./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 0.394422421112E+04 0.39442E+04 -0.29018E+05 896 0.111E+03
DAV: 2 -0.105953365828E+04 -0.50038E+04 -0.48134E+04 1160 0.298E+02
DAV: 3 -0.152809168031E+04 -0.46856E+03 -0.46374E+03 1032 0.968E+01
DAV: 4 -0.153981300006E+04 -0.11721E+02 -0.11673E+02 1104 0.165E+01
DAV: 5 -0.154019400611E+04 -0.38101E+00 -0.38043E+00 1088 0.275E+00 0.630E+01
DAV: 6 -0.144847136100E+04 0.91723E+02 -0.17432E+02 1000 0.197E+01 0.343E+01
DAV: 7 -0.143020575304E+04 0.18266E+02 -0.49273E+01 1064 0.115E+01 0.160E+01
DAV: 8 -0.142843107518E+04 0.17747E+01 -0.10505E+01 1048 0.495E+00 0.586E+00
DAV: 9 -0.142837931447E+04 0.51761E-01 -0.12663E+00 1040 0.235E+00 0.194E+00
DAV: 10 -0.142837804031E+04 0.12742E-02 -0.33626E-01 992 0.113E+00 0.628E-01
DAV: 11 -0.142838490900E+04 -0.68687E-02 -0.61652E-02 1016 0.460E-01 0.349E-01
DAV: 12 -0.142838636539E+04 -0.14564E-02 -0.93177E-03 1016 0.230E-01 0.209E-01
DAV: 13 -0.142838519704E+04 0.11683E-02 -0.41680E-03 1000 0.185E-01 0.115E-01
DAV: 14 -0.142838356708E+04 0.16300E-02 -0.25100E-03 1048 0.138E-01 0.635E-02
DAV: 15 -0.142838302473E+04 0.54235E-03 -0.12442E-03 1048 0.833E-02 0.393E-02
DAV: 16 -0.142838285471E+04 0.17003E-03 -0.23071E-04 1112 0.409E-02 0.241E-02
DAV: 17 -0.142838278644E+04 0.68262E-04 -0.36967E-05 1008 0.264E-02 0.125E-02
DAV: 18 -0.142838274727E+04 0.39177E-04 -0.14612E-05 904 0.263E-02 0.753E-03
DAV: 19 -0.142838273115E+04 0.16114E-04 -0.47106E-05 1048 0.222E-02 0.622E-03
DAV: 20 -0.142838272477E+04 0.63784E-05 -0.23702E-05 840 0.132E-02
1 F= -.14283827E+04 E0= -.14283991E+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)= 0.123E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.123E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142819743069E+04 0.18530E+00 -0.22037E+01 920 0.782E+00 0.134E+00
DAV: 2 -0.142825511435E+04 -0.57684E-01 -0.82253E-01 1088 0.130E+00 0.830E-01
DAV: 3 -0.142824507639E+04 0.10038E-01 -0.24531E-02 1048 0.306E-01 0.515E-01
DAV: 4 -0.142824236134E+04 0.27151E-02 -0.14860E-02 1032 0.233E-01 0.190E-01
DAV: 5 -0.142824237264E+04 -0.11302E-04 -0.32491E-03 1040 0.110E-01 0.940E-02
DAV: 6 -0.142824234490E+04 0.27735E-04 -0.58581E-04 1040 0.448E-02 0.420E-02
DAV: 7 -0.142824231447E+04 0.30430E-04 -0.11630E-04 1024 0.214E-02 0.221E-02
DAV: 8 -0.142824230402E+04 0.10454E-04 -0.25060E-05 800 0.116E-02 0.769E-03
DAV: 9 -0.142824229965E+04 0.43671E-05 -0.62390E-06 632 0.681E-03
2 F= -.14282423E+04 E0= -.14282585E+04 d E =0.140425E+00
trial-energy change: 0.140425 1 .order 0.135957 -0.122736 0.394651
step: 0.2281(harm= 0.2372) dis= 0.00355 next Energy= -1428.396670 (dE=-0.139E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142837122762E+04 -0.12892E+00 -0.13150E+01 920 0.604E+00 0.104E+00
DAV: 2 -0.142840392427E+04 -0.32697E-01 -0.46571E-01 1080 0.982E-01 0.627E-01
DAV: 3 -0.142839801372E+04 0.59105E-02 -0.14601E-02 1048 0.236E-01 0.370E-01
DAV: 4 -0.142839662744E+04 0.13863E-02 -0.82926E-03 1024 0.174E-01 0.130E-01
DAV: 5 -0.142839666104E+04 -0.33604E-04 -0.17061E-03 1032 0.782E-02 0.666E-02
DAV: 6 -0.142839665145E+04 0.95865E-05 -0.28259E-04 1040 0.312E-02 0.307E-02
DAV: 7 -0.142839663689E+04 0.14561E-04 -0.58915E-05 1000 0.150E-02 0.156E-02
DAV: 8 -0.142839663385E+04 0.30383E-05 -0.12932E-05 640 0.806E-03
3 F= -.14283966E+04 E0= -.14284127E+04 d E =-.139091E-01
curvature: -0.12 expect dE=-0.589E-02 dE for cont linesearch -0.208E-07
trial: gam= 0.40368 g(F)= 0.497E-01 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.846E+00)
search vector abs. value= 0.698E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840178462E+04 -0.51477E-02 -0.47380E+00 912 0.373E+00 0.604E-01
DAV: 2 -0.142841160525E+04 -0.98206E-02 -0.13737E-01 1024 0.562E-01 0.409E-01
DAV: 3 -0.142840987483E+04 0.17304E-02 -0.50861E-03 1040 0.153E-01 0.258E-01
DAV: 4 -0.142840960019E+04 0.27463E-03 -0.40700E-03 1008 0.114E-01 0.956E-02
DAV: 5 -0.142840960722E+04 -0.70324E-05 -0.55435E-04 1064 0.471E-02 0.459E-02
DAV: 6 -0.142840960256E+04 0.46615E-05 -0.14748E-04 1016 0.216E-02 0.236E-02
DAV: 7 -0.142840959661E+04 0.59490E-05 -0.23729E-05 744 0.105E-02
4 F= -.14284096E+04 E0= -.14284257E+04 d E =-.129628E-01
trial-energy change: -0.012963 1 .order -0.013048 -0.042071 0.015975
step: 0.6114(harm= 0.6129) dis= 0.00598 next Energy= -1428.411811 (dE=-0.152E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841117500E+04 -0.15724E-02 -0.36260E-01 912 0.103E+00 0.165E-01
DAV: 2 -0.142841193979E+04 -0.76479E-03 -0.10367E-02 1032 0.155E-01 0.113E-01
DAV: 3 -0.142841181235E+04 0.12744E-03 -0.37352E-04 1032 0.415E-02 0.715E-02
DAV: 4 -0.142841179387E+04 0.18476E-04 -0.31067E-04 1016 0.315E-02 0.257E-02
DAV: 5 -0.142841179533E+04 -0.14607E-05 -0.40741E-05 872 0.129E-02
5 F= -.14284118E+04 E0= -.14284279E+04 d E =-.151615E-01
curvature: -0.43 expect dE=-0.190E-01 dE for cont linesearch -0.238E-06
trial: gam= 0.88651 g(F)= 0.441E-01 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.561E+00)
search vector abs. value= 0.994E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840524959E+04 0.65443E-02 -0.34795E+00 896 0.314E+00 0.498E-01
DAV: 2 -0.142841191812E+04 -0.66685E-02 -0.99724E-02 1064 0.459E-01 0.293E-01
DAV: 3 -0.142841083605E+04 0.10821E-02 -0.32199E-03 1056 0.114E-01 0.176E-01
DAV: 4 -0.142841068693E+04 0.14912E-03 -0.21333E-03 1032 0.814E-02 0.665E-02
DAV: 5 -0.142841069044E+04 -0.35061E-05 -0.32250E-04 1024 0.348E-02 0.312E-02
DAV: 6 -0.142841068652E+04 0.39232E-05 -0.60369E-05 1000 0.143E-02
6 F= -.14284107E+04 E0= -.14284265E+04 d E =0.110881E-02
trial-energy change: 0.001109 1 .order 0.001012 -0.024871 0.026896
step: 0.2681(harm= 0.2697) dis= 0.00293 next Energy= -1428.417725 (dE=-0.593E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841621095E+04 -0.55205E-02 -0.94835E-01 912 0.164E+00 0.257E-01
DAV: 2 -0.142841802648E+04 -0.18155E-02 -0.26430E-02 1064 0.237E-01 0.151E-01
DAV: 3 -0.142841774396E+04 0.28252E-03 -0.84185E-04 1048 0.585E-02 0.900E-02
DAV: 4 -0.142841770915E+04 0.34814E-04 -0.56675E-04 1024 0.420E-02 0.329E-02
DAV: 5 -0.142841771078E+04 -0.16325E-05 -0.84751E-05 1008 0.174E-02
7 F= -.14284177E+04 E0= -.14284336E+04 d E =-.591545E-02
curvature: -0.30 expect dE=-0.280E-02 dE for cont linesearch -0.119E-07
trial: gam= 0.21557 g(F)= 0.927E-02 g(S)= 0.000E+00 ort = 0.626E-04 (trialstep = 0.503E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841921169E+04 -0.15025E-02 -0.38358E-01 912 0.106E+00 0.143E-01
DAV: 2 -0.142841996328E+04 -0.75159E-03 -0.10106E-02 1056 0.153E-01 0.927E-02
DAV: 3 -0.142841988626E+04 0.77021E-04 -0.40144E-04 1080 0.364E-02 0.555E-02
DAV: 4 -0.142841986387E+04 0.22397E-04 -0.11376E-04 1024 0.215E-02 0.201E-02
DAV: 5 -0.142841986276E+04 0.11025E-05 -0.22210E-05 712 0.104E-02
8 F= -.14284199E+04 E0= -.14284357E+04 d E =-.215198E-02
trial-energy change: -0.002152 1 .order -0.002157 -0.004667 0.000354
