iterations/neb0_image09_iter23_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 0.423572750839E+04 0.42357E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.426548149885E+03 -0.46623E+04 -0.45617E+04 3357 0.329E+02
DAV: 3 -0.942755129261E+03 -0.51621E+03 -0.51401E+03 3120 0.118E+02
DAV: 4 -0.955133280740E+03 -0.12378E+02 -0.12333E+02 3183 0.197E+01
DAV: 5 -0.955540960604E+03 -0.40768E+00 -0.40713E+00 3183 0.323E+00 0.812E+01
DAV: 6 -0.847594481438E+03 0.10795E+03 -0.47119E+02 3057 0.348E+01 0.376E+01
DAV: 7 -0.847014587256E+03 0.57989E+00 -0.14728E+01 3525 0.631E+00 0.148E+01
DAV: 8 -0.846688180914E+03 0.32641E+00 -0.19760E+00 3246 0.371E+00 0.612E+00
DAV: 9 -0.846604043251E+03 0.84138E-01 -0.79974E-01 3327 0.224E+00 0.150E+00
DAV: 10 -0.846590292600E+03 0.13751E-01 -0.16297E-01 3336 0.112E+00 0.128E+00
DAV: 11 -0.846568061997E+03 0.22231E-01 -0.33763E-02 3471 0.643E-01 0.832E-01
DAV: 12 -0.846546296378E+03 0.21766E-01 -0.26427E-02 3786 0.872E-01 0.955E-01
DAV: 13 -0.846532989086E+03 0.13307E-01 -0.27306E-02 3345 0.457E-01 0.451E-01
DAV: 14 -0.846529088709E+03 0.39004E-02 -0.31826E-02 3588 0.430E-01 0.479E-01
DAV: 15 -0.846530992979E+03 -0.19043E-02 -0.47564E-02 3858 0.367E-01 0.470E-01
DAV: 16 -0.846531152473E+03 -0.15949E-03 -0.10635E-01 3660 0.654E-01 0.722E-01
DAV: 17 -0.846524395991E+03 0.67565E-02 -0.12952E-02 3192 0.246E-01 0.273E-01
DAV: 18 -0.846525729017E+03 -0.13330E-02 -0.44123E-03 3048 0.150E-01 0.179E-01
DAV: 19 -0.846528014710E+03 -0.22857E-02 -0.18831E-03 3048 0.125E-01 0.106E-01
DAV: 20 -0.846530518140E+03 -0.25034E-02 -0.13836E-03 3246 0.985E-02 0.776E-02
DAV: 21 -0.846533506068E+03 -0.29879E-02 -0.74909E-04 3075 0.727E-02 0.514E-02
DAV: 22 -0.846535340812E+03 -0.18347E-02 -0.40957E-04 3147 0.554E-02 0.907E-02
DAV: 23 -0.846536275062E+03 -0.93425E-03 -0.40224E-04 3138 0.547E-02 0.322E-02
DAV: 24 -0.846537237718E+03 -0.96266E-03 -0.16830E-04 3039 0.302E-02 0.365E-02
DAV: 25 -0.846537691018E+03 -0.45330E-03 -0.13063E-04 2850 0.249E-02 0.163E-02
DAV: 26 -0.846537990665E+03 -0.29965E-03 -0.51147E-05 2139 0.193E-02 0.112E-02
DAV: 27 -0.846538125042E+03 -0.13438E-03 -0.17485E-05 1977 0.825E-03 0.679E-03
DAV: 28 -0.846538170659E+03 -0.45617E-04 -0.51287E-06 1986 0.639E-03 0.565E-03
DAV: 29 -0.846538202477E+03 -0.31818E-04 -0.49647E-06 1959 0.700E-03 0.214E-03
DAV: 30 -0.846538210821E+03 -0.83442E-05 -0.24513E-06 1995 0.359E-03
1 F= -.84653821E+03 E0= -.84658664E+03 d E =0.145292E+00