iterations/neb0_image07_iter44_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 0.423752662412E+04 0.42375E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427006487808E+03 -0.46645E+04 -0.45671E+04 3351 0.329E+02
DAV: 3 -0.942609289509E+03 -0.51560E+03 -0.51334E+03 3120 0.118E+02
DAV: 4 -0.954949201555E+03 -0.12340E+02 -0.12293E+02 3183 0.196E+01
DAV: 5 -0.955354335373E+03 -0.40513E+00 -0.40458E+00 3174 0.321E+00 0.812E+01
DAV: 6 -0.847292718964E+03 0.10806E+03 -0.47064E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846843933628E+03 0.44879E+00 -0.14449E+01 3543 0.629E+00 0.147E+01
DAV: 8 -0.846458159282E+03 0.38577E+00 -0.12078E+00 3408 0.311E+00 0.617E+00
DAV: 9 -0.846384595522E+03 0.73564E-01 -0.57837E-01 3165 0.178E+00 0.115E+00
DAV: 10 -0.846368163909E+03 0.16432E-01 -0.13185E-01 3138 0.784E-01 0.900E-01
DAV: 11 -0.846360452031E+03 0.77119E-02 -0.26694E-02 3228 0.510E-01 0.123E+00
DAV: 12 -0.846336730282E+03 0.23722E-01 -0.12980E-02 3660 0.511E-01 0.692E-01
DAV: 13 -0.846332659044E+03 0.40712E-02 -0.17790E-02 3219 0.317E-01 0.520E-01
DAV: 14 -0.846329221335E+03 0.34377E-02 -0.17625E-02 3453 0.327E-01 0.502E-01
DAV: 15 -0.846329860675E+03 -0.63934E-03 -0.34617E-02 3786 0.492E-01 0.832E-01
DAV: 16 -0.846326609580E+03 0.32511E-02 -0.16767E-02 3138 0.329E-01 0.816E-01
DAV: 17 -0.846323241513E+03 0.33681E-02 -0.56209E-03 3444 0.216E-01 0.627E-01
DAV: 18 -0.846322679677E+03 0.56184E-03 -0.22577E-03 3039 0.127E-01 0.516E-01
DAV: 19 -0.846323312914E+03 -0.63324E-03 -0.43763E-03 3579 0.192E-01 0.191E-01
DAV: 20 -0.846327320037E+03 -0.40071E-02 -0.40146E-03 3228 0.180E-01 0.305E-01
DAV: 21 -0.846328821713E+03 -0.15017E-02 -0.17598E-03 3435 0.127E-01 0.152E-01
DAV: 22 -0.846329771622E+03 -0.94991E-03 -0.66546E-04 3138 0.665E-02 0.180E-01
DAV: 23 -0.846331137198E+03 -0.13656E-02 -0.59595E-04 3219 0.518E-02 0.549E-02
DAV: 24 -0.846332378655E+03 -0.12415E-02 -0.30550E-04 3156 0.451E-02 0.587E-02
DAV: 25 -0.846332824549E+03 -0.44589E-03 -0.13593E-04 3345 0.480E-02 0.271E-02
DAV: 26 -0.846333324444E+03 -0.49989E-03 -0.11135E-04 3039 0.460E-02 0.305E-02
DAV: 27 -0.846333508629E+03 -0.18418E-03 -0.77456E-05 3219 0.334E-02 0.374E-02
DAV: 28 -0.846333559012E+03 -0.50383E-04 -0.63614E-05 2274 0.281E-02 0.164E-02
DAV: 29 -0.846333619190E+03 -0.60179E-04 -0.25565E-05 2238 0.233E-02 0.309E-02
DAV: 30 -0.846333620294E+03 -0.11041E-05 -0.52465E-05 2562 0.154E-02
1 F= -.84633362E+03 E0= -.84637988E+03 d E =0.138781E+00