iterations/neb0_image07_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 0.423814049109E+04 0.42381E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.428990235202E+03 -0.46671E+04 -0.45692E+04 3375 0.329E+02
DAV: 3 -0.942792733859E+03 -0.51380E+03 -0.51162E+03 3120 0.117E+02
DAV: 4 -0.955020618419E+03 -0.12228E+02 -0.12183E+02 3183 0.195E+01
DAV: 5 -0.955421515742E+03 -0.40090E+00 -0.40035E+00 3183 0.320E+00 0.812E+01
DAV: 6 -0.847520510744E+03 0.10790E+03 -0.47105E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846848752402E+03 0.67176E+00 -0.14917E+01 3525 0.656E+00 0.149E+01
DAV: 8 -0.846582897131E+03 0.26586E+00 -0.27691E+00 3165 0.373E+00 0.604E+00
DAV: 9 -0.846459609443E+03 0.12329E+00 -0.76315E-01 3210 0.202E+00 0.143E+00
DAV: 10 -0.846469399924E+03 -0.97905E-02 -0.20286E-01 3372 0.119E+00 0.150E+00
DAV: 11 -0.846424137039E+03 0.45263E-01 -0.35547E-02 3615 0.701E-01 0.957E-01
DAV: 12 -0.846416390816E+03 0.77462E-02 -0.10672E-01 3327 0.637E-01 0.112E+00
DAV: 13 -0.846408796638E+03 0.75942E-02 -0.64098E-02 3759 0.496E-01 0.748E-01
DAV: 14 -0.846398766342E+03 0.10030E-01 -0.14693E-02 3084 0.429E-01 0.393E-01
DAV: 15 -0.846398274913E+03 0.49143E-03 -0.17601E-02 3444 0.401E-01 0.445E-01
DAV: 16 -0.846396493222E+03 0.17817E-02 -0.11214E-02 3120 0.252E-01 0.374E-01
DAV: 17 -0.846396086095E+03 0.40713E-03 -0.29892E-03 3219 0.116E-01 0.267E-01
DAV: 18 -0.846397062538E+03 -0.97644E-03 -0.15502E-03 2976 0.852E-02 0.225E-01
DAV: 19 -0.846399945642E+03 -0.28831E-02 -0.39140E-03 3246 0.139E-01 0.121E-01
DAV: 20 -0.846401752111E+03 -0.18065E-02 -0.20468E-03 3174 0.136E-01 0.997E-02
DAV: 21 -0.846404097131E+03 -0.23450E-02 -0.11011E-03 3111 0.704E-02 0.783E-02
DAV: 22 -0.846405972796E+03 -0.18757E-02 -0.39404E-04 3093 0.435E-02 0.281E-02
DAV: 23 -0.846407256892E+03 -0.12841E-02 -0.13111E-04 3174 0.315E-02 0.254E-02
DAV: 24 -0.846407947323E+03 -0.69043E-03 -0.48236E-05 2787 0.198E-02 0.271E-02
DAV: 25 -0.846408301908E+03 -0.35458E-03 -0.21268E-05 2076 0.126E-02 0.112E-02
DAV: 26 -0.846408537920E+03 -0.23601E-03 -0.16436E-05 2157 0.137E-02 0.544E-03
DAV: 27 -0.846408610614E+03 -0.72694E-04 -0.10364E-05 1995 0.866E-03 0.655E-03
DAV: 28 -0.846408634984E+03 -0.24370E-04 -0.31546E-06 1986 0.433E-03 0.417E-03
DAV: 29 -0.846408647252E+03 -0.12269E-04 -0.17420E-06 1995 0.336E-03 0.290E-03
DAV: 30 -0.846408655337E+03 -0.80846E-05 -0.89961E-07 1959 0.250E-03
1 F= -.84640866E+03 E0= -.84645628E+03 d E =0.142878E+00