 d E =-.117900E-02
curvature: -0.76 expect dE=-0.259E-02 dE for cont linesearch -0.217E-05
trial: gam= 0.86450 g(F)= 0.338E-02 g(S)= 0.000E+00 ort = 0.173E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861143657E+04 -0.65142E-03 -0.15389E-01 896 0.660E-01 0.896E-02
DAV: 2 -0.142861169009E+04 -0.25352E-03 -0.33272E-03 1032 0.866E-02 0.549E-02
DAV: 3 -0.142861167550E+04 0.14587E-04 -0.10381E-04 1064 0.188E-02 0.322E-02
DAV: 4 -0.142861167438E+04 0.11218E-05 -0.39775E-05 912 0.137E-02
16 F= -.14286117E+04 E0= -.14286285E+04 d E =-.898112E-03
trial-energy change: -0.000898 1 .order -0.000870 -0.001228 -0.000512
step: 0.5958(harm= 0.5958) dis= 0.00253 next Energy= -1428.611829 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861177420E+04 -0.98700E-04 -0.78831E-02 896 0.472E-01 0.643E-02
DAV: 2 -0.142861190876E+04 -0.13456E-03 -0.17476E-03 1040 0.631E-02 0.383E-02
DAV: 3 -0.142861190131E+04 0.74585E-05 -0.51650E-05 992 0.140E-02
17 F= -.14286119E+04 E0= -.14286287E+04 d E =-.112504E-02
curvature: -0.98 expect dE=-0.375E-02 dE for cont linesearch -0.375E-05
trial: gam= 1.12431 g(F)= 0.384E-02 g(S)= 0.000E+00 ort = 0.211E-03 (trialstep = 0.243E+00)
search vector abs. value= 0.189E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861247828E+04 -0.56952E-03 -0.12305E-01 896 0.588E-01 0.817E-02
DAV: 2 -0.142861268525E+04 -0.20697E-03 -0.26949E-03 1032 0.775E-02 0.500E-02
DAV: 3 -0.142861267246E+04 0.12793E-04 -0.80757E-05 1064 0.171E-02 0.289E-02
DAV: 4 -0.142861267095E+04 0.15094E-05 -0.33844E-05 808 0.127E-02
18 F= -.14286127E+04 E0= -.14286295E+04 d E =-.769643E-03
trial-energy change: -0.000770 1 .order -0.000743 -0.000990 -0.000496
step: 0.4863(harm= 0.4863) dis= 0.00250 next Energy= -1428.612893 (dE=-0.992E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861277608E+04 -0.10362E-03 -0.12493E-01 896 0.592E-01 0.802E-02
DAV: 2 -0.142861299837E+04 -0.22229E-03 -0.28202E-03 1032 0.794E-02 0.482E-02
DAV: 3 -0.142861298503E+04 0.13340E-04 -0.77504E-05 1056 0.175E-02 0.291E-02
DAV: 4 -0.142861298307E+04 0.19604E-05 -0.35435E-05 872 0.133E-02
19 F= -.14286130E+04 E0= -.14286299E+04 d E =-.108176E-02
curvature: -1.13 expect dE=-0.406E-02 dE for cont linesearch -0.202E-05
trial: gam= 0.94048 g(F)= 0.360E-02 g(S)= 0.000E+00 ort = 0.184E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.207E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861354326E+04 -0.55824E-03 -0.15502E-01 896 0.658E-01 0.887E-02
DAV: 2 -0.142861380836E+04 -0.26510E-03 -0.33785E-03 1008 0.869E-02 0.550E-02
DAV: 3 -0.142861379148E+04 0.16880E-04 -0.98713E-05 1072 0.192E-02 0.327E-02
DAV: 4 -0.142861378945E+04 0.20285E-05 -0.43205E-05 944 0.136E-02
20 F= -.14286138E+04 E0= -.14286307E+04 d E =-.806388E-03
trial-energy change: -0.000806 1 .order -0.000762 -0.001005 -0.000518
step: 0.4188(harm= 0.5506) dis= 0.00212 next Energy= -1428.613945 (dE=-0.962E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861395672E+04 -0.16523E-03 -0.50511E-02 896 0.376E-01 0.519E-02
DAV: 2 -0.142861404408E+04 -0.87366E-04 -0.11072E-03 1024 0.498E-02 0.316E-02
DAV: 3 -0.142861403860E+04 0.54878E-05 -0.29685E-05 800 0.110E-02
21 F= -.14286140E+04 E0= -.14286309E+04 d E =-.105553E-02
curvature: -1.19 expect dE=-0.289E-02 dE for cont linesearch -0.753E-04
ZBRENT: increasing intervall
opt : 0.7229 next Energy= -1428.614145 (dE=-0.116E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861376974E+04 0.27434E-03 -0.20037E-01 896 0.749E-01 0.102E-01
DAV: 2 -0.142861409996E+04 -0.33022E-03 -0.42551E-03 1016 0.975E-02 0.638E-02
DAV: 3 -0.142861407830E+04 0.21663E-04 -0.12958E-04 1072 0.216E-02 0.372E-02
DAV: 4 -0.142861407575E+04 0.25530E-05 -0.53755E-05 1000 0.152E-02
22 F= -.14286141E+04 E0= -.14286309E+04 d E =-.109268E-02
curvature: -1.68 expect dE=-0.122E-01 dE for cont linesearch -0.101E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5728 next Energy= -1428.614160 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861405835E+04 0.19952E-04 -0.48841E-02 896 0.370E-01 0.465E-02
DAV: 2 -0.142861414030E+04 -0.81955E-04 -0.10556E-03 1000 0.485E-02 0.305E-02
DAV: 3 -0.142861413387E+04 0.64347E-05 -0.28835E-05 808 0.105E-02
23 F= -.14286141E+04 E0= -.14286310E+04 d E =-.115080E-02
curvature: -1.39 expect dE=-0.608E-02 dE for cont linesearch -0.845E-06
trial: gam= 1.29853 g(F)= 0.438E-02 g(S)= 0.000E+00 ort = 0.112E-03 (trialstep = 0.172E+00)
search vector abs. value= 0.396E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861458049E+04 -0.44019E-03 -0.11976E-01 896 0.579E-01 0.726E-02
DAV: 2 -0.142861479222E+04 -0.21173E-03 -0.26238E-03 1000 0.765E-02 0.472E-02
DAV: 3 -0.142861477726E+04 0.14961E-04 -0.63821E-05 1056 0.164E-02 0.288E-02
DAV: 4 -0.142861477470E+04 0.25652E-05 -0.33901E-05 840 0.122E-02
24 F= -.14286148E+04 E0= -.14286317E+04 d E =-.640827E-03
trial-energy change: -0.000641 1 .order -0.000628 -0.000775 -0.000480
step: 0.4499(harm= 0.4499) dis= 0.00336 next Energy= -1428.615151 (dE=-0.102E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861477172E+04 0.55371E-05 -0.31347E-01 896 0.936E-01 0.124E-01
DAV: 2 -0.142861529813E+04 -0.52641E-03 -0.67008E-03 1016 0.122E-01 0.789E-02
DAV: 3 -0.142861526291E+04 0.35226E-04 -0.17173E-04 1064 0.268E-02 0.474E-02
DAV: 4 -0.142861526041E+04 0.24956E-05 -0.90583E-05 1008 0.198E-02
25 F= -.14286153E+04 E0= -.14286321E+04 d E =-.112654E-02
curvature: -1.97 expect dE=-0.704E-02 dE for cont linesearch -0.210E-05
trial: gam= 0.66470 g(F)= 0.357E-02 g(S)= 0.000E+00 ort = 0.205E-03 (trialstep = 0.227E+00)
search vector abs. value= 0.213E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861581125E+04 -0.54834E-03 -0.10742E-01 896 0.548E-01 0.751E-02
