iterations/neb0_image03_iter73_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 0.423685433895E+04 0.42369E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431366089158E+03 -0.46682E+04 -0.45684E+04 3372 0.329E+02
DAV: 3 -0.943262518835E+03 -0.51190E+03 -0.50971E+03 3120 0.117E+02
DAV: 4 -0.955416186865E+03 -0.12154E+02 -0.12109E+02 3183 0.195E+01
DAV: 5 -0.955815261743E+03 -0.39907E+00 -0.39855E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847791493878E+03 0.10802E+03 -0.47027E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.847326297887E+03 0.46520E+00 -0.14487E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.846990938057E+03 0.33536E+00 -0.96887E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846943334515E+03 0.47604E-01 -0.40670E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846950151343E+03 -0.68168E-02 -0.74377E-02 3111 0.613E-01 0.598E-01
DAV: 11 -0.846950217680E+03 -0.66337E-04 -0.68469E-03 3120 0.210E-01 0.342E-01
DAV: 12 -0.846951759030E+03 -0.15414E-02 -0.69356E-03 3066 0.240E-01 0.119E-01
DAV: 13 -0.846955549601E+03 -0.37906E-02 -0.45436E-03 3246 0.213E-01 0.135E-01
DAV: 14 -0.846960029851E+03 -0.44802E-02 -0.30255E-03 3093 0.144E-01 0.941E-02
DAV: 15 -0.846964658958E+03 -0.46291E-02 -0.10885E-03 3156 0.805E-02 0.335E-02
DAV: 16 -0.846967201776E+03 -0.25428E-02 -0.44098E-04 3102 0.491E-02 0.364E-02
DAV: 17 -0.846968320413E+03 -0.11186E-02 -0.22135E-04 3093 0.372E-02 0.258E-02
DAV: 18 -0.846969008793E+03 -0.68838E-03 -0.32225E-05 2490 0.201E-02 0.139E-02
DAV: 19 -0.846969565925E+03 -0.55713E-03 -0.42097E-05 2724 0.218E-02 0.665E-03
DAV: 20 -0.846969680160E+03 -0.11423E-03 -0.29668E-05 2616 0.142E-02 0.671E-03
DAV: 21 -0.846969718973E+03 -0.38813E-04 -0.36890E-06 2004 0.458E-03 0.585E-03
DAV: 22 -0.846969738010E+03 -0.19037E-04 -0.21058E-06 1986 0.322E-03 0.273E-03
DAV: 23 -0.846969746920E+03 -0.89106E-05 -0.16350E-06 1977 0.303E-03
1 F= -.84696975E+03 E0= -.84697361E+03 d E =0.115959E-01