step: 0.4672(harm= 0.4672) dis= 0.00240 next Energy= -1428.419880 (dE=-0.217E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841987242E+04 -0.85506E-05 -0.19068E-03 912 0.748E-02 0.104E-02
DAV: 2 -0.142841987509E+04 -0.26702E-05 -0.48168E-05 856 0.112E-02
9 F= -.14284199E+04 E0= -.14284357E+04 d E =-.216431E-02
curvature: -0.35 expect dE=-0.245E-02 dE for cont linesearch -0.177E-08
trial: gam= 0.75699 g(F)= 0.701E-02 g(S)= 0.000E+00 ort = 0.839E-05 (trialstep = 0.460E+00)
search vector abs. value= 0.150E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842115640E+04 -0.12840E-02 -0.35236E-01 896 0.101E+00 0.131E-01
DAV: 2 -0.142842178335E+04 -0.62695E-03 -0.80567E-03 1048 0.135E-01 0.847E-02
DAV: 3 -0.142842173391E+04 0.49443E-04 -0.25982E-04 1072 0.310E-02 0.519E-02
DAV: 4 -0.142842172066E+04 0.13249E-04 -0.10714E-04 1000 0.196E-02 0.169E-02
DAV: 5 -0.142842172072E+04 -0.58957E-07 -0.17933E-05 640 0.921E-03
10 F= -.14284217E+04 E0= -.14284375E+04 d E =-.184563E-02
trial-energy change: -0.001846 1 .order -0.001853 -0.003225 -0.000480
step: 0.5403(harm= 0.5403) dis= 0.00204 next Energy= -1428.421770 (dE=-0.189E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842174646E+04 -0.25797E-04 -0.10786E-02 912 0.177E-01 0.243E-02
DAV: 2 -0.142842176667E+04 -0.20209E-04 -0.25234E-04 1064 0.238E-02 0.149E-02
DAV: 3 -0.142842176513E+04 0.15335E-05 -0.62556E-06 528 0.541E-03
11 F= -.14284218E+04 E0= -.14284375E+04 d E =-.189005E-02
curvature: -0.58 expect dE=-0.406E-02 dE for cont linesearch -0.196E-06
trial: gam= 0.99332 g(F)= 0.703E-02 g(S)= 0.000E+00 ort = 0.714E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.220E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842267831E+04 -0.91164E-03 -0.27922E-01 896 0.898E-01 0.118E-01
DAV: 2 -0.142842323415E+04 -0.55584E-03 -0.68250E-03 1056 0.123E-01 0.726E-02
DAV: 3 -0.142842320239E+04 0.31763E-04 -0.20604E-04 1056 0.272E-02 0.445E-02
DAV: 4 -0.142842319734E+04 0.50478E-05 -0.74376E-05 1024 0.182E-02
12 F= -.14284232E+04 E0= -.14284389E+04 d E =-.143221E-02
trial-energy change: -0.001432 1 .order -0.001400 -0.002308 -0.000492
step: 0.4130(harm= 0.4130) dis= 0.00199 next Energy= -1428.423232 (dE=-0.147E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842324353E+04 -0.41141E-04 -0.20559E-02 912 0.243E-01 0.359E-02
DAV: 2 -0.142842328313E+04 -0.39603E-04 -0.50093E-04 1056 0.335E-02 0.209E-02
DAV: 3 -0.142842328077E+04 0.23590E-05 -0.14387E-05 624 0.790E-03
13 F= -.14284233E+04 E0= -.14284390E+04 d E =-.151564E-02
curvature: -0.64 expect dE=-0.266E-02 dE for cont linesearch -0.182E-05
trial: gam= 0.57365 g(F)= 0.416E-02 g(S)= 0.000E+00 ort = 0.250E-03 (trialstep = 0.343E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842406658E+04 -0.78344E-03 -0.15383E-01 896 0.660E-01 0.894E-02
DAV: 2 -0.142842434382E+04 -0.27724E-03 -0.35744E-03 1032 0.895E-02 0.552E-02
DAV: 3 -0.142842432497E+04 0.18852E-04 -0.10652E-04 1072 0.204E-02 0.332E-02
DAV: 4 -0.142842432333E+04 0.16408E-05 -0.50464E-05 984 0.142E-02
14 F= -.14284243E+04 E0= -.14284400E+04 d E =-.104255E-02
trial-energy change: -0.001043 1 .order -0.001017 -0.001475 -0.000559
step: 0.5516(harm= 0.5516) dis= 0.00194 next Energy= -1428.424468 (dE=-0.119E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842442718E+04 -0.10222E-03 -0.57544E-02 896 0.403E-01 0.565E-02
DAV: 2 -0.142842453273E+04 -0.10555E-03 -0.13555E-03 1032 0.554E-02 0.343E-02
DAV: 3 -0.142842452578E+04 0.69508E-05 -0.38901E-05 904 0.129E-02
15 F= -.14284245E+04 E0= -.14284402E+04 d E =-.124501E-02
curvature: -0.75 expect dE=-0.259E-02 dE for cont linesearch -0.245E-05
trial: gam= 0.82373 g(F)= 0.347E-02 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.383E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842514356E+04 -0.61082E-03 -0.19618E-01 896 0.741E-01 0.101E-01
DAV: 2 -0.142842547282E+04 -0.32927E-03 -0.43127E-03 1032 0.972E-02 0.607E-02
DAV: 3 -0.142842545497E+04 0.17859E-04 -0.13116E-04 1080 0.215E-02 0.360E-02
DAV: 4 -0.142842545451E+04 0.45924E-06 -0.49436E-05 992 0.152E-02
16 F= -.14284255E+04 E0= -.14284412E+04 d E =-.928723E-03
trial-energy change: -0.000929 1 .order -0.000897 -0.001390 -0.000404
step: 0.5400(harm= 0.5400) dis= 0.00171 next Energy= -1428.425505 (dE=-0.979E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842550955E+04 -0.54586E-04 -0.33015E-02 896 0.304E-01 0.435E-02
DAV: 2 -0.142842556481E+04 -0.55254E-04 -0.73915E-04 1032 0.407E-02 0.250E-02
DAV: 3 -0.142842556215E+04 0.26531E-05 -0.21475E-05 680 0.928E-03
17 F= -.14284256E+04 E0= -.14284413E+04 d E =-.103637E-02
curvature: -0.87 expect dE=-0.353E-02 dE for cont linesearch -0.293E-05
trial: gam= 1.16533 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.238E+00)
search vector abs. value= 0.204E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842615051E+04 -0.58570E-03 -0.13051E-01 896 0.604E-01 0.814E-02
DAV: 2 -0.142842637135E+04 -0.22084E-03 -0.28520E-03 1024 0.790E-02 0.496E-02
DAV: 3 -0.142842636025E+04 0.11099E-04 -0.81843E-05 1064 0.172E-02 0.295E-02
DAV: 4 -0.142842636055E+04 -0.29233E-06 -0.36958E-05 872 0.129E-02
18 F= -.14284264E+04 E0= -.14284421E+04 d E =-.798393E-03
trial-energy change: -0.000798 1 .order -0.000772 -0.001018 -0.000525
step: 0.4910(harm= 0.4910) dis= 0.00196 next Energy= -1428.426614 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842646951E+04 -0.10925E-03 -0.14885E-01 896 0.644E-01 0.868E-02
DAV: 2 -0.142842672957E+04 -0.26007E-03 -0.33304E-03 1024 0.855E-02 0.522E-02
DAV: 3 -0.142842671637E+04 0.13203E-04 -0.92134E-05 1064 0.187E-02 0.316E-02
DAV: 4 -0.142842671621E+04 0.16281E-06 -0.44988E-05 920 0.142E-02
19 F= -.14284267E+04 E0= -.14284424E+04 d E =-.115405E-02
curvature: -1.17 expect dE=-0.416E-02 dE for cont linesearch -0.249E-05
trial: gam= 0.84929 g(F)= 0.356E-02 g(S)= 0.000E+00 ort = 0.208E-03 (trialstep = 0.288E+00)
search vector abs. value= 0.186E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842728749E+04 -0.57113E-03 -0.16984E-01 896 0.686E-01 0.938E-02
DAV: 2 -0.142842757345E+04 -0.28595E-03 -0.37187E-03 1024 0.907E-02 0.569E-02
DAV: 3 -0.142842755542E+04 0.18028E-04 -0.10987E-04 1056 0.205E-02 0.340E-02
DAV: 4 -0.142842755589E+04 -0.47525E-06 -0.52560E-05 960 0.150E-02
20 F= -.14284276E+04 E0= -.14284432E+04 d E =-.839688E-03
trial-energy change: -0.000840 1 .order -0.000788 -0.001077 -0.000499
step: 0.4274(harm= 0.5376) dis= 0.00157 next Energy= -1428.427682 (dE=-0.966E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842769732E+04 -0.14190E-03 -0.39519E-02 896 0.331E-01 0.471E-02
DAV: 2 -0.142842776401E+04 -0.66694E-04 -0.87508E-04 1024 0.441E-02 0.280E-02
DAV: 3 -0.142842775976E+04 0.42556E-05 -0.23589E-05 720 0.101E-02
21 F= -.14284278E+04 E0= -.14284434E+04 d E =-.104355E-02
curvature: -1.08 expect dE=-0.253E-02 dE for cont linesearch -0.606E-04
ZBRENT: increasing intervall
