iterations/neb0_image04_iter22_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 0.423096826300E+04 0.42310E+04 -0.23859E+05 2892 0.117E+03
DAV: 2 -0.428708090916E+03 -0.46597E+04 -0.45653E+04 3360 0.329E+02
DAV: 3 -0.942025537933E+03 -0.51332E+03 -0.51105E+03 3120 0.117E+02
DAV: 4 -0.954325345809E+03 -0.12300E+02 -0.12253E+02 3192 0.196E+01
DAV: 5 -0.954729959216E+03 -0.40461E+00 -0.40404E+00 3192 0.321E+00 0.810E+01
DAV: 6 -0.846520809856E+03 0.10821E+03 -0.47118E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846068140255E+03 0.45267E+00 -0.14402E+01 3534 0.612E+00 0.146E+01
DAV: 8 -0.845742778447E+03 0.32536E+00 -0.96611E-01 3156 0.239E+00 0.597E+00
DAV: 9 -0.845700690438E+03 0.42088E-01 -0.41749E-01 3183 0.152E+00 0.856E-01
DAV: 10 -0.845705424743E+03 -0.47343E-02 -0.70757E-02 3102 0.596E-01 0.599E-01
DAV: 11 -0.845704110770E+03 0.13140E-02 -0.64891E-03 3120 0.212E-01 0.341E-01
DAV: 12 -0.845703491251E+03 0.61952E-03 -0.68576E-03 3075 0.250E-01 0.117E-01
DAV: 13 -0.845705367964E+03 -0.18767E-02 -0.43071E-03 3210 0.214E-01 0.134E-01
DAV: 14 -0.845708652775E+03 -0.32848E-02 -0.28959E-03 3057 0.144E-01 0.950E-02
DAV: 15 -0.845713269650E+03 -0.46169E-02 -0.12137E-03 3057 0.979E-02 0.388E-02
DAV: 16 -0.845715450043E+03 -0.21804E-02 -0.45705E-04 3093 0.519E-02 0.367E-02
DAV: 17 -0.845716540904E+03 -0.10909E-02 -0.19899E-04 3129 0.345E-02 0.242E-02
DAV: 18 -0.845717288418E+03 -0.74751E-03 -0.28778E-05 2508 0.176E-02 0.128E-02
DAV: 19 -0.845717864443E+03 -0.57603E-03 -0.35233E-05 2589 0.201E-02 0.746E-03
DAV: 20 -0.845717963004E+03 -0.98561E-04 -0.31862E-05 2679 0.143E-02 0.642E-03
DAV: 21 -0.845718004950E+03 -0.41946E-04 -0.34868E-06 1986 0.440E-03 0.585E-03
DAV: 22 -0.845718029829E+03 -0.24879E-04 -0.23267E-06 1986 0.354E-03 0.277E-03
DAV: 23 -0.845718038909E+03 -0.90801E-05 -0.15340E-06 1977 0.284E-03
1 F= -.84571804E+03 E0= -.84572190E+03 d E =0.115960E-01