iterations/neb0_image05_iter72_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 0.422690820743E+04 0.42269E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428467943909E+03 -0.46554E+04 -0.45591E+04 3366 0.329E+02
DAV: 3 -0.942484148847E+03 -0.51402E+03 -0.51176E+03 3120 0.117E+02
DAV: 4 -0.954813743417E+03 -0.12330E+02 -0.12284E+02 3210 0.196E+01
DAV: 5 -0.955207110326E+03 -0.39337E+00 -0.39286E+00 3201 0.317E+00 0.811E+01
DAV: 6 -0.847166048590E+03 0.10804E+03 -0.46984E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846698889792E+03 0.46716E+00 -0.14725E+01 3543 0.646E+00 0.147E+01
DAV: 8 -0.846292869886E+03 0.40602E+00 -0.13596E+00 3426 0.345E+00 0.621E+00
DAV: 9 -0.846203153397E+03 0.89716E-01 -0.68943E-01 3183 0.201E+00 0.127E+00
DAV: 10 -0.846183146721E+03 0.20007E-01 -0.18569E-01 3174 0.105E+00 0.833E-01
DAV: 11 -0.846174104027E+03 0.90427E-02 -0.31884E-02 3444 0.525E-01 0.609E-01
DAV: 12 -0.846164306305E+03 0.97977E-02 -0.79942E-03 3480 0.485E-01 0.583E-01
DAV: 13 -0.846146562368E+03 0.17744E-01 -0.80527E-03 3984 0.573E-01 0.451E-01
DAV: 14 -0.846142729840E+03 0.38325E-02 -0.40960E-02 3390 0.463E-01 0.629E-01
DAV: 15 -0.846140414508E+03 0.23153E-02 -0.18969E-02 3543 0.298E-01 0.293E-01
DAV: 16 -0.846140439951E+03 -0.25443E-04 -0.12929E-02 3300 0.437E-01 0.571E-01
DAV: 17 -0.846137914907E+03 0.25250E-02 -0.79515E-03 3534 0.179E-01 0.386E-01
DAV: 18 -0.846137614734E+03 0.30017E-03 -0.45372E-03 3165 0.234E-01 0.208E-01
DAV: 19 -0.846139460154E+03 -0.18454E-02 -0.32688E-03 3183 0.183E-01 0.140E-01
DAV: 20 -0.846142044959E+03 -0.25848E-02 -0.20532E-03 3084 0.119E-01 0.182E-01
DAV: 21 -0.846143840793E+03 -0.17958E-02 -0.89924E-04 3282 0.874E-02 0.783E-02
DAV: 22 -0.846145687775E+03 -0.18470E-02 -0.73728E-04 3183 0.682E-02 0.665E-02
DAV: 23 -0.846146932233E+03 -0.12445E-02 -0.32564E-04 3147 0.646E-02 0.664E-02
DAV: 24 -0.846147663905E+03 -0.73167E-03 -0.18980E-04 3102 0.323E-02 0.665E-02
DAV: 25 -0.846148192796E+03 -0.52889E-03 -0.10793E-04 2913 0.430E-02 0.173E-02
DAV: 26 -0.846148578340E+03 -0.38554E-03 -0.54713E-05 2796 0.159E-02 0.125E-02
DAV: 27 -0.846148750427E+03 -0.17209E-03 -0.17165E-05 2031 0.149E-02 0.103E-02
DAV: 28 -0.846148860746E+03 -0.11032E-03 -0.13646E-05 1995 0.843E-03 0.787E-03
DAV: 29 -0.846148884000E+03 -0.23254E-04 -0.52244E-06 1986 0.489E-03 0.619E-03
DAV: 30 -0.846148894297E+03 -0.10297E-04 -0.17989E-06 1995 0.295E-03 0.543E-03
DAV: 31 -0.846148904443E+03 -0.10146E-04 -0.14199E-06 1977 0.342E-03 0.199E-03
DAV: 32 -0.846148909164E+03 -0.47206E-05 -0.98809E-07 1986 0.282E-03
1 F= -.84614891E+03 E0= -.84619555E+03 d E =0.139917E+00