iterations/neb0_image04_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 0.423693035765E+04 0.42369E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428844256324E+03 -0.46658E+04 -0.45688E+04 3357 0.329E+02
DAV: 3 -0.942852428569E+03 -0.51401E+03 -0.51178E+03 3120 0.117E+02
DAV: 4 -0.955170226663E+03 -0.12318E+02 -0.12271E+02 3183 0.196E+01
DAV: 5 -0.955575054720E+03 -0.40483E+00 -0.40428E+00 3201 0.321E+00 0.812E+01
DAV: 6 -0.847602157933E+03 0.10797E+03 -0.47029E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847147554229E+03 0.45460E+00 -0.14413E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.846814131763E+03 0.33342E+00 -0.96332E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846765286239E+03 0.48846E-01 -0.40630E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846770624289E+03 -0.53380E-02 -0.73245E-02 3111 0.606E-01 0.596E-01
DAV: 11 -0.846769869352E+03 0.75494E-03 -0.66142E-03 3120 0.209E-01 0.342E-01
DAV: 12 -0.846770233846E+03 -0.36449E-03 -0.72032E-03 3057 0.245E-01 0.119E-01
DAV: 13 -0.846773050530E+03 -0.28167E-02 -0.44192E-03 3165 0.214E-01 0.138E-01
DAV: 14 -0.846776939231E+03 -0.38887E-02 -0.30800E-03 3120 0.146E-01 0.973E-02
DAV: 15 -0.846781585351E+03 -0.46461E-02 -0.11808E-03 3075 0.896E-02 0.359E-02
DAV: 16 -0.846783835721E+03 -0.22504E-02 -0.44180E-04 3102 0.501E-02 0.373E-02
DAV: 17 -0.846784998806E+03 -0.11631E-02 -0.21595E-04 3111 0.359E-02 0.252E-02
DAV: 18 -0.846785751371E+03 -0.75256E-03 -0.29518E-05 2382 0.190E-02 0.135E-02
DAV: 19 -0.846786328474E+03 -0.57710E-03 -0.40169E-05 2670 0.208E-02 0.729E-03
DAV: 20 -0.846786434867E+03 -0.10639E-03 -0.31295E-05 2661 0.141E-02 0.668E-03
DAV: 21 -0.846786474219E+03 -0.39353E-04 -0.34582E-06 1995 0.432E-03 0.606E-03
DAV: 22 -0.846786495645E+03 -0.21426E-04 -0.21719E-06 1995 0.333E-03 0.288E-03
DAV: 23 -0.846786502945E+03 -0.73002E-05 -0.17241E-06 1986 0.291E-03
1 F= -.84678650E+03 E0= -.84679037E+03 d E =0.115958E-01