DAV: 2 -0.142861598588E+04 -0.17463E-03 -0.23016E-03 1040 0.723E-02 0.474E-02
DAV: 3 -0.142861597360E+04 0.12278E-04 -0.65788E-05 1072 0.160E-02 0.280E-02
DAV: 4 -0.142861597318E+04 0.42283E-06 -0.32782E-05 800 0.119E-02
26 F= -.14286160E+04 E0= -.14286329E+04 d E =-.712767E-03
trial-energy change: -0.000713 1 .order -0.000675 -0.000843 -0.000506
step: 0.5683(harm= 0.5683) dis= 0.00357 next Energy= -1428.616315 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861602199E+04 -0.48386E-04 -0.24191E-01 896 0.822E-01 0.110E-01
DAV: 2 -0.142861641750E+04 -0.39552E-03 -0.51479E-03 1024 0.108E-01 0.701E-02
DAV: 3 -0.142861638865E+04 0.28858E-04 -0.14416E-04 1072 0.235E-02 0.415E-02
DAV: 4 -0.142861638656E+04 0.20831E-05 -0.74363E-05 1000 0.177E-02
27 F= -.14286164E+04 E0= -.14286333E+04 d E =-.112615E-02
curvature: -1.63 expect dE=-0.640E-02 dE for cont linesearch -0.291E-05
trial: gam= 1.25093 g(F)= 0.392E-02 g(S)= 0.000E+00 ort =-0.195E-03 (trialstep = 0.171E+00)
search vector abs. value= 0.368E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861679500E+04 -0.40635E-03 -0.10184E-01 896 0.534E-01 0.715E-02
DAV: 2 -0.142861696282E+04 -0.16782E-03 -0.21372E-03 1008 0.692E-02 0.458E-02
DAV: 3 -0.142861695256E+04 0.10253E-04 -0.58496E-05 1056 0.153E-02 0.272E-02
DAV: 4 -0.142861695272E+04 -0.16169E-06 -0.28529E-05 768 0.113E-02
28 F= -.14286170E+04 E0= -.14286339E+04 d E =-.566161E-03
trial-energy change: -0.000566 1 .order -0.000527 -0.000629 -0.000425
step: 0.5286(harm= 0.5286) dis= 0.00458 next Energy= -1428.617358 (dE=-0.971E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861671595E+04 0.23661E-03 -0.44258E-01 896 0.111E+00 0.145E-01
DAV: 2 -0.142861743772E+04 -0.72177E-03 -0.91862E-03 1000 0.143E-01 0.943E-02
DAV: 3 -0.142861739018E+04 0.47537E-04 -0.25215E-04 1088 0.309E-02 0.555E-02
DAV: 4 -0.142861738804E+04 0.21423E-05 -0.11794E-04 1032 0.225E-02 0.176E-02
DAV: 5 -0.142861738707E+04 0.96690E-06 -0.21404E-05 680 0.103E-02
29 F= -.14286174E+04 E0= -.14286343E+04 d E =-.100051E-02
curvature: -2.65 expect dE=-0.118E-01 dE for cont linesearch -0.638E-05
trial: gam= 1.09861 g(F)= 0.447E-02 g(S)= 0.000E+00 ort =-0.298E-03 (trialstep = 0.185E+00)
search vector abs. value= 0.482E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861777322E+04 -0.38518E-03 -0.15874E-01 896 0.664E-01 0.867E-02
DAV: 2 -0.142861804109E+04 -0.26786E-03 -0.33210E-03 1000 0.852E-02 0.552E-02
DAV: 3 -0.142861802555E+04 0.15533E-04 -0.82176E-05 1064 0.183E-02 0.328E-02
DAV: 4 -0.142861802570E+04 -0.14690E-06 -0.38874E-05 904 0.135E-02
30 F= -.14286180E+04 E0= -.14286349E+04 d E =-.638626E-03
trial-energy change: -0.000639 1 .order -0.000607 -0.000767 -0.000448
step: 0.4449(harm= 0.4449) dis= 0.00451 next Energy= -1428.618309 (dE=-0.922E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861794524E+04 0.80315E-04 -0.31222E-01 896 0.932E-01 0.123E-01
DAV: 2 -0.142861845575E+04 -0.51052E-03 -0.64627E-03 1000 0.119E-01 0.780E-02
DAV: 3 -0.142861842490E+04 0.30853E-04 -0.16821E-04 1072 0.260E-02 0.461E-02
DAV: 4 -0.142861842452E+04 0.37989E-06 -0.75678E-05 1032 0.190E-02
31 F= -.14286184E+04 E0= -.14286353E+04 d E =-.103745E-02
curvature: -2.59 expect dE=-0.803E-02 dE for cont linesearch -0.576E-06
trial: gam= 0.49312 g(F)= 0.310E-02 g(S)= 0.000E+00 ort = 0.104E-03 (trialstep = 0.237E+00)
search vector abs. value= 0.149E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861890285E+04 -0.47795E-03 -0.84159E-02 896 0.486E-01 0.661E-02
DAV: 2 -0.142861904442E+04 -0.14157E-03 -0.18109E-03 1024 0.639E-02 0.417E-02
DAV: 3 -0.142861903421E+04 0.10209E-04 -0.54672E-05 1032 0.141E-02 0.242E-02
DAV: 4 -0.142861903335E+04 0.86383E-06 -0.21428E-05 632 0.103E-02
32 F= -.14286190E+04 E0= -.14286359E+04 d E =-.608829E-03
trial-energy change: -0.000609 1 .order -0.000579 -0.000747 -0.000412
step: 0.5280(harm= 0.5280) dis= 0.00284 next Energy= -1428.619256 (dE=-0.832E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861911083E+04 -0.76621E-04 -0.12658E-01 896 0.596E-01 0.790E-02
DAV: 2 -0.142861932324E+04 -0.21241E-03 -0.27077E-03 1032 0.779E-02 0.503E-02
DAV: 3 -0.142861930697E+04 0.16273E-04 -0.78089E-05 1080 0.168E-02 0.293E-02
DAV: 4 -0.142861930520E+04 0.17704E-05 -0.33075E-05 800 0.123E-02
33 F= -.14286193E+04 E0= -.14286361E+04 d E =-.880680E-03
curvature: -1.25 expect dE=-0.368E-02 dE for cont linesearch -0.102E-05
trial: gam= 1.05987 g(F)= 0.294E-02 g(S)= 0.000E+00 ort =-0.111E-03 (trialstep = 0.226E+00)
search vector abs. value= 0.195E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861964202E+04 -0.33505E-03 -0.99611E-02 896 0.528E-01 0.705E-02
DAV: 2 -0.142861981196E+04 -0.16994E-03 -0.21492E-03 1032 0.694E-02 0.457E-02
DAV: 3 -0.142861979831E+04 0.13650E-04 -0.59616E-05 1032 0.162E-02 0.277E-02
DAV: 4 -0.142861979739E+04 0.91904E-06 -0.31849E-05 816 0.122E-02
34 F= -.14286198E+04 E0= -.14286366E+04 d E =-.492190E-03
trial-energy change: -0.000492 1 .order -0.000466 -0.000639 -0.000293
step: 0.4182(harm= 0.4182) dis= 0.00232 next Energy= -1428.619895 (dE=-0.590E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861982641E+04 -0.28101E-04 -0.71408E-02 896 0.447E-01 0.609E-02
DAV: 2 -0.142861994739E+04 -0.12098E-03 -0.15396E-03 1032 0.591E-02 0.391E-02
DAV: 3 -0.142861993796E+04 0.94290E-05 -0.43996E-05 976 0.139E-02
35 F= -.14286199E+04 E0= -.14286367E+04 d E =-.632761E-03
curvature: -1.44 expect dE=-0.324E-02 dE for cont linesearch -0.798E-06
trial: gam= 0.67490 g(F)= 0.224E-02 g(S)= 0.000E+00 ort = 0.104E-03 (trialstep = 0.265E+00)
search vector abs. value= 0.113E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862029134E+04 -0.34395E-03 -0.77233E-02 896 0.464E-01 0.645E-02
