iterations/neb0_image02_iter76_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 0.423483718265E+04 0.42348E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430308695649E+03 -0.46651E+04 -0.45634E+04 3357 0.329E+02
DAV: 3 -0.943384813885E+03 -0.51308E+03 -0.51087E+03 3120 0.117E+02
DAV: 4 -0.955597802710E+03 -0.12213E+02 -0.12167E+02 3183 0.195E+01
DAV: 5 -0.955998993611E+03 -0.40119E+00 -0.40065E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.847977158315E+03 0.10802E+03 -0.47047E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847506900860E+03 0.47026E+00 -0.14407E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847169298569E+03 0.33760E+00 -0.95778E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.847122077241E+03 0.47221E-01 -0.40822E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847128559334E+03 -0.64821E-02 -0.71909E-02 3093 0.602E-01 0.593E-01
DAV: 11 -0.847128478325E+03 0.81009E-04 -0.66851E-03 3120 0.209E-01 0.335E-01
DAV: 12 -0.847129950788E+03 -0.14725E-02 -0.70029E-03 3030 0.240E-01 0.118E-01
DAV: 13 -0.847133589376E+03 -0.36386E-02 -0.44287E-03 3210 0.209E-01 0.135E-01
DAV: 14 -0.847137893750E+03 -0.43044E-02 -0.29181E-03 3111 0.142E-01 0.937E-02
DAV: 15 -0.847142752251E+03 -0.48585E-02 -0.11699E-03 3102 0.846E-02 0.344E-02
DAV: 16 -0.847145096515E+03 -0.23443E-02 -0.41621E-04 3111 0.478E-02 0.364E-02
DAV: 17 -0.847146185138E+03 -0.10886E-02 -0.19537E-04 3084 0.343E-02 0.248E-02
DAV: 18 -0.847146915951E+03 -0.73081E-03 -0.29690E-05 2445 0.191E-02 0.131E-02
DAV: 19 -0.847147457923E+03 -0.54197E-03 -0.37931E-05 2661 0.207E-02 0.690E-03
DAV: 20 -0.847147564743E+03 -0.10682E-03 -0.30221E-05 2607 0.143E-02 0.646E-03
DAV: 21 -0.847147599659E+03 -0.34916E-04 -0.35729E-06 2004 0.441E-03 0.575E-03
DAV: 22 -0.847147618955E+03 -0.19296E-04 -0.20052E-06 1986 0.330E-03 0.268E-03
DAV: 23 -0.847147627105E+03 -0.81495E-05 -0.16123E-06 1995 0.308E-03
1 F= -.84714763E+03 E0= -.84715149E+03 d E =0.115958E-01