opt : 0.7052 next Energy= -1428.427847 (dE=-0.113E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842754318E+04 0.22083E-03 -0.15640E-01 896 0.659E-01 0.910E-02
DAV: 2 -0.142842779646E+04 -0.25328E-03 -0.33301E-03 1024 0.857E-02 0.555E-02
DAV: 3 -0.142842778039E+04 0.16072E-04 -0.10123E-04 1056 0.194E-02 0.326E-02
DAV: 4 -0.142842778092E+04 -0.52269E-06 -0.45665E-05 936 0.141E-02
22 F= -.14284278E+04 E0= -.14284434E+04 d E =-.106471E-02
curvature: -1.56 expect dE=-0.105E-01 dE for cont linesearch -0.945E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5636 next Energy= -1428.427829 (dE=-0.111E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842777192E+04 0.84697E-05 -0.40644E-02 896 0.336E-01 0.427E-02
DAV: 2 -0.142842784037E+04 -0.68443E-04 -0.87252E-04 1016 0.438E-02 0.272E-02
DAV: 3 -0.142842783499E+04 0.53746E-05 -0.23849E-05 736 0.963E-03
23 F= -.14284278E+04 E0= -.14284434E+04 d E =-.111879E-02
curvature: -1.15 expect dE=-0.466E-02 dE for cont linesearch -0.479E-06
trial: gam= 1.24640 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.880E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.332E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842828141E+04 -0.44104E-03 -0.12848E-01 896 0.598E-01 0.763E-02
DAV: 2 -0.142842850128E+04 -0.21988E-03 -0.28020E-03 1008 0.788E-02 0.495E-02
DAV: 3 -0.142842848509E+04 0.16194E-04 -0.72287E-05 1064 0.177E-02 0.304E-02
DAV: 4 -0.142842848376E+04 0.13270E-05 -0.43287E-05 936 0.131E-02
24 F= -.14284285E+04 E0= -.14284441E+04 d E =-.648771E-03
trial-energy change: -0.000649 1 .order -0.000631 -0.000802 -0.000461
step: 0.4533(harm= 0.4533) dis= 0.00227 next Energy= -1428.428778 (dE=-0.943E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842853192E+04 -0.46833E-04 -0.23396E-01 896 0.806E-01 0.109E-01
DAV: 2 -0.142842891935E+04 -0.38743E-03 -0.50317E-03 1016 0.106E-01 0.690E-02
DAV: 3 -0.142842889210E+04 0.27247E-04 -0.13460E-04 1072 0.242E-02 0.419E-02
DAV: 4 -0.142842889208E+04 0.20278E-07 -0.82104E-05 992 0.180E-02
25 F= -.14284289E+04 E0= -.14284445E+04 d E =-.105709E-02
curvature: -1.81 expect dE=-0.587E-02 dE for cont linesearch -0.322E-05
trial: gam= 0.62090 g(F)= 0.324E-02 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.245E+00)
search vector abs. value= 0.164E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842944037E+04 -0.54827E-03 -0.95792E-02 896 0.518E-01 0.725E-02
DAV: 2 -0.142842959321E+04 -0.15284E-03 -0.20974E-03 1040 0.691E-02 0.449E-02
DAV: 3 -0.142842958085E+04 0.12361E-04 -0.63322E-05 1064 0.161E-02 0.267E-02
DAV: 4 -0.142842958055E+04 0.29976E-06 -0.33230E-05 816 0.117E-02
26 F= -.14284296E+04 E0= -.14284452E+04 d E =-.688468E-03
trial-energy change: -0.000688 1 .order -0.000654 -0.000831 -0.000478
step: 0.5764(harm= 0.5764) dis= 0.00221 next Energy= -1428.429870 (dE=-0.978E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842967652E+04 -0.95671E-04 -0.17552E-01 896 0.701E-01 0.962E-02
DAV: 2 -0.142842995885E+04 -0.28233E-03 -0.38017E-03 1032 0.928E-02 0.599E-02
DAV: 3 -0.142842993683E+04 0.22015E-04 -0.11400E-04 1064 0.213E-02 0.357E-02
DAV: 4 -0.142842993576E+04 0.10713E-05 -0.59592E-05 992 0.156E-02
27 F= -.14284299E+04 E0= -.14284455E+04 d E =-.104368E-02
curvature: -1.39 expect dE=-0.477E-02 dE for cont linesearch -0.997E-06
trial: gam= 1.21839 g(F)= 0.343E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.185E+00)
search vector abs. value= 0.274E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843033936E+04 -0.40253E-03 -0.88157E-02 896 0.497E-01 0.687E-02
DAV: 2 -0.142843048337E+04 -0.14401E-03 -0.19061E-03 1040 0.655E-02 0.431E-02
DAV: 3 -0.142843047208E+04 0.11294E-04 -0.52107E-05 1016 0.153E-02 0.260E-02
DAV: 4 -0.142843047182E+04 0.26383E-06 -0.32591E-05 832 0.112E-02
28 F= -.14284305E+04 E0= -.14284461E+04 d E =-.536054E-03
trial-energy change: -0.000536 1 .order -0.000504 -0.000612 -0.000395
step: 0.5232(harm= 0.5232) dis= 0.00288 next Energy= -1428.430799 (dE=-0.864E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843042424E+04 0.47837E-04 -0.29200E-01 896 0.905E-01 0.122E-01
DAV: 2 -0.142843090031E+04 -0.47606E-03 -0.62311E-03 1032 0.118E-01 0.775E-02
DAV: 3 -0.142843086420E+04 0.36110E-04 -0.17377E-04 1088 0.273E-02 0.465E-02
DAV: 4 -0.142843086241E+04 0.17847E-05 -0.97957E-05 1000 0.196E-02
29 F= -.14284309E+04 E0= -.14284464E+04 d E =-.926649E-03
curvature: -2.17 expect dE=-0.797E-02 dE for cont linesearch -0.539E-05
trial: gam= 0.99247 g(F)= 0.367E-02 g(S)= 0.000E+00 ort =-0.261E-03 (trialstep = 0.230E+00)
search vector abs. value= 0.302E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843128782E+04 -0.42362E-03 -0.14968E-01 896 0.646E-01 0.891E-02
DAV: 2 -0.142843152857E+04 -0.24075E-03 -0.31866E-03 1040 0.849E-02 0.561E-02
DAV: 3 -0.142843150988E+04 0.18690E-04 -0.87539E-05 1080 0.197E-02 0.338E-02
DAV: 4 -0.142843150897E+04 0.90883E-06 -0.52889E-05 936 0.144E-02
30 F= -.14284315E+04 E0= -.14284471E+04 d E =-.646557E-03
trial-energy change: -0.000647 1 .order -0.000591 -0.000784 -0.000398
step: 0.3349(harm= 0.4674) dis= 0.00220 next Energy= -1428.431605 (dE=-0.743E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843162556E+04 -0.11568E-03 -0.31228E-02 896 0.295E-01 0.419E-02
DAV: 2 -0.142843167606E+04 -0.50498E-04 -0.67477E-04 1040 0.392E-02 0.260E-02
DAV: 3 -0.142843167202E+04 0.40364E-05 -0.16977E-05 680 0.921E-03
31 F= -.14284317E+04 E0= -.14284473E+04 d E =-.809610E-03
curvature: -1.43 expect dE=-0.271E-02 dE for cont linesearch -0.703E-04
ZBRENT: increasing intervall
opt : 0.5448 next Energy= -1428.431821 (dE=-0.958E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843157895E+04 0.97102E-04 -0.12342E-01 896 0.587E-01 0.807E-02
DAV: 2 -0.142843176679E+04 -0.18784E-03 -0.25257E-03 1040 0.755E-02 0.512E-02
DAV: 3 -0.142843175203E+04 0.14764E-04 -0.70958E-05 1080 0.172E-02 0.301E-02
DAV: 4 -0.142843175119E+04 0.83364E-06 -0.38821E-05 888 0.125E-02
32 F= -.14284318E+04 E0= -.14284474E+04 d E =-.888783E-03
curvature: -3.02 expect dE=-0.123E-01 dE for cont linesearch -0.383E-04
trial: gam= 1.23547 g(F)= 0.409E-02 g(S)= 0.000E+00 ort =-0.619E-03 (trialstep = 0.182E+00)
search vector abs. value= 0.486E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843205550E+04 -0.30347E-03 -0.15345E-01 896 0.652E-01 0.882E-02
DAV: 2 -0.142843229985E+04 -0.24435E-03 -0.31840E-03 1032 0.846E-02 0.551E-02
DAV: 3 -0.142843228102E+04 0.18830E-04 -0.81066E-05 1072 0.190E-02 0.331E-02
DAV: 4 -0.142843228054E+04 0.47799E-06 -0.49669E-05 928 0.141E-02
33 F= -.14284323E+04 E0= -.14284479E+04 d E =-.529351E-03
trial-energy change: -0.000529 1 .order -0.000479 -0.000605 -0.000353
step: 0.2730(harm= 0.4374) dis= 0.00217 next Energy= -1428.432375 (dE=-0.624E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843239672E+04 -0.11569E-03 -0.38691E-02 896 0.327E-01 0.461E-02
DAV: 2 -0.142843245835E+04 -0.61638E-04 -0.81515E-04 1040 0.430E-02 0.282E-02