DAV: 2 -0.142862041377E+04 -0.12243E-03 -0.15958E-03 1024 0.597E-02 0.421E-02
DAV: 3 -0.142862040400E+04 0.97791E-05 -0.47255E-05 960 0.138E-02
36 F= -.14286204E+04 E0= -.14286372E+04 d E =-.466034E-03
trial-energy change: -0.000466 1 .order -0.000466 -0.000612 -0.000319
step: 0.5534(harm= 0.5534) dis= 0.00198 next Energy= -1428.620578 (dE=-0.640E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862044537E+04 -0.31591E-04 -0.91639E-02 896 0.505E-01 0.699E-02
DAV: 2 -0.142862058954E+04 -0.14418E-03 -0.18735E-03 1024 0.647E-02 0.456E-02
DAV: 3 -0.142862057813E+04 0.11415E-04 -0.54383E-05 984 0.149E-02 0.265E-02
DAV: 4 -0.142862057793E+04 0.19213E-06 -0.25060E-05 680 0.111E-02
37 F= -.14286206E+04 E0= -.14286373E+04 d E =-.639973E-03
curvature: -1.35 expect dE=-0.341E-02 dE for cont linesearch -0.420E-06
trial: gam= 1.18784 g(F)= 0.254E-02 g(S)= 0.000E+00 ort =-0.592E-04 (trialstep = 0.199E+00)
search vector abs. value= 0.183E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862087626E+04 -0.29813E-03 -0.70637E-02 896 0.442E-01 0.581E-02
DAV: 2 -0.142862099217E+04 -0.11592E-03 -0.14640E-03 1016 0.568E-02 0.369E-02
DAV: 3 -0.142862098523E+04 0.69473E-05 -0.40178E-05 912 0.120E-02
38 F= -.14286210E+04 E0= -.14286377E+04 d E =-.407292E-03
trial-energy change: -0.000407 1 .order -0.000399 -0.000490 -0.000309
step: 0.5396(harm= 0.5396) dis= 0.00244 next Energy= -1428.621243 (dE=-0.665E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862093927E+04 0.52907E-04 -0.20697E-01 896 0.757E-01 0.100E-01
DAV: 2 -0.142862126444E+04 -0.32517E-03 -0.41637E-03 1016 0.956E-02 0.642E-02
DAV: 3 -0.142862124425E+04 0.20189E-04 -0.12282E-04 1088 0.202E-02 0.365E-02
DAV: 4 -0.142862124423E+04 0.11598E-07 -0.46918E-05 952 0.140E-02
39 F= -.14286212E+04 E0= -.14286379E+04 d E =-.666301E-03
curvature: -2.00 expect dE=-0.508E-02 dE for cont linesearch -0.882E-05
trial: gam= 0.97397 g(F)= 0.254E-02 g(S)= 0.000E+00 ort =-0.284E-03 (trialstep = 0.252E+00)
search vector abs. value= 0.193E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862152535E+04 -0.28110E-03 -0.12013E-01 896 0.578E-01 0.757E-02
DAV: 2 -0.142862172972E+04 -0.20437E-03 -0.25403E-03 1016 0.742E-02 0.488E-02
DAV: 3 -0.142862171734E+04 0.12378E-04 -0.64994E-05 1048 0.161E-02 0.290E-02
DAV: 4 -0.142862171713E+04 0.21681E-06 -0.29278E-05 824 0.118E-02
40 F= -.14286217E+04 E0= -.14286384E+04 d E =-.472892E-03
trial-energy change: -0.000473 1 .order -0.000432 -0.000572 -0.000293
step: 0.3690(harm= 0.5180) dis= 0.00177 next Energy= -1428.621789 (dE=-0.545E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862179138E+04 -0.74034E-04 -0.25650E-02 896 0.267E-01 0.364E-02
DAV: 2 -0.142862183496E+04 -0.43587E-04 -0.54561E-04 1016 0.348E-02 0.229E-02
DAV: 3 -0.142862183251E+04 0.24534E-05 -0.13159E-05 592 0.779E-03
41 F= -.14286218E+04 E0= -.14286385E+04 d E =-.588277E-03
curvature: -1.51 expect dE=-0.236E-02 dE for cont linesearch -0.420E-04
ZBRENT: increasing intervall
opt : 0.6024 next Energy= -1428.621903 (dE=-0.659E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862171250E+04 0.12246E-03 -0.10181E-01 896 0.532E-01 0.704E-02
DAV: 2 -0.142862187868E+04 -0.16618E-03 -0.20940E-03 1016 0.673E-02 0.458E-02
DAV: 3 -0.142862186818E+04 0.10499E-04 -0.54670E-05 992 0.144E-02 0.264E-02
DAV: 4 -0.142862186802E+04 0.16166E-06 -0.23605E-05 704 0.107E-02
42 F= -.14286219E+04 E0= -.14286385E+04 d E =-.623786E-03
curvature: -2.54 expect dE=-0.896E-02 dE for cont linesearch -0.331E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5075 next Energy= -1428.621892 (dE=-0.648E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862186030E+04 0.78816E-05 -0.16888E-02 896 0.217E-01 0.266E-02
DAV: 2 -0.142862188788E+04 -0.27584E-04 -0.35290E-04 1016 0.276E-02 0.182E-02
DAV: 3 -0.142862188538E+04 0.25094E-05 -0.78134E-06 512 0.587E-03
43 F= -.14286219E+04 E0= -.14286385E+04 d E =-.641141E-03
curvature: -1.83 expect dE=-0.465E-02 dE for cont linesearch -0.181E-06
trial: gam= 0.94688 g(F)= 0.255E-02 g(S)= 0.000E+00 ort = 0.437E-04 (trialstep = 0.294E+00)
search vector abs. value= 0.200E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862214614E+04 -0.25825E-03 -0.17916E-01 896 0.706E-01 0.895E-02
DAV: 2 -0.142862246386E+04 -0.31772E-03 -0.38995E-03 992 0.915E-02 0.578E-02
DAV: 3 -0.142862244257E+04 0.21290E-04 -0.97154E-05 1072 0.193E-02 0.347E-02
DAV: 4 -0.142862243969E+04 0.28832E-05 -0.43401E-05 944 0.144E-02
44 F= -.14286224E+04 E0= -.14286391E+04 d E =-.554312E-03
trial-energy change: -0.000554 1 .order -0.000534 -0.000760 -0.000308
step: 0.4935(harm= 0.4935) dis= 0.00228 next Energy= -1428.622524 (dE=-0.638E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862245039E+04 -0.78147E-05 -0.82686E-02 896 0.480E-01 0.643E-02
DAV: 2 -0.142862259466E+04 -0.14427E-03 -0.17859E-03 1000 0.621E-02 0.403E-02
DAV: 3 -0.142862258608E+04 0.85822E-05 -0.46746E-05 984 0.135E-02
45 F= -.14286226E+04 E0= -.14286392E+04 d E =-.700700E-03
curvature: -1.90 expect dE=-0.395E-02 dE for cont linesearch -0.617E-05
trial: gam= 0.73836 g(F)= 0.208E-02 g(S)= 0.000E+00 ort = 0.254E-03 (trialstep = 0.334E+00)
search vector abs. value= 0.133E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862284975E+04 -0.25509E-03 -0.15909E-01 896 0.667E-01 0.885E-02
DAV: 2 -0.142862311112E+04 -0.26137E-03 -0.33545E-03 1008 0.856E-02 0.576E-02
DAV: 3 -0.142862309235E+04 0.18767E-04 -0.10080E-04 1080 0.195E-02 0.332E-02
DAV: 4 -0.142862309068E+04 0.16697E-05 -0.38500E-05 904 0.141E-02
46 F= -.14286231E+04 E0= -.14286396E+04 d E =-.504608E-03
trial-energy change: -0.000505 1 .order -0.000479 -0.000755 -0.000203
