iterations/neb0_image03_iter75_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.423695649775E+04 0.42370E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431372251638E+03 -0.46683E+04 -0.45684E+04 3372 0.329E+02
DAV: 3 -0.943269995540E+03 -0.51190E+03 -0.50971E+03 3120 0.117E+02
DAV: 4 -0.955422581999E+03 -0.12153E+02 -0.12107E+02 3183 0.195E+01
DAV: 5 -0.955821585043E+03 -0.39900E+00 -0.39848E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847806109725E+03 0.10802E+03 -0.47023E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.847340040305E+03 0.46607E+00 -0.14484E+01 3534 0.612E+00 0.146E+01
DAV: 8 -0.847004168380E+03 0.33587E+00 -0.96914E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846956135428E+03 0.48033E-01 -0.40660E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846962953111E+03 -0.68177E-02 -0.74706E-02 3111 0.614E-01 0.599E-01
DAV: 11 -0.846963012430E+03 -0.59318E-04 -0.68738E-03 3120 0.210E-01 0.343E-01
DAV: 12 -0.846964510943E+03 -0.14985E-02 -0.69271E-03 3057 0.240E-01 0.120E-01
DAV: 13 -0.846968306047E+03 -0.37951E-02 -0.45734E-03 3246 0.213E-01 0.136E-01
DAV: 14 -0.846972799196E+03 -0.44931E-02 -0.30495E-03 3093 0.145E-01 0.943E-02
DAV: 15 -0.846977370486E+03 -0.45713E-02 -0.10572E-03 3174 0.796E-02 0.334E-02
DAV: 16 -0.846979969011E+03 -0.25985E-02 -0.45468E-04 3102 0.493E-02 0.364E-02
DAV: 17 -0.846981103689E+03 -0.11347E-02 -0.21926E-04 3093 0.372E-02 0.257E-02
DAV: 18 -0.846981788624E+03 -0.68494E-03 -0.31912E-05 2481 0.198E-02 0.140E-02
DAV: 19 -0.846982354731E+03 -0.56611E-03 -0.42290E-05 2724 0.218E-02 0.672E-03
DAV: 20 -0.846982469565E+03 -0.11483E-03 -0.30128E-05 2661 0.142E-02 0.676E-03
DAV: 21 -0.846982508340E+03 -0.38774E-04 -0.35376E-06 2004 0.452E-03 0.588E-03
DAV: 22 -0.846982527392E+03 -0.19052E-04 -0.20713E-06 1995 0.320E-03 0.276E-03
DAV: 23 -0.846982536027E+03 -0.86346E-05 -0.16099E-06 1995 0.298E-03
1 F= -.84698254E+03 E0= -.84698640E+03 d E =0.115959E-01