DAV: 3 -0.142843245352E+04 0.48335E-05 -0.19357E-05 712 0.991E-03
34 F= -.14284325E+04 E0= -.14284481E+04 d E =-.702328E-03
curvature: -1.87 expect dE=-0.473E-02 dE for cont linesearch -0.103E-03
ZBRENT: increasing intervall
opt : 0.4553 next Energy= -1428.432694 (dE=-0.943E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843240440E+04 0.53956E-04 -0.15290E-01 896 0.651E-01 0.892E-02
DAV: 2 -0.142843263535E+04 -0.23095E-03 -0.30725E-03 1040 0.830E-02 0.558E-02
DAV: 3 -0.142843261755E+04 0.17799E-04 -0.81579E-05 1064 0.186E-02 0.326E-02
DAV: 4 -0.142843261736E+04 0.18841E-06 -0.45904E-05 912 0.137E-02
35 F= -.14284326E+04 E0= -.14284483E+04 d E =-.866168E-03
curvature: -4.40 expect dE=-0.149E-01 dE for cont linesearch -0.855E-06
trial: gam= 0.50830 g(F)= 0.339E-02 g(S)= 0.000E+00 ort =-0.973E-04 (trialstep = 0.237E+00)
search vector abs. value= 0.159E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843307501E+04 -0.45746E-03 -0.85103E-02 896 0.489E-01 0.679E-02
DAV: 2 -0.142843321337E+04 -0.13836E-03 -0.18647E-03 1040 0.658E-02 0.443E-02
DAV: 3 -0.142843319839E+04 0.14976E-04 -0.54395E-05 1024 0.159E-02 0.268E-02
DAV: 4 -0.142843319664E+04 0.17564E-05 -0.38245E-05 872 0.120E-02
36 F= -.14284332E+04 E0= -.14284489E+04 d E =-.579274E-03
trial-energy change: -0.000579 1 .order -0.000547 -0.000789 -0.000304
step: 0.3845(harm= 0.3845) dis= 0.00141 next Energy= -1428.433259 (dE=-0.642E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843326052E+04 -0.62130E-04 -0.33350E-02 896 0.306E-01 0.436E-02
DAV: 2 -0.142843331525E+04 -0.54725E-04 -0.73783E-04 1048 0.414E-02 0.281E-02
DAV: 3 -0.142843330923E+04 0.60137E-05 -0.19293E-05 688 0.100E-02
37 F= -.14284333E+04 E0= -.14284490E+04 d E =-.691871E-03
curvature: -0.91 expect dE=-0.174E-02 dE for cont linesearch -0.184E-05
trial: gam= 0.59159 g(F)= 0.190E-02 g(S)= 0.000E+00 ort = 0.179E-03 (trialstep = 0.266E+00)
search vector abs. value= 0.766E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843365233E+04 -0.33709E-03 -0.51090E-02 896 0.383E-01 0.521E-02
DAV: 2 -0.142843373101E+04 -0.78677E-04 -0.10489E-03 1048 0.492E-02 0.342E-02
DAV: 3 -0.142843372347E+04 0.75416E-05 -0.31317E-05 808 0.119E-02
38 F= -.14284337E+04 E0= -.14284494E+04 d E =-.414237E-03
trial-energy change: -0.000414 1 .order -0.000418 -0.000535 -0.000301
step: 0.6077(harm= 0.6077) dis= 0.00147 next Energy= -1428.433920 (dE=-0.610E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843378315E+04 -0.52137E-04 -0.83941E-02 896 0.490E-01 0.674E-02
DAV: 2 -0.142843391054E+04 -0.12739E-03 -0.17004E-03 1048 0.626E-02 0.445E-02
DAV: 3 -0.142843389806E+04 0.12474E-04 -0.52504E-05 984 0.153E-02 0.263E-02
DAV: 4 -0.142843389731E+04 0.75839E-06 -0.29978E-05 800 0.114E-02
39 F= -.14284339E+04 E0= -.14284496E+04 d E =-.588073E-03
curvature: -1.16 expect dE=-0.307E-02 dE for cont linesearch -0.254E-05
trial: gam= 1.48335 g(F)= 0.265E-02 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.134E+00)
search vector abs. value= 0.191E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843414549E+04 -0.24742E-03 -0.31964E-02 896 0.300E-01 0.404E-02
DAV: 2 -0.142843419541E+04 -0.49926E-04 -0.65513E-04 1016 0.388E-02 0.258E-02
DAV: 3 -0.142843419162E+04 0.37930E-05 -0.16579E-05 640 0.896E-03
40 F= -.14284342E+04 E0= -.14284499E+04 d E =-.294313E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000294 1 .order -0.000291 -0.000329 -0.000252
step: 0.5359(harm= 0.5715) dis= 0.00200 next Energy= -1428.434600 (dE=-0.703E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843413604E+04 0.59373E-04 -0.28596E-01 896 0.898E-01 0.118E-01
DAV: 2 -0.142843456372E+04 -0.42768E-03 -0.56516E-03 1016 0.113E-01 0.767E-02
DAV: 3 -0.142843452964E+04 0.34078E-04 -0.16063E-04 1056 0.257E-02 0.450E-02
DAV: 4 -0.142843452935E+04 0.28958E-06 -0.92595E-05 1016 0.192E-02
41 F= -.14284345E+04 E0= -.14284503E+04 d E =-.632042E-03
curvature: -2.21 expect dE=-0.557E-02 dE for cont linesearch -0.271E-04
trial: gam= 0.86687 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.485E-03 (trialstep = 0.214E+00)
search vector abs. value= 0.161E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843481297E+04 -0.28333E-03 -0.68141E-02 896 0.438E-01 0.611E-02
DAV: 2 -0.142843492491E+04 -0.11194E-03 -0.14808E-03 1032 0.585E-02 0.382E-02
DAV: 3 -0.142843491722E+04 0.76949E-05 -0.44686E-05 944 0.135E-02
42 F= -.14284349E+04 E0= -.14284507E+04 d E =-.387870E-03
trial-energy change: -0.000388 1 .order -0.000365 -0.000451 -0.000279
step: 0.5637(harm= 0.5637) dis= 0.00206 next Energy= -1428.435122 (dE=-0.592E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843482007E+04 0.10485E-03 -0.17863E-01 896 0.710E-01 0.992E-02
DAV: 2 -0.142843509452E+04 -0.27446E-03 -0.37084E-03 1032 0.922E-02 0.626E-02
DAV: 3 -0.142843507428E+04 0.20248E-04 -0.11787E-04 1064 0.208E-02 0.361E-02
DAV: 4 -0.142843507402E+04 0.25279E-06 -0.51308E-05 992 0.149E-02
43 F= -.14284351E+04 E0= -.14284508E+04 d E =-.544675E-03
curvature: -2.15 expect dE=-0.610E-02 dE for cont linesearch -0.463E-04
ZBRENT: interpolating
opt : 0.4552 next Energy= -1428.435106 (dE=-0.577E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843506539E+04 0.88820E-05 -0.17243E-02 896 0.221E-01 0.277E-02
DAV: 2 -0.142843509221E+04 -0.26819E-04 -0.36065E-04 1016 0.286E-02 0.185E-02
DAV: 3 -0.142843508928E+04 0.29311E-05 -0.90534E-06 520 0.613E-03
44 F= -.14284351E+04 E0= -.14284508E+04 d E =-.559934E-03
curvature: -1.48 expect dE=-0.287E-02 dE for cont linesearch -0.127E-05
trial: gam= 0.62466 g(F)= 0.193E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.263E+00)
search vector abs. value= 0.834E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843539740E+04 -0.30519E-03 -0.56986E-02 896 0.404E-01 0.533E-02
DAV: 2 -0.142843549941E+04 -0.10200E-03 -0.13069E-03 1024 0.549E-02 0.341E-02
DAV: 3 -0.142843549095E+04 0.84612E-05 -0.36906E-05 864 0.126E-02
45 F= -.14284355E+04 E0= -.14284513E+04 d E =-.401665E-03
trial-energy change: -0.000402 1 .order -0.000406 -0.000527 -0.000284
step: 0.5709(harm= 0.5709) dis= 0.00142 next Energy= -1428.435662 (dE=-0.573E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843553236E+04 -0.32952E-04 -0.77433E-02 896 0.471E-01 0.675E-02
DAV: 2 -0.142843565716E+04 -0.12480E-03 -0.16788E-03 1032 0.621E-02 0.426E-02
DAV: 3 -0.142843564708E+04 0.10078E-04 -0.54583E-05 1024 0.148E-02 0.247E-02
DAV: 4 -0.142843564637E+04 0.71082E-06 -0.22293E-05 648 0.103E-02
46 F= -.14284356E+04 E0= -.14284514E+04 d E =-.557088E-03
curvature: -1.19 expect dE=-0.283E-02 dE for cont linesearch -0.847E-06
trial: gam= 1.35908 g(F)= 0.238E-02 g(S)= 0.000E+00 ort =-0.772E-04 (trialstep = 0.154E+00)
search vector abs. value= 0.176E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843587527E+04 -0.22819E-03 -0.42410E-02 896 0.347E-01 0.467E-02