step: 0.4562(harm= 0.4562) dis= 0.00162 next Energy= -1428.623102 (dE=-0.516E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862310867E+04 -0.16317E-04 -0.21648E-02 896 0.246E-01 0.338E-02
DAV: 2 -0.142862314598E+04 -0.37305E-04 -0.47359E-04 1016 0.323E-02 0.213E-02
DAV: 3 -0.142862314326E+04 0.27179E-05 -0.11783E-05 616 0.750E-03
47 F= -.14286231E+04 E0= -.14286396E+04 d E =-.557182E-03
curvature: -1.34 expect dE=-0.217E-02 dE for cont linesearch -0.318E-05
trial: gam= 0.86300 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.178E-03 (trialstep = 0.358E+00)
search vector abs. value= 0.118E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862335662E+04 -0.21065E-03 -0.16397E-01 896 0.675E-01 0.877E-02
DAV: 2 -0.142862363106E+04 -0.27443E-03 -0.34616E-03 1016 0.866E-02 0.558E-02
DAV: 3 -0.142862361344E+04 0.17620E-04 -0.95230E-05 1064 0.183E-02 0.323E-02
DAV: 4 -0.142862361332E+04 0.11582E-06 -0.40783E-05 928 0.131E-02
48 F= -.14286236E+04 E0= -.14286400E+04 d E =-.470062E-03
trial-energy change: -0.000470 1 .order -0.000434 -0.000634 -0.000234
step: 0.5674(harm= 0.5674) dis= 0.00208 next Energy= -1428.623645 (dE=-0.502E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862364100E+04 -0.27569E-04 -0.56473E-02 896 0.396E-01 0.524E-02
DAV: 2 -0.142862373940E+04 -0.98393E-04 -0.12200E-03 1016 0.515E-02 0.327E-02
DAV: 3 -0.142862373340E+04 0.60019E-05 -0.29716E-05 816 0.110E-02
49 F= -.14286237E+04 E0= -.14286402E+04 d E =-.590138E-03
curvature: -1.90 expect dE=-0.308E-02 dE for cont linesearch -0.142E-04
trial: gam= 0.86354 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.297E-03 (trialstep = 0.400E+00)
search vector abs. value= 0.110E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862394873E+04 -0.20933E-03 -0.18354E-01 896 0.713E-01 0.944E-02
DAV: 2 -0.142862425091E+04 -0.30218E-03 -0.38886E-03 1000 0.920E-02 0.613E-02
DAV: 3 -0.142862422886E+04 0.22052E-04 -0.10819E-04 1072 0.201E-02 0.358E-02
DAV: 4 -0.142862422877E+04 0.91663E-07 -0.52404E-05 952 0.147E-02
50 F= -.14286242E+04 E0= -.14286407E+04 d E =-.495370E-03
trial-energy change: -0.000495 1 .order -0.000457 -0.000752 -0.000163
step: 0.5110(harm= 0.5110) dis= 0.00183 next Energy= -1428.624213 (dE=-0.480E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862424934E+04 -0.20480E-04 -0.14346E-02 896 0.199E-01 0.282E-02
DAV: 2 -0.142862427492E+04 -0.25583E-04 -0.32128E-04 1016 0.267E-02 0.175E-02
DAV: 3 -0.142862427340E+04 0.15216E-05 -0.74276E-06 544 0.603E-03
51 F= -.14286243E+04 E0= -.14286407E+04 d E =-.540003E-03
curvature: -1.49 expect dE=-0.238E-02 dE for cont linesearch -0.773E-05
trial: gam= 1.05391 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.238E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.143E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862442141E+04 -0.14649E-03 -0.15904E-01 896 0.663E-01 0.854E-02
DAV: 2 -0.142862469484E+04 -0.27343E-03 -0.34208E-03 1008 0.854E-02 0.560E-02
DAV: 3 -0.142862467527E+04 0.19566E-04 -0.88151E-05 1072 0.178E-02 0.323E-02
DAV: 4 -0.142862467459E+04 0.68161E-06 -0.38199E-05 904 0.125E-02
52 F= -.14286247E+04 E0= -.14286411E+04 d E =-.401194E-03
trial-energy change: -0.000401 1 .order -0.000372 -0.000599 -0.000145
step: 0.4280(harm= 0.4280) dis= 0.00175 next Energy= -1428.624669 (dE=-0.395E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862469153E+04 -0.16258E-04 -0.16478E-02 896 0.213E-01 0.288E-02
DAV: 2 -0.142862472145E+04 -0.29918E-04 -0.36331E-04 1016 0.279E-02 0.181E-02
DAV: 3 -0.142862471959E+04 0.18615E-05 -0.77083E-06 560 0.596E-03
53 F= -.14286247E+04 E0= -.14286411E+04 d E =-.446190E-03
curvature: -1.65 expect dE=-0.208E-02 dE for cont linesearch -0.738E-05
ZBRENT: increasing intervall
opt : 0.6354 next Energy= -1428.624731 (dE=-0.458E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862458743E+04 0.13402E-03 -0.64870E-02 896 0.423E-01 0.550E-02
DAV: 2 -0.142862469770E+04 -0.11026E-03 -0.13791E-03 1016 0.542E-02 0.359E-02
DAV: 3 -0.142862468991E+04 0.77927E-05 -0.34265E-05 904 0.113E-02
54 F= -.14286247E+04 E0= -.14286411E+04 d E =-.416507E-03
curvature: -2.66 expect dE=-0.808E-02 dE for cont linesearch -0.534E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4944 next Energy= -1428.624728 (dE=-0.455E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862467441E+04 0.23285E-04 -0.30682E-02 896 0.291E-01 0.342E-02
DAV: 2 -0.142862473253E+04 -0.58112E-04 -0.71226E-04 984 0.389E-02 0.233E-02
DAV: 3 -0.142862472770E+04 0.48242E-05 -0.14364E-05 664 0.777E-03
55 F= -.14286247E+04 E0= -.14286411E+04 d E =-.454303E-03
curvature: -0.42 expect dE=-0.735E-03 dE for cont linesearch -0.126E-07
trial: gam= 1.22646 g(F)= 0.176E-02 g(S)= 0.000E+00 ort =-0.208E-04 (trialstep = 0.221E+00)
search vector abs. value= 0.232E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862484071E+04 -0.10818E-03 -0.12104E-01 896 0.575E-01 0.695E-02
DAV: 2 -0.142862505541E+04 -0.21470E-03 -0.26044E-03 984 0.738E-02 0.463E-02
DAV: 3 -0.142862504113E+04 0.14278E-04 -0.55844E-05 1008 0.141E-02 0.271E-02
DAV: 4 -0.142862504011E+04 0.10142E-05 -0.27589E-05 800 0.108E-02
56 F= -.14286250E+04 E0= -.14286414E+04 d E =-.312412E-03
trial-energy change: -0.000312 1 .order -0.000290 -0.000383 -0.000197
step: 0.4542(harm= 0.4542) dis= 0.00250 next Energy= -1428.625122 (dE=-0.394E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862500009E+04 0.41043E-04 -0.13526E-01 896 0.607E-01 0.764E-02
DAV: 2 -0.142862523394E+04 -0.23385E-03 -0.28497E-03 984 0.772E-02 0.498E-02
DAV: 3 -0.142862521990E+04 0.14043E-04 -0.64287E-05 1048 0.153E-02 0.288E-02
DAV: 4 -0.142862522024E+04 -0.34449E-06 -0.29896E-05 832 0.112E-02
