iterations/neb0_image05_iter34_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 0.423954295106E+04 0.42395E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.426365870599E+03 -0.46659E+04 -0.45709E+04 3360 0.329E+02
DAV: 3 -0.941460678032E+03 -0.51509E+03 -0.51282E+03 3120 0.118E+02
DAV: 4 -0.953804015904E+03 -0.12343E+02 -0.12297E+02 3183 0.196E+01
DAV: 5 -0.954210024780E+03 -0.40601E+00 -0.40547E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.846043426250E+03 0.10817E+03 -0.47041E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.845589489758E+03 0.45394E+00 -0.14598E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.845242476540E+03 0.34701E+00 -0.97258E-01 3156 0.238E+00 0.595E+00
DAV: 9 -0.845174708902E+03 0.67768E-01 -0.42790E-01 3183 0.150E+00 0.863E-01
DAV: 10 -0.845170809270E+03 0.38996E-02 -0.67029E-02 3129 0.589E-01 0.575E-01
DAV: 11 -0.845164663046E+03 0.61462E-02 -0.70705E-03 3147 0.231E-01 0.315E-01
DAV: 12 -0.845158738352E+03 0.59247E-02 -0.67774E-03 3138 0.271E-01 0.124E-01
DAV: 13 -0.845158131004E+03 0.60735E-03 -0.54099E-03 3057 0.269E-01 0.148E-01
DAV: 14 -0.845160866230E+03 -0.27352E-02 -0.42968E-03 3075 0.215E-01 0.122E-01
DAV: 15 -0.845161452738E+03 -0.58651E-03 -0.16574E-03 3111 0.114E-01 0.147E-01
DAV: 16 -0.845162005549E+03 -0.55281E-03 -0.34533E-04 3228 0.543E-02 0.126E-01
DAV: 17 -0.845164559335E+03 -0.25538E-02 -0.12438E-03 3030 0.864E-02 0.101E-01
DAV: 18 -0.845167934459E+03 -0.33751E-02 -0.12097E-03 3966 0.121E-01 0.812E-02
DAV: 19 -0.845169227791E+03 -0.12933E-02 -0.75262E-04 3588 0.102E-01 0.883E-02
DAV: 20 -0.845169427659E+03 -0.19987E-03 -0.41566E-04 3156 0.388E-02 0.933E-02
DAV: 21 -0.845169480260E+03 -0.52601E-04 -0.68178E-06 2013 0.572E-03 0.940E-02
DAV: 22 -0.845169530090E+03 -0.49830E-04 -0.39383E-06 2013 0.560E-03 0.956E-02
DAV: 23 -0.845169969006E+03 -0.43892E-03 -0.18722E-04 2931 0.351E-02 0.131E-01
DAV: 24 -0.845170009719E+03 -0.40713E-04 -0.30808E-05 2715 0.185E-02 0.117E-01
DAV: 25 -0.845170093820E+03 -0.84101E-04 -0.60511E-04 3129 0.937E-02 0.213E-01
DAV: 26 -0.845169939638E+03 0.15418E-03 -0.32954E-04 3498 0.618E-02 0.251E-01
DAV: 27 -0.845171570717E+03 -0.16311E-02 -0.73808E-04 4506 0.160E-01 0.316E-01
DAV: 28 -0.845174458920E+03 -0.28882E-02 -0.33918E-03 4866 0.321E-01 0.383E-01
DAV: 29 -0.845173825850E+03 0.63307E-03 -0.16342E-03 3048 0.950E-02 0.409E-01
DAV: 30 -0.845173962513E+03 -0.13666E-03 -0.24046E-04 3453 0.427E-02 0.445E-01
DAV: 31 -0.845175083451E+03 -0.11209E-02 -0.27346E-04 4533 0.736E-02 0.488E-01
DAV: 32 -0.845172590652E+03 0.24928E-02 -0.19294E-03 4857 0.233E-01 0.391E-01
DAV: 33 -0.845165328421E+03 0.72622E-02 -0.24835E-02 4614 0.639E-01 0.324E-01
DAV: 34 -0.845165004950E+03 0.32347E-03 -0.91206E-03 3084 0.170E-01 0.265E-01
DAV: 35 -0.845165913896E+03 -0.90895E-03 -0.22144E-04 3696 0.718E-02 0.303E-01
DAV: 36 -0.845166220968E+03 -0.30707E-03 -0.13152E-04 3129 0.297E-02 0.305E-01
DAV: 37 -0.845166457085E+03 -0.23612E-03 -0.12449E-05 2220 0.158E-02 0.302E-01
DAV: 38 -0.845168126897E+03 -0.16698E-02 -0.26935E-04 4245 0.103E-01 0.237E-01
DAV: 39 -0.845168397977E+03 -0.27108E-03 -0.21853E-04 3066 0.435E-02 0.239E-01
DAV: 40 -0.845168032981E+03 0.36500E-03 -0.54771E-05 3084 0.296E-02 0.264E-01
DAV: 41 -0.845167890107E+03 0.14287E-03 -0.12679E-04 3066 0.233E-02 0.282E-01
DAV: 42 -0.845167213723E+03 0.67638E-03 -0.20177E-05 2427 0.390E-02 0.308E-01
DAV: 43 -0.845167454938E+03 -0.24122E-03 -0.20577E-05 2346 0.321E-02 0.293E-01
DAV: 44 -0.845167453371E+03 0.15676E-05 -0.81339E-06 1968 0.562E-03
1 F= -.84516745E+03 E0= -.84517675E+03 d E =0.279046E-01