DAV: 2 -0.142843594926E+04 -0.73986E-04 -0.93841E-04 1040 0.459E-02 0.288E-02
DAV: 3 -0.142843594436E+04 0.48946E-05 -0.23627E-05 752 0.103E-02
47 F= -.14284359E+04 E0= -.14284518E+04 d E =-.297992E-03
trial-energy change: -0.000298 1 .order -0.000296 -0.000350 -0.000241
step: 0.4941(harm= 0.4941) dis= 0.00177 next Energy= -1428.436209 (dE=-0.562E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843584962E+04 0.99637E-04 -0.20617E-01 896 0.766E-01 0.102E-01
DAV: 2 -0.142843619524E+04 -0.34562E-03 -0.44315E-03 1032 0.995E-02 0.640E-02
DAV: 3 -0.142843617172E+04 0.23523E-04 -0.12084E-04 1056 0.220E-02 0.375E-02
DAV: 4 -0.142843617143E+04 0.29178E-06 -0.62436E-05 984 0.159E-02
48 F= -.14284362E+04 E0= -.14284520E+04 d E =-.525059E-03
curvature: -1.91 expect dE=-0.416E-02 dE for cont linesearch -0.223E-04
ZBRENT: interpolating
opt : 0.4178 next Energy= -1428.436189 (dE=-0.542E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843615769E+04 0.14026E-04 -0.10282E-02 896 0.171E-01 0.205E-02
DAV: 2 -0.142843617443E+04 -0.16735E-04 -0.21974E-04 1016 0.222E-02 0.138E-02
DAV: 3 -0.142843617271E+04 0.17175E-05 -0.52745E-06 496 0.469E-03
49 F= -.14284362E+04 E0= -.14284520E+04 d E =-.526342E-03
curvature: -1.48 expect dE=-0.239E-02 dE for cont linesearch -0.275E-05
trial: gam= 0.52479 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.207E+00)
search vector abs. value= 0.665E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843641173E+04 -0.23730E-03 -0.29701E-02 896 0.291E-01 0.373E-02
DAV: 2 -0.142843646291E+04 -0.51175E-04 -0.66209E-04 1008 0.391E-02 0.236E-02
DAV: 3 -0.142843645833E+04 0.45797E-05 -0.16774E-05 664 0.864E-03
50 F= -.14284365E+04 E0= -.14284523E+04 d E =-.285615E-03
trial-energy change: -0.000286 1 .order -0.000288 -0.000354 -0.000223
step: 0.5578(harm= 0.5578) dis= 0.00115 next Energy= -1428.436650 (dE=-0.477E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843651436E+04 -0.51457E-04 -0.84574E-02 896 0.492E-01 0.661E-02
DAV: 2 -0.142843664935E+04 -0.13499E-03 -0.17931E-03 1032 0.644E-02 0.412E-02
DAV: 3 -0.142843663858E+04 0.10772E-04 -0.54612E-05 1016 0.146E-02 0.239E-02
DAV: 4 -0.142843663777E+04 0.80605E-06 -0.24782E-05 656 0.105E-02
51 F= -.14284366E+04 E0= -.14284525E+04 d E =-.465061E-03
curvature: -1.08 expect dE=-0.165E-02 dE for cont linesearch -0.208E-05
trial: gam= 1.07383 g(F)= 0.153E-02 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.206E+00)
search vector abs. value= 0.895E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843682100E+04 -0.18242E-03 -0.37672E-02 896 0.327E-01 0.444E-02
DAV: 2 -0.142843688455E+04 -0.63547E-04 -0.83844E-04 1016 0.439E-02 0.285E-02
DAV: 3 -0.142843687906E+04 0.54872E-05 -0.21799E-05 720 0.102E-02
52 F= -.14284369E+04 E0= -.14284527E+04 d E =-.241288E-03
trial-energy change: -0.000241 1 .order -0.000235 -0.000289 -0.000181
step: 0.5518(harm= 0.5518) dis= 0.00141 next Energy= -1428.437025 (dE=-0.388E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843684037E+04 0.44177E-04 -0.10551E-01 896 0.548E-01 0.748E-02
DAV: 2 -0.142843700661E+04 -0.16624E-03 -0.22461E-03 1016 0.719E-02 0.481E-02
DAV: 3 -0.142843699294E+04 0.13669E-04 -0.68297E-05 1072 0.168E-02 0.285E-02
DAV: 4 -0.142843699248E+04 0.45827E-06 -0.38750E-05 872 0.125E-02
53 F= -.14284370E+04 E0= -.14284528E+04 d E =-.354710E-03
curvature: -1.76 expect dE=-0.372E-02 dE for cont linesearch -0.193E-04
ZBRENT: interpolating
opt : 0.4609 next Energy= -1428.437007 (dE=-0.369E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843698749E+04 0.54531E-05 -0.72513E-03 896 0.144E-01 0.177E-02
DAV: 2 -0.142843699913E+04 -0.11645E-04 -0.15339E-04 992 0.187E-02 0.121E-02
DAV: 3 -0.142843699787E+04 0.12591E-05 -0.41723E-06 496 0.429E-03
54 F= -.14284370E+04 E0= -.14284528E+04 d E =-.360102E-03
curvature: -1.30 expect dE=-0.199E-02 dE for cont linesearch -0.885E-06
trial: gam= 0.86845 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.782E-04 (trialstep = 0.257E+00)
search vector abs. value= 0.842E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843721054E+04 -0.21141E-03 -0.58966E-02 896 0.410E-01 0.534E-02
DAV: 2 -0.142843731612E+04 -0.10558E-03 -0.13449E-03 1040 0.552E-02 0.336E-02
DAV: 3 -0.142843730775E+04 0.83691E-05 -0.33081E-05 832 0.119E-02
55 F= -.14284373E+04 E0= -.14284531E+04 d E =-.309879E-03
trial-energy change: -0.000310 1 .order -0.000314 -0.000411 -0.000218
step: 0.5459(harm= 0.5459) dis= 0.00142 next Energy= -1428.437435 (dE=-0.437E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843731203E+04 0.40884E-05 -0.73700E-02 896 0.458E-01 0.642E-02
DAV: 2 -0.142843743131E+04 -0.11928E-03 -0.15943E-03 1048 0.603E-02 0.395E-02
DAV: 3 -0.142843742265E+04 0.86588E-05 -0.46925E-05 936 0.135E-02
56 F= -.14284374E+04 E0= -.14284532E+04 d E =-.424777E-03
curvature: -1.44 expect dE=-0.213E-02 dE for cont linesearch -0.105E-06
trial: gam= 1.07973 g(F)= 0.148E-02 g(S)= 0.000E+00 ort =-0.248E-04 (trialstep = 0.236E+00)
search vector abs. value= 0.112E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843760676E+04 -0.17545E-03 -0.62082E-02 896 0.419E-01 0.571E-02
DAV: 2 -0.142843770138E+04 -0.94619E-04 -0.12578E-03 1024 0.535E-02 0.367E-02
DAV: 3 -0.142843769454E+04 0.68362E-05 -0.34772E-05 856 0.123E-02
57 F= -.14284377E+04 E0= -.14284535E+04 d E =-.271888E-03
trial-energy change: -0.000272 1 .order -0.000272 -0.000343 -0.000201
step: 0.5696(harm= 0.5696) dis= 0.00161 next Energy= -1428.437837 (dE=-0.414E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843763955E+04 0.61821E-04 -0.12509E-01 896 0.595E-01 0.791E-02
DAV: 2 -0.142843783617E+04 -0.19662E-03 -0.25558E-03 1024 0.760E-02 0.511E-02
DAV: 3 -0.142843782211E+04 0.14058E-04 -0.69748E-05 1072 0.171E-02 0.300E-02
DAV: 4 -0.142843782266E+04 -0.54950E-06 -0.37761E-05 864 0.123E-02
58 F= -.14284378E+04 E0= -.14284536E+04 d E =-.400012E-03
curvature: -2.20 expect dE=-0.409E-02 dE for cont linesearch -0.946E-05
trial: gam= 1.23756 g(F)= 0.186E-02 g(S)= 0.000E+00 ort =-0.220E-03 (trialstep = 0.183E+00)
search vector abs. value= 0.185E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843799485E+04 -0.17274E-03 -0.62931E-02 896 0.420E-01 0.558E-02
DAV: 2 -0.142843809964E+04 -0.10479E-03 -0.13354E-03 1024 0.550E-02 0.352E-02
DAV: 3 -0.142843809200E+04 0.76426E-05 -0.31335E-05 800 0.121E-02
59 F= -.14284381E+04 E0= -.14284539E+04 d E =-.269333E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000269 1 .order -0.000255 -0.000291 -0.000220
step: 0.7338(harm= 0.7573) dis= 0.00265 next Energy= -1428.438423 (dE=-0.600E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843742970E+04 0.66994E-03 -0.56130E-01 896 0.125E+00 0.166E-01
DAV: 2 -0.142843832476E+04 -0.89507E-03 -0.11604E-02 1024 0.162E-01 0.105E-01
DAV: 3 -0.142843826000E+04 0.64763E-04 -0.30230E-04 1072 0.350E-02 0.612E-02
DAV: 4 -0.142843826047E+04 -0.46505E-06 -0.16456E-04 1016 0.253E-02 0.170E-02