57 F= -.14286252E+04 E0= -.14286415E+04 d E =-.492538E-03
curvature: -3.04 expect dE=-0.497E-02 dE for cont linesearch -0.630E-05
trial: gam= 0.47866 g(F)= 0.164E-02 g(S)= 0.000E+00 ort = 0.219E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.716E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862548353E+04 -0.26364E-03 -0.56806E-02 896 0.398E-01 0.510E-02
DAV: 2 -0.142862558452E+04 -0.10098E-03 -0.12667E-03 1008 0.531E-02 0.342E-02
DAV: 3 -0.142862557627E+04 0.82494E-05 -0.35091E-05 888 0.117E-02
58 F= -.14286256E+04 E0= -.14286419E+04 d E =-.356027E-03
trial-energy change: -0.000356 1 .order -0.000343 -0.000465 -0.000220
step: 0.5066(harm= 0.5066) dis= 0.00151 next Energy= -1428.625661 (dE=-0.441E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862559146E+04 -0.69473E-05 -0.44628E-02 896 0.353E-01 0.480E-02
DAV: 2 -0.142862566247E+04 -0.71006E-04 -0.93593E-04 1024 0.459E-02 0.318E-02
DAV: 3 -0.142862565630E+04 0.61677E-05 -0.28403E-05 800 0.105E-02
59 F= -.14286257E+04 E0= -.14286420E+04 d E =-.436062E-03
curvature: -1.04 expect dE=-0.170E-02 dE for cont linesearch -0.190E-05
trial: gam= 1.26337 g(F)= 0.163E-02 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.177E+00)
search vector abs. value= 0.128E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862579542E+04 -0.13295E-03 -0.44760E-02 896 0.351E-01 0.461E-02
DAV: 2 -0.142862586904E+04 -0.73618E-04 -0.93028E-04 1016 0.448E-02 0.297E-02
DAV: 3 -0.142862586401E+04 0.50314E-05 -0.23961E-05 792 0.950E-03
60 F= -.14286259E+04 E0= -.14286422E+04 d E =-.207709E-03
trial-energy change: -0.000208 1 .order -0.000208 -0.000262 -0.000154
step: 0.4272(harm= 0.4272) dis= 0.00175 next Energy= -1428.625973 (dE=-0.317E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862582788E+04 0.41164E-04 -0.89936E-02 896 0.497E-01 0.643E-02
DAV: 2 -0.142862597715E+04 -0.14927E-03 -0.18760E-03 1016 0.635E-02 0.417E-02
DAV: 3 -0.142862596687E+04 0.10280E-04 -0.49833E-05 1000 0.133E-02 0.236E-02
DAV: 4 -0.142862596707E+04 -0.20126E-06 -0.19616E-05 632 0.940E-03
61 F= -.14286260E+04 E0= -.14286424E+04 d E =-.310768E-03
curvature: -1.84 expect dE=-0.336E-02 dE for cont linesearch -0.307E-05
trial: gam= 0.77428 g(F)= 0.183E-02 g(S)= 0.000E+00 ort =-0.146E-03 (trialstep = 0.227E+00)
search vector abs. value= 0.926E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862619228E+04 -0.22541E-03 -0.53388E-02 896 0.383E-01 0.484E-02
DAV: 2 -0.142862628417E+04 -0.91897E-04 -0.11506E-03 1016 0.501E-02 0.317E-02
DAV: 3 -0.142862627725E+04 0.69267E-05 -0.28460E-05 816 0.106E-02
62 F= -.14286263E+04 E0= -.14286426E+04 d E =-.310176E-03
trial-energy change: -0.000310 1 .order -0.000301 -0.000389 -0.000213
step: 0.5006(harm= 0.5006) dis= 0.00169 next Energy= -1428.626396 (dE=-0.429E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862627204E+04 0.12137E-04 -0.76717E-02 896 0.459E-01 0.597E-02
DAV: 2 -0.142862639578E+04 -0.12375E-03 -0.15859E-03 1032 0.588E-02 0.392E-02
DAV: 3 -0.142862638611E+04 0.96751E-05 -0.43227E-05 960 0.126E-02
63 F= -.14286264E+04 E0= -.14286427E+04 d E =-.419037E-03
curvature: -1.35 expect dE=-0.252E-02 dE for cont linesearch -0.342E-05
trial: gam= 1.10907 g(F)= 0.186E-02 g(S)= 0.000E+00 ort =-0.153E-03 (trialstep = 0.202E+00)
search vector abs. value= 0.129E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862657936E+04 -0.18358E-03 -0.58379E-02 896 0.399E-01 0.525E-02
DAV: 2 -0.142862667463E+04 -0.95264E-04 -0.11982E-03 1000 0.506E-02 0.344E-02
DAV: 3 -0.142862666763E+04 0.69948E-05 -0.31320E-05 872 0.111E-02
64 F= -.14286267E+04 E0= -.14286429E+04 d E =-.281525E-03
trial-energy change: -0.000282 1 .order -0.000277 -0.000342 -0.000213
step: 0.5347(harm= 0.5347) dis= 0.00207 next Energy= -1428.626838 (dE=-0.452E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862658331E+04 0.91316E-04 -0.15879E-01 896 0.657E-01 0.847E-02
DAV: 2 -0.142862684881E+04 -0.26550E-03 -0.33083E-03 1000 0.838E-02 0.559E-02
DAV: 3 -0.142862682948E+04 0.19331E-04 -0.85751E-05 1080 0.179E-02 0.319E-02
DAV: 4 -0.142862682962E+04 -0.13830E-06 -0.38856E-05 920 0.127E-02
65 F= -.14286268E+04 E0= -.14286431E+04 d E =-.443513E-03
curvature: -2.04 expect dE=-0.439E-02 dE for cont linesearch -0.106E-04
trial: gam= 1.06136 g(F)= 0.215E-02 g(S)= 0.000E+00 ort =-0.259E-03 (trialstep = 0.215E+00)
search vector abs. value= 0.161E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862702012E+04 -0.19064E-03 -0.85741E-02 896 0.485E-01 0.622E-02
DAV: 2 -0.142862717337E+04 -0.15325E-03 -0.18852E-03 1016 0.638E-02 0.404E-02
DAV: 3 -0.142862716337E+04 0.99914E-05 -0.45843E-05 936 0.129E-02
66 F= -.14286272E+04 E0= -.14286434E+04 d E =-.333754E-03
trial-energy change: -0.000334 1 .order -0.000313 -0.000403 -0.000224
step: 0.4853(harm= 0.4853) dis= 0.00195 next Energy= -1428.627284 (dE=-0.455E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862707178E+04 0.10159E-03 -0.13434E-01 896 0.607E-01 0.798E-02
DAV: 2 -0.142862729564E+04 -0.22386E-03 -0.28417E-03 1016 0.784E-02 0.519E-02
DAV: 3 -0.142862728027E+04 0.15365E-04 -0.77678E-05 1072 0.164E-02 0.294E-02
DAV: 4 -0.142862728012E+04 0.15480E-06 -0.28849E-05 792 0.118E-02
67 F= -.14286273E+04 E0= -.14286436E+04 d E =-.450497E-03
curvature: -2.09 expect dE=-0.496E-02 dE for cont linesearch -0.151E-04
trial: gam= 1.16830 g(F)= 0.238E-02 g(S)= 0.000E+00 ort =-0.342E-03 (trialstep = 0.184E+00)
search vector abs. value= 0.236E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862745259E+04 -0.17232E-03 -0.90851E-02 896 0.499E-01 0.638E-02
DAV: 2 -0.142862761263E+04 -0.16004E-03 -0.19708E-03 976 0.653E-02 0.415E-02
DAV: 3 -0.142862760267E+04 0.99663E-05 -0.46476E-05 968 0.135E-02
