iterations/neb0_image07_iter42_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 0.423766734961E+04 0.42377E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.425420793798E+03 -0.46631E+04 -0.45652E+04 3351 0.329E+02
DAV: 3 -0.942561820531E+03 -0.51714E+03 -0.51488E+03 3120 0.118E+02
DAV: 4 -0.954966612462E+03 -0.12405E+02 -0.12358E+02 3183 0.196E+01
DAV: 5 -0.955375312986E+03 -0.40870E+00 -0.40816E+00 3183 0.322E+00 0.812E+01
DAV: 6 -0.847284462630E+03 0.10809E+03 -0.47075E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846802301271E+03 0.48216E+00 -0.14511E+01 3525 0.606E+00 0.146E+01
DAV: 8 -0.846442829260E+03 0.35947E+00 -0.95315E-01 3147 0.233E+00 0.597E+00
DAV: 9 -0.846367797620E+03 0.75032E-01 -0.42636E-01 3174 0.149E+00 0.868E-01
DAV: 10 -0.846362093343E+03 0.57043E-02 -0.65873E-02 3129 0.581E-01 0.572E-01
DAV: 11 -0.846354918621E+03 0.71747E-02 -0.70327E-03 3147 0.242E-01 0.307E-01
DAV: 12 -0.846348294574E+03 0.66240E-02 -0.73052E-03 3255 0.311E-01 0.149E-01
DAV: 13 -0.846345442790E+03 0.28518E-02 -0.71006E-03 3156 0.300E-01 0.301E-01
DAV: 14 -0.846346771009E+03 -0.13282E-02 -0.31295E-03 3219 0.144E-01 0.215E-01
DAV: 15 -0.846347710253E+03 -0.93924E-03 -0.14758E-03 3021 0.797E-02 0.181E-01
DAV: 16 -0.846352358480E+03 -0.46482E-02 -0.33381E-03 3588 0.183E-01 0.119E-01
DAV: 17 -0.846357808854E+03 -0.54504E-02 -0.32534E-03 3552 0.185E-01 0.167E-01
DAV: 18 -0.846360229512E+03 -0.24207E-02 -0.15035E-03 3273 0.135E-01 0.186E-01
DAV: 19 -0.846361719982E+03 -0.14905E-02 -0.10061E-03 3156 0.111E-01 0.237E-01
DAV: 20 -0.846361281702E+03 0.43828E-03 -0.43583E-04 3075 0.486E-02 0.242E-01
DAV: 21 -0.846361339979E+03 -0.58277E-04 -0.27358E-05 2742 0.802E-03 0.238E-01
DAV: 22 -0.846362340612E+03 -0.10006E-02 -0.15566E-04 3174 0.513E-02 0.267E-01
DAV: 23 -0.846362344827E+03 -0.42153E-05 -0.74017E-05 3048 0.127E-02
1 F= -.84636234E+03 E0= -.84636626E+03 d E =0.117363E-01