DAV: 5 -0.142843825973E+04 0.73433E-06 -0.25652E-05 688 0.114E-02
60 F= -.14284383E+04 E0= -.14284541E+04 d E =-.437068E-03
curvature: -4.42 expect dE=-0.134E-01 dE for cont linesearch -0.109E-03
ZBRENT: interpolating
opt : 0.5353 next Energy= -1428.438327 (dE=-0.504E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843820693E+04 0.53539E-04 -0.73082E-02 896 0.453E-01 0.582E-02
DAV: 2 -0.142843832100E+04 -0.11407E-03 -0.15134E-03 1024 0.587E-02 0.375E-02
DAV: 3 -0.142843831133E+04 0.96747E-05 -0.39400E-05 888 0.127E-02
61 F= -.14284383E+04 E0= -.14284541E+04 d E =-.488661E-03
curvature: -2.72 expect dE=-0.447E-02 dE for cont linesearch -0.464E-06
trial: gam= 0.74165 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.563E-04 (trialstep = 0.254E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843851754E+04 -0.19654E-03 -0.80728E-02 896 0.475E-01 0.591E-02
DAV: 2 -0.142843865816E+04 -0.14062E-03 -0.17678E-03 1024 0.631E-02 0.387E-02
DAV: 3 -0.142843864613E+04 0.12029E-04 -0.43052E-05 944 0.138E-02 0.233E-02
DAV: 4 -0.142843864462E+04 0.15145E-05 -0.26505E-05 728 0.102E-02
62 F= -.14284386E+04 E0= -.14284544E+04 d E =-.333290E-03
trial-energy change: -0.000333 1 .order -0.000321 -0.000429 -0.000214
step: 0.5074(harm= 0.5074) dis= 0.00130 next Energy= -1428.438740 (dE=-0.428E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843866886E+04 -0.22727E-04 -0.79976E-02 896 0.473E-01 0.634E-02
DAV: 2 -0.142843880172E+04 -0.13286E-03 -0.17092E-03 1024 0.624E-02 0.403E-02
DAV: 3 -0.142843879127E+04 0.10449E-04 -0.45285E-05 960 0.141E-02 0.241E-02
DAV: 4 -0.142843879129E+04 -0.22279E-07 -0.27732E-05 776 0.104E-02
63 F= -.14284388E+04 E0= -.14284546E+04 d E =-.479965E-03
curvature: -1.79 expect dE=-0.259E-02 dE for cont linesearch -0.128E-05
trial: gam= 0.83184 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.921E-04 (trialstep = 0.305E+00)
search vector abs. value= 0.985E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843899139E+04 -0.20012E-03 -0.91732E-02 896 0.508E-01 0.679E-02
DAV: 2 -0.142843914685E+04 -0.15546E-03 -0.20007E-03 1040 0.677E-02 0.450E-02
DAV: 3 -0.142843913294E+04 0.13909E-04 -0.57282E-05 1048 0.160E-02 0.270E-02
DAV: 4 -0.142843913235E+04 0.58869E-06 -0.32624E-05 848 0.115E-02
64 F= -.14284391E+04 E0= -.14284549E+04 d E =-.341065E-03
trial-energy change: -0.000341 1 .order -0.000312 -0.000464 -0.000161
step: 0.4657(harm= 0.4657) dis= 0.00122 next Energy= -1428.439146 (dE=-0.355E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843914872E+04 -0.15779E-04 -0.25718E-02 896 0.269E-01 0.371E-02
DAV: 2 -0.142843919304E+04 -0.44322E-04 -0.56645E-04 1040 0.361E-02 0.243E-02
DAV: 3 -0.142843918915E+04 0.38965E-05 -0.13925E-05 600 0.865E-03
65 F= -.14284392E+04 E0= -.14284550E+04 d E =-.397858E-03
curvature: -1.51 expect dE=-0.190E-02 dE for cont linesearch -0.210E-05
trial: gam= 0.98345 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.110E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843936645E+04 -0.17341E-03 -0.97740E-02 896 0.523E-01 0.700E-02
DAV: 2 -0.142843951958E+04 -0.15312E-03 -0.20116E-03 1024 0.675E-02 0.453E-02
DAV: 3 -0.142843950751E+04 0.12066E-04 -0.54432E-05 1032 0.151E-02 0.263E-02
DAV: 4 -0.142843950819E+04 -0.67732E-06 -0.31521E-05 808 0.113E-02
66 F= -.14284395E+04 E0= -.14284553E+04 d E =-.319039E-03
trial-energy change: -0.000319 1 .order -0.000297 -0.000414 -0.000181
step: 0.5340(harm= 0.5340) dis= 0.00142 next Energy= -1428.439556 (dE=-0.367E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843953198E+04 -0.24471E-04 -0.59128E-02 896 0.407E-01 0.542E-02
DAV: 2 -0.142843963081E+04 -0.98834E-04 -0.12575E-03 1024 0.534E-02 0.350E-02
DAV: 3 -0.142843962316E+04 0.76576E-05 -0.30210E-05 800 0.121E-02
67 F= -.14284396E+04 E0= -.14284554E+04 d E =-.434009E-03
curvature: -2.14 expect dE=-0.270E-02 dE for cont linesearch -0.130E-04
ZBRENT: increasing intervall
opt : 0.9999 next Energy= -1428.439585 (dE=-0.396E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843916777E+04 0.46305E-03 -0.23374E-01 896 0.809E-01 0.108E-01
DAV: 2 -0.142843953331E+04 -0.36555E-03 -0.47973E-03 1016 0.104E-01 0.699E-02
DAV: 3 -0.142843950439E+04 0.28922E-04 -0.13021E-04 1080 0.234E-02 0.407E-02
DAV: 4 -0.142843950565E+04 -0.12580E-05 -0.73718E-05 992 0.172E-02
68 F= -.14284395E+04 E0= -.14284553E+04 d E =-.316503E-03
curvature: 6.23 expect dE= 0.305E-01 dE for cont linesearch 0.535E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6320 next Energy= -1428.439636 (dE=-0.447E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843943189E+04 0.72506E-04 -0.14604E-01 896 0.640E-01 0.808E-02
DAV: 2 -0.142843966000E+04 -0.22812E-03 -0.30220E-03 1016 0.825E-02 0.537E-02
DAV: 3 -0.142843963859E+04 0.21418E-04 -0.79918E-05 1064 0.181E-02 0.311E-02
DAV: 4 -0.142843963690E+04 0.16855E-05 -0.42793E-05 920 0.131E-02
69 F= -.14284396E+04 E0= -.14284555E+04 d E =-.447752E-03
curvature: -0.15 expect dE=-0.259E-03 dE for cont linesearch -0.473E-06
trial: gam= 1.35071 g(F)= 0.175E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.181E+00)
search vector abs. value= 0.224E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843980879E+04 -0.17021E-03 -0.72387E-02 896 0.449E-01 0.566E-02
DAV: 2 -0.142843992083E+04 -0.11204E-03 -0.14738E-03 1000 0.578E-02 0.374E-02
DAV: 3 -0.142843991072E+04 0.10109E-04 -0.36962E-05 880 0.126E-02 0.218E-02
DAV: 4 -0.142843991022E+04 0.50226E-06 -0.24843E-05 712 0.983E-03
70 F= -.14284399E+04 E0= -.14284557E+04 d E =-.273316E-03
trial-energy change: -0.000273 1 .order -0.000277 -0.000363 -0.000190
step: 0.3796(harm= 0.3796) dis= 0.00146 next Energy= -1428.440018 (dE=-0.381E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843995439E+04 -0.43670E-04 -0.88029E-02 896 0.495E-01 0.652E-02
DAV: 2 -0.142844009703E+04 -0.14264E-03 -0.18338E-03 1000 0.645E-02 0.423E-02
DAV: 3 -0.142844008594E+04 0.11093E-04 -0.46518E-05 976 0.145E-02 0.251E-02
DAV: 4 -0.142844008630E+04 -0.35889E-06 -0.30621E-05 824 0.109E-02
71 F= -.14284401E+04 E0= -.14284559E+04 d E =-.449399E-03
curvature: -2.11 expect dE=-0.240E-02 dE for cont linesearch -0.125E-04
ZBRENT: increasing intervall
opt : 0.7770 next Energy= -1428.439958 (dE=-0.321E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843953044E+04 0.55550E-03 -0.35150E-01 896 0.990E-01 0.129E-01
DAV: 2 -0.142844009339E+04 -0.56295E-03 -0.72781E-03 1000 0.128E-01 0.842E-02
DAV: 3 -0.142844004832E+04 0.45070E-04 -0.18881E-04 1080 0.287E-02 0.498E-02
DAV: 4 -0.142844004859E+04 -0.27532E-06 -0.11801E-04 1024 0.215E-02 0.143E-02
DAV: 5 -0.142844004792E+04 0.67282E-06 -0.18484E-05 600 0.996E-03
72 F= -.14284400E+04 E0= -.14284558E+04 d E =-.411021E-03
curvature: 21.74 expect dE= 0.887E-01 dE for cont linesearch 0.698E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4989 next Energy= -1428.440108 (dE=-0.471E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843989183E+04 0.15676E-03 -0.17147E-01 896 0.691E-01 0.892E-02