68 F= -.14286276E+04 E0= -.14286439E+04 d E =-.322549E-03
trial-energy change: -0.000323 1 .order -0.000305 -0.000364 -0.000246
step: 0.5685(harm= 0.5685) dis= 0.00278 next Energy= -1428.627842 (dE=-0.562E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862717817E+04 0.43447E-03 -0.39492E-01 896 0.104E+00 0.134E-01
DAV: 2 -0.142862784251E+04 -0.66434E-03 -0.83485E-03 984 0.134E-01 0.877E-02
DAV: 3 -0.142862779852E+04 0.43992E-04 -0.20639E-04 1080 0.275E-02 0.507E-02
DAV: 4 -0.142862780029E+04 -0.17718E-05 -0.97460E-05 1024 0.196E-02
69 F= -.14286278E+04 E0= -.14286442E+04 d E =-.520171E-03
curvature: -3.39 expect dE=-0.112E-01 dE for cont linesearch -0.757E-04
ZBRENT: interpolating
opt : 0.4333 next Energy= -1428.627849 (dE=-0.569E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862773134E+04 0.67179E-04 -0.48617E-02 896 0.366E-01 0.437E-02
DAV: 2 -0.142862781291E+04 -0.81569E-04 -0.10463E-03 960 0.474E-02 0.301E-02
DAV: 3 -0.142862780555E+04 0.73538E-05 -0.23045E-05 784 0.929E-03
70 F= -.14286278E+04 E0= -.14286442E+04 d E =-.525435E-03
curvature: -2.20 expect dE=-0.461E-02 dE for cont linesearch -0.591E-05
trial: gam= 0.63872 g(F)= 0.210E-02 g(S)= 0.000E+00 ort = 0.252E-03 (trialstep = 0.234E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862806815E+04 -0.25525E-03 -0.77220E-02 896 0.461E-01 0.568E-02
DAV: 2 -0.142862821035E+04 -0.14220E-03 -0.17704E-03 1016 0.620E-02 0.379E-02
DAV: 3 -0.142862819853E+04 0.11828E-04 -0.41783E-05 936 0.126E-02 0.223E-02
DAV: 4 -0.142862819625E+04 0.22804E-05 -0.19893E-05 616 0.951E-03
71 F= -.14286282E+04 E0= -.14286445E+04 d E =-.390693E-03
trial-energy change: -0.000391 1 .order -0.000383 -0.000527 -0.000238
step: 0.4262(harm= 0.4262) dis= 0.00140 next Energy= -1428.628287 (dE=-0.481E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862823358E+04 -0.35049E-04 -0.52058E-02 896 0.378E-01 0.491E-02
DAV: 2 -0.142862832559E+04 -0.92012E-04 -0.11534E-03 1040 0.502E-02 0.317E-02
DAV: 3 -0.142862831842E+04 0.71631E-05 -0.27390E-05 816 0.107E-02
72 F= -.14286283E+04 E0= -.14286446E+04 d E =-.512872E-03
curvature: -1.14 expect dE=-0.153E-02 dE for cont linesearch -0.316E-05
trial: gam= 0.71719 g(F)= 0.135E-02 g(S)= 0.000E+00 ort = 0.183E-03 (trialstep = 0.272E+00)
search vector abs. value= 0.781E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862850788E+04 -0.18229E-03 -0.66944E-02 896 0.429E-01 0.562E-02
DAV: 2 -0.142862861873E+04 -0.11085E-03 -0.14178E-03 1024 0.558E-02 0.366E-02
DAV: 3 -0.142862860963E+04 0.91025E-05 -0.40469E-05 928 0.123E-02
73 F= -.14286286E+04 E0= -.14286449E+04 d E =-.291201E-03
trial-energy change: -0.000291 1 .order -0.000290 -0.000403 -0.000177
step: 0.4857(harm= 0.4857) dis= 0.00145 next Energy= -1428.628678 (dE=-0.359E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862862229E+04 -0.35626E-05 -0.41016E-02 896 0.336E-01 0.458E-02
DAV: 2 -0.142862868694E+04 -0.64651E-04 -0.84229E-04 1024 0.431E-02 0.296E-02
DAV: 3 -0.142862868152E+04 0.54171E-05 -0.24991E-05 792 0.977E-03
74 F= -.14286287E+04 E0= -.14286449E+04 d E =-.363100E-03
curvature: -1.28 expect dE=-0.175E-02 dE for cont linesearch -0.110E-06
trial: gam= 1.07411 g(F)= 0.136E-02 g(S)= 0.000E+00 ort = 0.259E-04 (trialstep = 0.236E+00)
search vector abs. value= 0.104E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862885053E+04 -0.16359E-03 -0.65243E-02 896 0.422E-01 0.548E-02
DAV: 2 -0.142862895560E+04 -0.10506E-03 -0.13333E-03 1024 0.540E-02 0.360E-02
DAV: 3 -0.142862894772E+04 0.78795E-05 -0.33586E-05 856 0.119E-02
75 F= -.14286289E+04 E0= -.14286452E+04 d E =-.266194E-03
trial-energy change: -0.000266 1 .order -0.000267 -0.000328 -0.000205
step: 0.6283(harm= 0.6283) dis= 0.00177 next Energy= -1428.629119 (dE=-0.437E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862882796E+04 0.12764E-03 -0.18073E-01 896 0.702E-01 0.907E-02
DAV: 2 -0.142862911938E+04 -0.29143E-03 -0.37020E-03 1024 0.896E-02 0.597E-02
DAV: 3 -0.142862909754E+04 0.21848E-04 -0.95335E-05 1072 0.192E-02 0.343E-02
DAV: 4 -0.142862909778E+04 -0.24840E-06 -0.46190E-05 944 0.143E-02
76 F= -.14286291E+04 E0= -.14286454E+04 d E =-.416261E-03
curvature: -2.35 expect dE=-0.586E-02 dE for cont linesearch -0.163E-04
trial: gam= 1.81700 g(F)= 0.249E-02 g(S)= 0.000E+00 ort =-0.269E-03 (trialstep = 0.912E-01)
search vector abs. value= 0.359E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862923862E+04 -0.14108E-03 -0.33268E-02 896 0.301E-01 0.397E-02
DAV: 2 -0.142862929571E+04 -0.57094E-04 -0.70584E-04 976 0.392E-02 0.253E-02
DAV: 3 -0.142862929228E+04 0.34329E-05 -0.14740E-05 672 0.826E-03
77 F= -.14286293E+04 E0= -.14286456E+04 d E =-.194493E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000194 1 .order -0.000182 -0.000182 -0.000182
step: 0.3648(harm= 0.3648) dis= 0.00192 next Energy= -1428.629828 (dE=-0.731E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862923685E+04 0.58861E-04 -0.29583E-01 896 0.898E-01 0.114E-01
DAV: 2 -0.142862972383E+04 -0.48698E-03 -0.61015E-03 976 0.115E-01 0.744E-02
DAV: 3 -0.142862969187E+04 0.31960E-04 -0.14232E-04 1072 0.231E-02 0.429E-02
DAV: 4 -0.142862969322E+04 -0.13474E-05 -0.73878E-05 1032 0.171E-02
78 F= -.14286297E+04 E0= -.14286460E+04 d E =-.595437E-03
curvature: -4.92 expect dE=-0.949E-02 dE for cont linesearch -0.321E-04
ZBRENT: extrapolating
opt : 0.4521 next Energy= -1428.629714 (dE=-0.617E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862971196E+04 -0.20081E-04 -0.30706E-02 896 0.289E-01 0.383E-02
DAV: 2 -0.142862976592E+04 -0.53968E-04 -0.65551E-04 992 0.377E-02 0.242E-02
DAV: 3 -0.142862976276E+04 0.31595E-05 -0.12830E-05 640 0.797E-03
79 F= -.14286298E+04 E0= -.14286461E+04 d E =-.664979E-03
