iterations/neb0_image04_iter45_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 0.423798529627E+04 0.42380E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.426613789240E+03 -0.46646E+04 -0.45682E+04 3348 0.329E+02
DAV: 3 -0.942522468477E+03 -0.51591E+03 -0.51365E+03 3120 0.118E+02
DAV: 4 -0.954927264233E+03 -0.12405E+02 -0.12358E+02 3192 0.197E+01
DAV: 5 -0.955337242718E+03 -0.40998E+00 -0.40943E+00 3219 0.322E+00 0.813E+01
DAV: 6 -0.847158062129E+03 0.10818E+03 -0.47067E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846692588375E+03 0.46547E+00 -0.14440E+01 3543 0.610E+00 0.146E+01
DAV: 8 -0.846359797445E+03 0.33279E+00 -0.97288E-01 3165 0.238E+00 0.594E+00
DAV: 9 -0.846313631140E+03 0.46166E-01 -0.41056E-01 3192 0.153E+00 0.855E-01
DAV: 10 -0.846319585045E+03 -0.59539E-02 -0.74639E-02 3147 0.612E-01 0.608E-01
DAV: 11 -0.846318902737E+03 0.68231E-03 -0.64536E-03 3120 0.207E-01 0.353E-01
DAV: 12 -0.846319346800E+03 -0.44406E-03 -0.72612E-03 3093 0.250E-01 0.121E-01
DAV: 13 -0.846322382210E+03 -0.30354E-02 -0.45827E-03 3192 0.219E-01 0.139E-01
DAV: 14 -0.846326496109E+03 -0.41139E-02 -0.32022E-03 3084 0.150E-01 0.995E-02
DAV: 15 -0.846331120629E+03 -0.46245E-02 -0.11750E-03 3129 0.878E-02 0.359E-02
DAV: 16 -0.846333693722E+03 -0.25731E-02 -0.46391E-04 3084 0.523E-02 0.391E-02
DAV: 17 -0.846334792762E+03 -0.10990E-02 -0.26233E-04 3147 0.406E-02 0.274E-02
DAV: 18 -0.846335442204E+03 -0.64944E-03 -0.35209E-05 2571 0.199E-02 0.148E-02
DAV: 19 -0.846336079806E+03 -0.63760E-03 -0.40798E-05 2706 0.223E-02 0.745E-03
DAV: 20 -0.846336192365E+03 -0.11256E-03 -0.34898E-05 2751 0.148E-02 0.671E-03
DAV: 21 -0.846336240089E+03 -0.47724E-04 -0.33705E-06 1995 0.471E-03 0.590E-03
DAV: 22 -0.846336265821E+03 -0.25732E-04 -0.24599E-06 1995 0.355E-03 0.262E-03
DAV: 23 -0.846336275765E+03 -0.99436E-05 -0.16220E-06 1986 0.301E-03
1 F= -.84633628E+03 E0= -.84634014E+03 d E =0.115959E-01