iterations/neb0_image04_iter77_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 0.423690647411E+04 0.42369E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428835290293E+03 -0.46657E+04 -0.45688E+04 3357 0.329E+02
DAV: 3 -0.942859994237E+03 -0.51402E+03 -0.51180E+03 3120 0.117E+02
DAV: 4 -0.955177796685E+03 -0.12318E+02 -0.12271E+02 3183 0.196E+01
DAV: 5 -0.955582614916E+03 -0.40482E+00 -0.40427E+00 3201 0.321E+00 0.812E+01
DAV: 6 -0.847612127341E+03 0.10797E+03 -0.47028E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847157303933E+03 0.45482E+00 -0.14418E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846823680620E+03 0.33362E+00 -0.96491E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846774490665E+03 0.49190E-01 -0.40634E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846779732047E+03 -0.52414E-02 -0.73259E-02 3111 0.606E-01 0.596E-01
DAV: 11 -0.846778933217E+03 0.79883E-03 -0.66056E-03 3120 0.209E-01 0.342E-01
DAV: 12 -0.846779249823E+03 -0.31661E-03 -0.72300E-03 3057 0.246E-01 0.119E-01
DAV: 13 -0.846782040363E+03 -0.27905E-02 -0.44366E-03 3156 0.214E-01 0.138E-01
DAV: 14 -0.846785890933E+03 -0.38506E-02 -0.30687E-03 3120 0.146E-01 0.975E-02
DAV: 15 -0.846790491446E+03 -0.46005E-02 -0.11539E-03 3075 0.886E-02 0.355E-02
DAV: 16 -0.846792788809E+03 -0.22974E-02 -0.45220E-04 3102 0.503E-02 0.372E-02
DAV: 17 -0.846793975529E+03 -0.11867E-02 -0.21807E-04 3102 0.362E-02 0.253E-02
DAV: 18 -0.846794716118E+03 -0.74059E-03 -0.29980E-05 2445 0.191E-02 0.136E-02
DAV: 19 -0.846795294966E+03 -0.57885E-03 -0.40573E-05 2679 0.208E-02 0.718E-03
DAV: 20 -0.846795401570E+03 -0.10660E-03 -0.30779E-05 2670 0.139E-02 0.671E-03
DAV: 21 -0.846795441462E+03 -0.39892E-04 -0.33422E-06 1995 0.428E-03 0.606E-03
DAV: 22 -0.846795462748E+03 -0.21286E-04 -0.22053E-06 1986 0.331E-03 0.282E-03
DAV: 23 -0.846795469816E+03 -0.70679E-05 -0.16786E-06 1986 0.284E-03
1 F= -.84679547E+03 E0= -.84679934E+03 d E =0.115958E-01