curvature: -3.24 expect dE=-0.724E-02 dE for cont linesearch -0.416E-04
ZBRENT: increasing intervall
opt : 0.6267 next Energy= -1428.629916 (dE=-0.818E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862963999E+04 0.12594E-03 -0.12025E-01 896 0.573E-01 0.733E-02
DAV: 2 -0.142862983585E+04 -0.19586E-03 -0.24624E-03 976 0.729E-02 0.476E-02
DAV: 3 -0.142862982331E+04 0.12538E-04 -0.57977E-05 1024 0.147E-02 0.274E-02
DAV: 4 -0.142862982409E+04 -0.77959E-06 -0.29890E-05 792 0.110E-02
80 F= -.14286298E+04 E0= -.14286461E+04 d E =-.726308E-03
curvature: -11.89 expect dE=-0.400E-01 dE for cont linesearch -0.207E-04
trial: gam= 1.04879 g(F)= 0.336E-02 g(S)= 0.000E+00 ort =-0.250E-03 (trialstep = 0.168E+00)
search vector abs. value= 0.424E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863005971E+04 -0.23639E-03 -0.13326E-01 896 0.604E-01 0.765E-02
DAV: 2 -0.142863028986E+04 -0.23016E-03 -0.28621E-03 1000 0.788E-02 0.507E-02
DAV: 3 -0.142863027358E+04 0.16281E-04 -0.69763E-05 1056 0.162E-02 0.295E-02
DAV: 4 -0.142863027285E+04 0.73532E-06 -0.30986E-05 824 0.115E-02
81 F= -.14286303E+04 E0= -.14286465E+04 d E =-.448754E-03
trial-energy change: -0.000449 1 .order -0.000401 -0.000521 -0.000280
step: 0.2405(harm= 0.3641) dis= 0.00148 next Energy= -1428.630337 (dE=-0.513E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863035047E+04 -0.76885E-04 -0.24712E-02 896 0.260E-01 0.339E-02
DAV: 2 -0.142863039326E+04 -0.42792E-04 -0.53075E-04 1008 0.340E-02 0.219E-02
DAV: 3 -0.142863039029E+04 0.29655E-05 -0.11210E-05 608 0.716E-03
82 F= -.14286304E+04 E0= -.14286466E+04 d E =-.566201E-03
curvature: -1.50 expect dE=-0.211E-02 dE for cont linesearch -0.647E-04
ZBRENT: increasing intervall
opt : 0.3852 next Energy= -1428.630541 (dE=-0.716E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863034207E+04 0.51185E-04 -0.97493E-02 896 0.517E-01 0.661E-02
DAV: 2 -0.142863050335E+04 -0.16127E-03 -0.20381E-03 1008 0.665E-02 0.438E-02
DAV: 3 -0.142863049160E+04 0.11743E-04 -0.51090E-05 984 0.137E-02 0.251E-02
DAV: 4 -0.142863049113E+04 0.47410E-06 -0.22138E-05 688 0.100E-02
83 F= -.14286305E+04 E0= -.14286467E+04 d E =-.667036E-03
curvature: -3.48 expect dE=-0.879E-02 dE for cont linesearch -0.110E-05
trial: gam= 0.78945 g(F)= 0.253E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.212E+00)
search vector abs. value= 0.287E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863071778E+04 -0.22617E-03 -0.13903E-01 896 0.617E-01 0.780E-02
DAV: 2 -0.142863095329E+04 -0.23551E-03 -0.29395E-03 1000 0.796E-02 0.518E-02
DAV: 3 -0.142863093612E+04 0.17165E-04 -0.71592E-05 1072 0.168E-02 0.301E-02
DAV: 4 -0.142863093549E+04 0.63482E-06 -0.34995E-05 864 0.117E-02
84 F= -.14286309E+04 E0= -.14286471E+04 d E =-.444356E-03
trial-energy change: -0.000444 1 .order -0.000403 -0.000515 -0.000291
step: 0.3153(harm= 0.4854) dis= 0.00144 next Energy= -1428.631012 (dE=-0.520E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863102495E+04 -0.88834E-04 -0.33564E-02 896 0.303E-01 0.391E-02
DAV: 2 -0.142863108282E+04 -0.57862E-04 -0.71352E-04 1000 0.392E-02 0.257E-02
DAV: 3 -0.142863107862E+04 0.41938E-05 -0.14634E-05 664 0.841E-03
85 F= -.14286311E+04 E0= -.14286472E+04 d E =-.587493E-03
curvature: -1.76 expect dE=-0.249E-02 dE for cont linesearch -0.839E-04
ZBRENT: increasing intervall
opt : 0.5227 next Energy= -1428.631279 (dE=-0.788E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863101854E+04 0.64274E-04 -0.13235E-01 896 0.602E-01 0.770E-02
DAV: 2 -0.142863123394E+04 -0.21540E-03 -0.27281E-03 1000 0.767E-02 0.511E-02
DAV: 3 -0.142863121816E+04 0.15775E-04 -0.68213E-05 1072 0.161E-02 0.293E-02
DAV: 4 -0.142863121805E+04 0.10672E-06 -0.33167E-05 856 0.114E-02
86 F= -.14286312E+04 E0= -.14286474E+04 d E =-.726925E-03
curvature: -4.21 expect dE=-0.112E-01 dE for cont linesearch -0.260E-06
trial: gam= 1.01626 g(F)= 0.266E-02 g(S)= 0.000E+00 ort =-0.421E-04 (trialstep = 0.244E+00)
search vector abs. value= 0.323E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863144527E+04 -0.22711E-03 -0.20307E-01 896 0.747E-01 0.949E-02
DAV: 2 -0.142863178881E+04 -0.34354E-03 -0.42786E-03 976 0.960E-02 0.623E-02
DAV: 3 -0.142863176503E+04 0.23777E-04 -0.10031E-04 1080 0.200E-02 0.360E-02
DAV: 4 -0.142863176518E+04 -0.14846E-06 -0.48999E-05 976 0.140E-02
87 F= -.14286318E+04 E0= -.14286479E+04 d E =-.547124E-03
trial-energy change: -0.000547 1 .order -0.000479 -0.000639 -0.000319
step: 0.3329(harm= 0.4872) dis= 0.00157 next Energy= -1428.631827 (dE=-0.609E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863184272E+04 -0.77695E-04 -0.27171E-02 896 0.273E-01 0.365E-02
DAV: 2 -0.142863188941E+04 -0.46686E-04 -0.57688E-04 1000 0.354E-02 0.233E-02
DAV: 3 -0.142863188650E+04 0.29088E-05 -0.12037E-05 624 0.774E-03
88 F= -.14286319E+04 E0= -.14286481E+04 d E =-.668448E-03
curvature: -1.79 expect dE=-0.224E-02 dE for cont linesearch -0.754E-04
ZBRENT: increasing intervall
opt : 0.5109 next Energy= -1428.632068 (dE=-0.850E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863184454E+04 0.44874E-04 -0.10700E-01 896 0.543E-01 0.700E-02
DAV: 2 -0.142863201855E+04 -0.17402E-03 -0.22007E-03 1000 0.689E-02 0.458E-02
DAV: 3 -0.142863200660E+04 0.11953E-04 -0.53240E-05 1000 0.143E-02 0.260E-02
DAV: 4 -0.142863200697E+04 -0.37185E-06 -0.25166E-05 704 0.102E-02
89 F= -.14286320E+04 E0= -.14286482E+04 d E =-.788919E-03
curvature: -4.32 expect dE=-0.995E-02 dE for cont linesearch -0.596E-07
trial: gam= 0.90466 g(F)= 0.230E-02 g(S)= 0.000E+00 ort = 0.211E-04 (trialstep = 0.297E+00)
search vector abs. value= 0.287E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863213645E+04 -0.12985E-03 -0.26907E-01 896 0.859E-01 0.109E-01
