iterations/neb0_image02_iter17_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 0.422919712471E+04 0.42292E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.430115385941E+03 -0.46593E+04 -0.45593E+04 3357 0.329E+02
DAV: 3 -0.943084131531E+03 -0.51297E+03 -0.51076E+03 3120 0.117E+02
DAV: 4 -0.955342615959E+03 -0.12258E+02 -0.12212E+02 3183 0.195E+01
DAV: 5 -0.955746256278E+03 -0.40364E+00 -0.40308E+00 3192 0.321E+00 0.812E+01
DAV: 6 -0.847653735125E+03 0.10809E+03 -0.47135E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847192841220E+03 0.46089E+00 -0.14395E+01 3552 0.609E+00 0.146E+01
DAV: 8 -0.846861752500E+03 0.33109E+00 -0.96235E-01 3174 0.238E+00 0.594E+00
DAV: 9 -0.846819535431E+03 0.42217E-01 -0.41237E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.846826303196E+03 -0.67678E-02 -0.70744E-02 3120 0.597E-01 0.594E-01
DAV: 11 -0.846826215939E+03 0.87257E-04 -0.65462E-03 3111 0.210E-01 0.334E-01
DAV: 12 -0.846827442604E+03 -0.12267E-02 -0.67028E-03 3057 0.242E-01 0.116E-01
DAV: 13 -0.846830597386E+03 -0.31548E-02 -0.42243E-03 3183 0.209E-01 0.132E-01
DAV: 14 -0.846834405342E+03 -0.38080E-02 -0.27719E-03 3093 0.138E-01 0.916E-02
DAV: 15 -0.846839079819E+03 -0.46745E-02 -0.11766E-03 3102 0.885E-02 0.359E-02
DAV: 16 -0.846841239474E+03 -0.21597E-02 -0.41188E-04 3111 0.485E-02 0.364E-02
DAV: 17 -0.846842283749E+03 -0.10443E-02 -0.20066E-04 3084 0.343E-02 0.245E-02
DAV: 18 -0.846842996877E+03 -0.71313E-03 -0.28605E-05 2418 0.189E-02 0.130E-02
DAV: 19 -0.846843533855E+03 -0.53698E-03 -0.39058E-05 2679 0.209E-02 0.688E-03
DAV: 20 -0.846843629940E+03 -0.96085E-04 -0.29463E-05 2589 0.139E-02 0.640E-03
DAV: 21 -0.846843665795E+03 -0.35856E-04 -0.34237E-06 1995 0.437E-03 0.574E-03
DAV: 22 -0.846843685522E+03 -0.19727E-04 -0.20425E-06 1986 0.340E-03 0.275E-03
DAV: 23 -0.846843694151E+03 -0.86283E-05 -0.17019E-06 1977 0.316E-03
1 F= -.84684369E+03 E0= -.84684756E+03 d E =0.115958E-01