iterations/neb0_image05_iter80_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 0.422741059233E+04 0.42274E+04 -0.23877E+05 2901 0.117E+03
DAV: 2 -0.428613248041E+03 -0.46560E+04 -0.45594E+04 3366 0.329E+02
DAV: 3 -0.942512208429E+03 -0.51390E+03 -0.51166E+03 3120 0.117E+02
DAV: 4 -0.954821218571E+03 -0.12309E+02 -0.12262E+02 3192 0.196E+01
DAV: 5 -0.955226442517E+03 -0.40522E+00 -0.40470E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.847204432493E+03 0.10802E+03 -0.46969E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846714498803E+03 0.48993E+00 -0.14709E+01 3552 0.620E+00 0.146E+01
DAV: 8 -0.846364431624E+03 0.35007E+00 -0.18556E+00 3336 0.317E+00 0.612E+00
DAV: 9 -0.846259308107E+03 0.10512E+00 -0.56262E-01 3210 0.182E+00 0.113E+00
DAV: 10 -0.846251788182E+03 0.75199E-02 -0.17407E-01 3138 0.979E-01 0.107E+00
DAV: 11 -0.846241055641E+03 0.10733E-01 -0.26288E-02 3597 0.495E-01 0.700E-01
DAV: 12 -0.846229722063E+03 0.11334E-01 -0.46030E-03 3156 0.397E-01 0.503E-01
DAV: 13 -0.846212126472E+03 0.17596E-01 -0.23764E-03 4272 0.606E-01 0.447E-01
DAV: 14 -0.846207965828E+03 0.41606E-02 -0.34011E-02 3723 0.515E-01 0.594E-01
DAV: 15 -0.846205282932E+03 0.26829E-02 -0.16098E-02 3327 0.271E-01 0.474E-01
DAV: 16 -0.846206716718E+03 -0.14338E-02 -0.18885E-02 3849 0.340E-01 0.381E-01
DAV: 17 -0.846204028111E+03 0.26886E-02 -0.13058E-02 3048 0.319E-01 0.193E-01
DAV: 18 -0.846205728193E+03 -0.17001E-02 -0.48009E-03 3570 0.287E-01 0.197E-01
DAV: 19 -0.846207314615E+03 -0.15864E-02 -0.49549E-03 3129 0.138E-01 0.194E-01
DAV: 20 -0.846208597099E+03 -0.12825E-02 -0.12037E-03 3174 0.909E-02 0.962E-02
DAV: 21 -0.846211933460E+03 -0.33364E-02 -0.14775E-03 3228 0.116E-01 0.729E-02
DAV: 22 -0.846213961449E+03 -0.20280E-02 -0.82703E-04 3129 0.103E-01 0.794E-02
DAV: 23 -0.846214682857E+03 -0.72141E-03 -0.36955E-04 3120 0.416E-02 0.652E-02
DAV: 24 -0.846215051827E+03 -0.36897E-03 -0.88669E-05 3057 0.221E-02 0.499E-02
DAV: 25 -0.846215437684E+03 -0.38586E-03 -0.90198E-05 2535 0.343E-02 0.175E-02
DAV: 26 -0.846215747468E+03 -0.30978E-03 -0.67549E-05 2931 0.206E-02 0.271E-02
DAV: 27 -0.846215860124E+03 -0.11266E-03 -0.14050E-05 1995 0.104E-02 0.158E-02
DAV: 28 -0.846215970579E+03 -0.11045E-03 -0.15328E-05 2049 0.926E-03 0.112E-02
DAV: 29 -0.846215995225E+03 -0.24646E-04 -0.79165E-06 1995 0.873E-03 0.615E-03
DAV: 30 -0.846216009836E+03 -0.14611E-04 -0.34658E-06 1968 0.445E-03 0.738E-03
DAV: 31 -0.846216018807E+03 -0.89708E-05 -0.20129E-06 1995 0.444E-03
1 F= -.84621602E+03 E0= -.84626246E+03 d E =0.139322E+00