DAV: 2 -0.142863258686E+04 -0.45042E-03 -0.56279E-03 976 0.110E-01 0.723E-02
DAV: 3 -0.142863255401E+04 0.32853E-04 -0.13719E-04 1096 0.230E-02 0.422E-02
DAV: 4 -0.142863255292E+04 0.10910E-05 -0.67290E-05 1024 0.162E-02
90 F= -.14286326E+04 E0= -.14286487E+04 d E =-.545945E-03
trial-energy change: -0.000546 1 .order -0.000469 -0.000690 -0.000248
step: 0.3698(harm= 0.4637) dis= 0.00178 next Energy= -1428.632584 (dE=-0.577E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863259841E+04 -0.44403E-04 -0.16159E-02 896 0.210E-01 0.289E-02
DAV: 2 -0.142863262647E+04 -0.28053E-04 -0.34407E-04 1008 0.275E-02 0.184E-02
DAV: 3 -0.142863262474E+04 0.17283E-05 -0.73752E-06 560 0.612E-03
91 F= -.14286326E+04 E0= -.14286488E+04 d E =-.617764E-03
curvature: -1.96 expect dE=-0.282E-02 dE for cont linesearch -0.504E-04
ZBRENT: increasing intervall
opt : 0.5146 next Energy= -1428.632753 (dE=-0.746E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863260355E+04 0.22918E-04 -0.63323E-02 896 0.417E-01 0.539E-02
DAV: 2 -0.142863270546E+04 -0.10191E-03 -0.12940E-03 992 0.530E-02 0.356E-02
DAV: 3 -0.142863269796E+04 0.74982E-05 -0.31618E-05 888 0.111E-02
92 F= -.14286327E+04 E0= -.14286488E+04 d E =-.690989E-03
curvature: -4.99 expect dE=-0.121E-01 dE for cont linesearch -0.547E-05
trial: gam= 1.06083 g(F)= 0.243E-02 g(S)= 0.000E+00 ort = 0.177E-03 (trialstep = 0.279E+00)
search vector abs. value= 0.352E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863280165E+04 -0.96187E-04 -0.29081E-01 896 0.891E-01 0.114E-01
DAV: 2 -0.142863326839E+04 -0.46674E-03 -0.59298E-03 984 0.113E-01 0.752E-02
DAV: 3 -0.142863323276E+04 0.35631E-04 -0.14576E-04 1080 0.236E-02 0.432E-02
DAV: 4 -0.142863323217E+04 0.58916E-06 -0.75058E-05 1032 0.171E-02
93 F= -.14286332E+04 E0= -.14286493E+04 d E =-.534207E-03
trial-energy change: -0.000534 1 .order -0.000469 -0.000730 -0.000209
step: 0.3373(harm= 0.3903) dis= 0.00193 next Energy= -1428.633255 (dE=-0.557E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863327171E+04 -0.38955E-04 -0.13258E-02 896 0.190E-01 0.260E-02
DAV: 2 -0.142863329503E+04 -0.23313E-04 -0.28459E-04 1016 0.249E-02 0.164E-02
DAV: 3 -0.142863329341E+04 0.16176E-05 -0.55620E-06 528 0.559E-03
94 F= -.14286333E+04 E0= -.14286493E+04 d E =-.595447E-03
curvature: -2.03 expect dE=-0.298E-02 dE for cont linesearch -0.500E-04
ZBRENT: increasing intervall
opt : 0.4548 next Energy= -1428.633424 (dE=-0.726E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863328902E+04 0.60039E-05 -0.51538E-02 896 0.375E-01 0.485E-02
DAV: 2 -0.142863337111E+04 -0.82091E-04 -0.10484E-03 1008 0.477E-02 0.317E-02
DAV: 3 -0.142863336465E+04 0.64615E-05 -0.23926E-05 792 0.997E-03
95 F= -.14286334E+04 E0= -.14286494E+04 d E =-.666690E-03
curvature: -5.30 expect dE=-0.119E-01 dE for cont linesearch -0.171E-04
trial: gam= 0.86538 g(F)= 0.225E-02 g(S)= 0.000E+00 ort = 0.336E-03 (trialstep = 0.314E+00)
search vector abs. value= 0.292E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863351074E+04 -0.13963E-03 -0.29918E-01 896 0.907E-01 0.115E-01
DAV: 2 -0.142863399632E+04 -0.48558E-03 -0.61025E-03 976 0.115E-01 0.758E-02
DAV: 3 -0.142863396209E+04 0.34230E-04 -0.14704E-04 1088 0.239E-02 0.436E-02
DAV: 4 -0.142863396242E+04 -0.33412E-06 -0.73350E-05 1024 0.171E-02
96 F= -.14286340E+04 E0= -.14286500E+04 d E =-.597770E-03
trial-energy change: -0.000598 1 .order -0.000538 -0.000799 -0.000278
step: 0.4030(harm= 0.4814) dis= 0.00221 next Energy= -1428.634003 (dE=-0.639E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863401926E+04 -0.57167E-04 -0.24576E-02 896 0.260E-01 0.350E-02
DAV: 2 -0.142863406190E+04 -0.42641E-04 -0.52032E-04 992 0.338E-02 0.222E-02
DAV: 3 -0.142863405935E+04 0.25439E-05 -0.10712E-05 608 0.742E-03
97 F= -.14286341E+04 E0= -.14286501E+04 d E =-.694701E-03
curvature: -2.15 expect dE=-0.271E-02 dE for cont linesearch -0.652E-04
ZBRENT: increasing intervall
opt : 0.5812 next Energy= -1428.634236 (dE=-0.872E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863401565E+04 0.46244E-04 -0.96279E-02 896 0.515E-01 0.660E-02
DAV: 2 -0.142863417070E+04 -0.15504E-03 -0.19546E-03 992 0.651E-02 0.433E-02
DAV: 3 -0.142863415988E+04 0.10820E-04 -0.46214E-05 952 0.135E-02 0.247E-02
DAV: 4 -0.142863416016E+04 -0.27934E-06 -0.24154E-05 688 0.999E-03
98 F= -.14286342E+04 E0= -.14286503E+04 d E =-.795504E-03
curvature: -5.85 expect dE=-0.135E-01 dE for cont linesearch -0.113E-08
trial: gam= 1.08914 g(F)= 0.230E-02 g(S)= 0.000E+00 ort = 0.237E-05 (trialstep = 0.290E+00)
search vector abs. value= 0.369E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863420471E+04 -0.44835E-04 -0.32017E-01 896 0.938E-01 0.119E-01
DAV: 2 -0.142863474204E+04 -0.53733E-03 -0.67079E-03 960 0.121E-01 0.792E-02
DAV: 3 -0.142863470451E+04 0.37526E-04 -0.15816E-04 1088 0.257E-02 0.469E-02
DAV: 4 -0.142863470432E+04 0.19603E-06 -0.83697E-05 1040 0.188E-02
99 F= -.14286347E+04 E0= -.14286508E+04 d E =-.544163E-03
trial-energy change: -0.000544 1 .order -0.000460 -0.000669 -0.000252
step: 0.3604(harm= 0.4656) dis= 0.00230 next Energy= -1428.634736 (dE=-0.576E-03)
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bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863474720E+04 -0.42680E-04 -0.18793E-02 896 0.227E-01 0.320E-02
DAV: 2 -0.142863477963E+04 -0.32431E-04 -0.40224E-04 1016 0.300E-02 0.202E-02
DAV: 3 -0.142863477798E+04 0.16478E-05 -0.95759E-06 560 0.698E-03
100 F= -.14286348E+04 E0= -.14286509E+04 d E =-.617822E-03
curvature: -2.39 expect dE=-0.401E-02 dE for cont linesearch -0.577E-04
ZBRENT: increasing intervall
opt : 0.5005 next Energy= -1428.634921 (dE=-0.761E-03)