DAV: 2 -0.142844015456E+04 -0.26273E-03 -0.35065E-03 1000 0.894E-02 0.585E-02
DAV: 3 -0.142844013113E+04 0.23432E-04 -0.95004E-05 1072 0.199E-02 0.342E-02
DAV: 4 -0.142844012989E+04 0.12369E-05 -0.55850E-05 976 0.147E-02
73 F= -.14284401E+04 E0= -.14284559E+04 d E =-.492994E-03
curvature: -0.68 expect dE=-0.110E-02 dE for cont linesearch -0.594E-05
ZBRENT: bisectioning
opt : 0.6380 next Energy= -1428.440198 (dE=-0.561E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844006204E+04 0.69093E-04 -0.42581E-02 896 0.345E-01 0.431E-02
DAV: 2 -0.142844012663E+04 -0.64594E-04 -0.86113E-04 992 0.442E-02 0.287E-02
DAV: 3 -0.142844012045E+04 0.61828E-05 -0.20894E-05 728 0.961E-03
74 F= -.14284401E+04 E0= -.14284559E+04 d E =-.483550E-03
curvature: -7.75 expect dE=-0.199E-01 dE for cont linesearch -0.266E-04
trial: gam= 1.54812 g(F)= 0.258E-02 g(S)= 0.000E+00 ort =-0.277E-03 (trialstep = 0.110E+00)
search vector abs. value= 0.553E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844023654E+04 -0.10990E-03 -0.66498E-02 896 0.430E-01 0.576E-02
DAV: 2 -0.142844033633E+04 -0.99793E-04 -0.13213E-03 1008 0.546E-02 0.369E-02
DAV: 3 -0.142844032925E+04 0.70766E-05 -0.33377E-05 840 0.120E-02
75 F= -.14284403E+04 E0= -.14284561E+04 d E =-.208802E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000209 1 .order -0.000211 -0.000236 -0.000186
step: 0.4405(harm= 0.5155) dis= 0.00281 next Energy= -1428.440674 (dE=-0.553E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843978322E+04 0.55311E-03 -0.60182E-01 896 0.129E+00 0.170E-01
DAV: 2 -0.142844071782E+04 -0.93460E-03 -0.12187E-02 1000 0.165E-01 0.110E-01
DAV: 3 -0.142844064914E+04 0.68682E-04 -0.31068E-04 1080 0.360E-02 0.640E-02
DAV: 4 -0.142844065241E+04 -0.32660E-05 -0.18306E-04 1008 0.266E-02 0.178E-02
DAV: 5 -0.142844065107E+04 0.13382E-05 -0.30131E-05 744 0.124E-02
76 F= -.14284407E+04 E0= -.14284564E+04 d E =-.530619E-03
curvature: -6.41 expect dE=-0.188E-01 dE for cont linesearch -0.184E-05
trial: gam= 0.66056 g(F)= 0.292E-02 g(S)= 0.000E+00 ort = 0.126E-03 (trialstep = 0.176E+00)
search vector abs. value= 0.272E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844096470E+04 -0.31229E-03 -0.87082E-02 896 0.494E-01 0.654E-02
DAV: 2 -0.142844111167E+04 -0.14697E-03 -0.18621E-03 1024 0.646E-02 0.414E-02
DAV: 3 -0.142844110119E+04 0.10482E-04 -0.46564E-05 968 0.142E-02 0.242E-02
DAV: 4 -0.142844110154E+04 -0.34969E-06 -0.25166E-05 712 0.101E-02
77 F= -.14284411E+04 E0= -.14284568E+04 d E =-.450473E-03
trial-energy change: -0.000450 1 .order -0.000428 -0.000530 -0.000326
step: 0.4571(harm= 0.4571) dis= 0.00212 next Energy= -1428.441338 (dE=-0.687E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844109149E+04 0.97064E-05 -0.22126E-01 896 0.787E-01 0.105E-01
DAV: 2 -0.142844145613E+04 -0.36465E-03 -0.47235E-03 1024 0.103E-01 0.663E-02
DAV: 3 -0.142844142838E+04 0.27750E-04 -0.12470E-04 1080 0.229E-02 0.390E-02
DAV: 4 -0.142844142872E+04 -0.33216E-06 -0.66515E-05 1008 0.162E-02
78 F= -.14284414E+04 E0= -.14284571E+04 d E =-.777647E-03
curvature: -2.07 expect dE=-0.425E-02 dE for cont linesearch -0.339E-08
trial: gam= 0.77199 g(F)= 0.205E-02 g(S)= 0.000E+00 ort = 0.668E-05 (trialstep = 0.232E+00)
search vector abs. value= 0.183E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844169336E+04 -0.26498E-03 -0.96184E-02 896 0.521E-01 0.704E-02
DAV: 2 -0.142844185203E+04 -0.15867E-03 -0.20733E-03 1032 0.688E-02 0.465E-02
DAV: 3 -0.142844183838E+04 0.13647E-04 -0.56474E-05 1040 0.163E-02 0.281E-02
DAV: 4 -0.142844183843E+04 -0.55108E-07 -0.40091E-05 888 0.122E-02
79 F= -.14284418E+04 E0= -.14284575E+04 d E =-.409718E-03
trial-energy change: -0.000410 1 .order -0.000367 -0.000479 -0.000254
step: 0.3319(harm= 0.4961) dis= 0.00133 next Energy= -1428.441896 (dE=-0.468E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844191406E+04 -0.75685E-04 -0.17715E-02 896 0.224E-01 0.307E-02
DAV: 2 -0.142844194407E+04 -0.30005E-04 -0.39058E-04 1040 0.299E-02 0.202E-02
DAV: 3 -0.142844194127E+04 0.28003E-05 -0.86546E-06 528 0.717E-03
80 F= -.14284419E+04 E0= -.14284576E+04 d E =-.512553E-03
curvature: -1.35 expect dE=-0.132E-02 dE for cont linesearch -0.531E-04
ZBRENT: increasing intervall
opt : 0.5308 next Energy= -1428.442061 (dE=-0.632E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844191875E+04 0.25323E-04 -0.69737E-02 896 0.444E-01 0.599E-02
DAV: 2 -0.142844202574E+04 -0.10699E-03 -0.14436E-03 1032 0.576E-02 0.393E-02
DAV: 3 -0.142844201637E+04 0.93641E-05 -0.39421E-05 904 0.134E-02
81 F= -.14284420E+04 E0= -.14284577E+04 d E =-.587659E-03
curvature: -3.04 expect dE=-0.649E-02 dE for cont linesearch -0.161E-06
trial: gam= 1.19413 g(F)= 0.213E-02 g(S)= 0.000E+00 ort =-0.311E-04 (trialstep = 0.190E+00)
search vector abs. value= 0.281E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844219685E+04 -0.17111E-03 -0.10155E-01 896 0.533E-01 0.725E-02
DAV: 2 -0.142844235249E+04 -0.15564E-03 -0.20750E-03 1016 0.684E-02 0.454E-02
DAV: 3 -0.142844234184E+04 0.10648E-04 -0.58787E-05 1048 0.152E-02 0.260E-02
DAV: 4 -0.142844234258E+04 -0.73513E-06 -0.29227E-05 760 0.109E-02
82 F= -.14284423E+04 E0= -.14284580E+04 d E =-.326205E-03
trial-energy change: -0.000326 1 .order -0.000304 -0.000398 -0.000210
step: 0.4022(harm= 0.4022) dis= 0.00209 next Energy= -1428.442438 (dE=-0.421E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844233498E+04 0.68624E-05 -0.12861E-01 896 0.599E-01 0.791E-02
DAV: 2 -0.142844254706E+04 -0.21207E-03 -0.27186E-03 1016 0.780E-02 0.499E-02
DAV: 3 -0.142844253193E+04 0.15125E-04 -0.67983E-05 1056 0.171E-02 0.293E-02
DAV: 4 -0.142844253234E+04 -0.41154E-06 -0.40048E-05 856 0.124E-02
83 F= -.14284425E+04 E0= -.14284582E+04 d E =-.515968E-03
curvature: -2.70 expect dE=-0.466E-02 dE for cont linesearch -0.353E-05
trial: gam= 0.43050 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.192E-03 (trialstep = 0.232E+00)
search vector abs. value= 0.710E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844280969E+04 -0.27776E-03 -0.39244E-02 896 0.331E-01 0.463E-02
DAV: 2 -0.142844287735E+04 -0.67661E-04 -0.88513E-04 1048 0.454E-02 0.293E-02
DAV: 3 -0.142844287098E+04 0.63710E-05 -0.25666E-05 768 0.110E-02
84 F= -.14284429E+04 E0= -.14284585E+04 d E =-.338634E-03
trial-energy change: -0.000339 1 .order -0.000329 -0.000420 -0.000239
step: 0.5395(harm= 0.5395) dis= 0.00137 next Energy= -1428.443020 (dE=-0.487E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844289075E+04 -0.13403E-04 -0.67485E-02 896 0.435E-01 0.624E-02
DAV: 2 -0.142844299851E+04 -0.10776E-03 -0.14562E-03 1048 0.582E-02 0.394E-02
DAV: 3 -0.142844298826E+04 0.10243E-04 -0.47352E-05 984 0.138E-02 0.228E-02
DAV: 4 -0.142844298789E+04 0.37432E-06 -0.22921E-05 712 0.960E-03
85 F= -.14284430E+04 E0= -.14284586E+04 d E =-.455546E-03
curvature: -1.06 expect dE=-0.236E-02 dE for cont linesearch -0.138E-04
ZBRENT: interpolating
opt : 0.4695 next Energy= -1428.442999 (dE=-0.466E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844298960E+04 -0.13328E-05 -0.35194E-03 896 0.995E-02 0.125E-02
DAV: 2 -0.142844299485E+04 -0.52563E-05 -0.76539E-05 984 0.133E-02
86 F= -.14284430E+04 E0= -.14284586E+04 d E =-.462510E-03
curvature: -0.82 expect dE=-0.133E-02 dE for cont linesearch -0.587E-06
trial: gam= 1.09261 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.714E-04 (trialstep = 0.194E+00)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844318673E+04 -0.19713E-03 -0.38596E-02 896 0.330E-01 0.415E-02
DAV: 2 -0.142844325533E+04 -0.68599E-04 -0.84950E-04 1016 0.441E-02 0.265E-02
DAV: 3 -0.142844325018E+04 0.51478E-05 -0.20195E-05 704 0.975E-03
87 F= -.14284433E+04 E0= -.14284589E+04 d E =-.255327E-03
trial-energy change: -0.000255 1 .order -0.000262 -0.000329 -0.000194
step: 0.4744(harm= 0.4744) dis= 0.00146 next Energy= -1428.443397 (dE=-0.402E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844327390E+04 -0.18569E-04 -0.80261E-02 896 0.475E-01 0.654E-02
DAV: 2 -0.142844340178E+04 -0.12788E-03 -0.16835E-03 1056 0.622E-02 0.419E-02
DAV: 3 -0.142844339158E+04 0.10197E-04 -0.49082E-05 992 0.144E-02 0.246E-02
DAV: 4 -0.142844339148E+04 0.10512E-06 -0.27631E-05 768 0.103E-02
88 F= -.14284434E+04 E0= -.14284590E+04 d E =-.396627E-03
curvature: -1.43 expect dE=-0.201E-02 dE for cont linesearch -0.504E-06
trial: gam= 0.74613 g(F)= 0.140E-02 g(S)= 0.000E+00 ort =-0.600E-04 (trialstep = 0.250E+00)
search vector abs. value= 0.702E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844358258E+04 -0.19100E-03 -0.46726E-02 896 0.361E-01 0.484E-02
DAV: 2 -0.142844366487E+04 -0.82289E-04 -0.10362E-03 1048 0.481E-02 0.303E-02
DAV: 3 -0.142844365830E+04 0.65716E-05 -0.24733E-05 744 0.104E-02
89 F= -.14284437E+04 E0= -.14284593E+04 d E =-.266820E-03
trial-energy change: -0.000267 1 .order -0.000260 -0.000339 -0.000181
step: 0.5364(harm= 0.5364) dis= 0.00139 next Energy= -1428.443755 (dE=-0.364E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844365148E+04 0.13386E-04 -0.60479E-02 896 0.411E-01 0.566E-02
DAV: 2 -0.142844375006E+04 -0.98578E-04 -0.12807E-03 1040 0.536E-02 0.353E-02
DAV: 3 -0.142844374250E+04 0.75607E-05 -0.36310E-05 920 0.118E-02
90 F= -.14284437E+04 E0= -.14284594E+04 d E =-.351022E-03
curvature: -1.39 expect dE=-0.234E-02 dE for cont linesearch -0.239E-05
trial: gam= 1.29887 g(F)= 0.169E-02 g(S)= 0.000E+00 ort =-0.110E-03 (trialstep = 0.163E+00)
search vector abs. value= 0.132E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844390234E+04 -0.15228E-03 -0.35051E-02 896 0.313E-01 0.435E-02
DAV: 2 -0.142844395808E+04 -0.55742E-04 -0.72768E-04 1040 0.405E-02 0.275E-02
DAV: 3 -0.142844395383E+04 0.42566E-05 -0.18405E-05 696 0.924E-03
91 F= -.14284440E+04 E0= -.14284596E+04 d E =-.211326E-03
trial-energy change: -0.000211 1 .order -0.000212 -0.000252 -0.000172
step: 0.5143(harm= 0.5143) dis= 0.00188 next Energy= -1428.444140 (dE=-0.398E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844385828E+04 0.99800E-04 -0.16453E-01 896 0.678E-01 0.902E-02
DAV: 2 -0.142844413322E+04 -0.27494E-03 -0.34924E-03 1040 0.883E-02 0.581E-02
DAV: 3 -0.142844411216E+04 0.21062E-04 -0.90119E-05 1096 0.195E-02 0.342E-02
DAV: 4 -0.142844411187E+04 0.28875E-06 -0.51554E-05 952 0.139E-02
92 F= -.14284441E+04 E0= -.14284597E+04 d E =-.369367E-03
curvature: -2.20 expect dE=-0.355E-02 dE for cont linesearch -0.159E-04
trial: gam= 0.82802 g(F)= 0.161E-02 g(S)= 0.000E+00 ort =-0.309E-03 (trialstep = 0.233E+00)
search vector abs. value= 0.102E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844429757E+04 -0.18542E-03 -0.54871E-02 896 0.390E-01 0.529E-02
DAV: 2 -0.142844438948E+04 -0.91904E-04 -0.11878E-03 1048 0.516E-02 0.339E-02
DAV: 3 -0.142844438234E+04 0.71382E-05 -0.29903E-05 840 0.117E-02
93 F= -.14284444E+04 E0= -.14284600E+04 d E =-.270472E-03
trial-energy change: -0.000270 1 .order -0.000255 -0.000316 -0.000195
step: 0.6104(harm= 0.6104) dis= 0.00197 next Energy= -1428.444525 (dE=-0.413E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844429007E+04 0.99409E-04 -0.14187E-01 896 0.627E-01 0.860E-02
DAV: 2 -0.142844451097E+04 -0.22090E-03 -0.29497E-03 1040 0.816E-02 0.549E-02
DAV: 3 -0.142844449423E+04 0.16736E-04 -0.85370E-05 1080 0.184E-02 0.317E-02
DAV: 4 -0.142844449523E+04 -0.99390E-06 -0.44383E-05 896 0.130E-02
94 F= -.14284445E+04 E0= -.14284602E+04 d E =-.383357E-03
curvature: -2.29 expect dE=-0.625E-02 dE for cont linesearch -0.354E-04
ZBRENT: interpolating
opt : 0.4891 next Energy= -1428.444519 (dE=-0.407E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844448346E+04 0.10772E-04 -0.14600E-02 896 0.202E-01 0.254E-02
DAV: 2 -0.142844450547E+04 -0.22006E-04 -0.30336E-04 1032 0.261E-02 0.170E-02
DAV: 3 -0.142844450302E+04 0.24424E-05 -0.78046E-06 528 0.568E-03
95 F= -.14284445E+04 E0= -.14284602E+04 d E =-.391155E-03
curvature: -1.56 expect dE=-0.280E-02 dE for cont linesearch -0.156E-05
trial: gam= 0.97144 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.101E-03 (trialstep = 0.250E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844475815E+04 -0.25268E-03 -0.74046E-02 896 0.454E-01 0.590E-02
DAV: 2 -0.142844488239E+04 -0.12424E-03 -0.16062E-03 1040 0.600E-02 0.379E-02
DAV: 3 -0.142844487216E+04 0.10222E-04 -0.41729E-05 968 0.132E-02 0.224E-02
DAV: 4 -0.142844487168E+04 0.48675E-06 -0.22975E-05 688 0.959E-03
96 F= -.14284449E+04 E0= -.14284605E+04 d E =-.368654E-03
trial-energy change: -0.000369 1 .order -0.000357 -0.000473 -0.000241
step: 0.5081(harm= 0.5081) dis= 0.00166 next Energy= -1428.444984 (dE=-0.481E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844491604E+04 -0.43874E-04 -0.79359E-02 896 0.470E-01 0.636E-02
DAV: 2 -0.142844504813E+04 -0.13210E-03 -0.17109E-03 1048 0.621E-02 0.401E-02
DAV: 3 -0.142844503813E+04 0.10001E-04 -0.45747E-05 984 0.140E-02 0.237E-02
DAV: 4 -0.142844503840E+04 -0.26856E-06 -0.25434E-05 720 0.101E-02
97 F= -.14284450E+04 E0= -.14284607E+04 d E =-.535378E-03
curvature: -1.56 expect dE=-0.202E-02 dE for cont linesearch -0.183E-05
trial: gam= 0.77617 g(F)= 0.130E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.847E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844523944E+04 -0.20131E-03 -0.76842E-02 896 0.464E-01 0.617E-02
DAV: 2 -0.142844536540E+04 -0.12595E-03 -0.16517E-03 1040 0.611E-02 0.410E-02
DAV: 3 -0.142844535419E+04 0.11205E-04 -0.46524E-05 1000 0.144E-02 0.246E-02
DAV: 4 -0.142844535373E+04 0.46360E-06 -0.28004E-05 792 0.102E-02
98 F= -.14284454E+04 E0= -.14284610E+04 d E =-.315327E-03
trial-energy change: -0.000315 1 .order -0.000291 -0.000419 -0.000163
step: 0.4937(harm= 0.4937) dis= 0.00131 next Energy= -1428.445382 (dE=-0.343E-03)
reached required accuracy - stopping structural energy minimisation