./iterations/neb0_image03_iter21_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 0.423019124061E+04 0.42302E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.427882661628E+03 -0.46581E+04 -0.45603E+04 3348 0.329E+02
DAV: 3 -0.942497779016E+03 -0.51462E+03 -0.51236E+03 3120 0.118E+02
DAV: 4 -0.954864333077E+03 -0.12367E+02 -0.12319E+02 3192 0.196E+01
DAV: 5 -0.955272517425E+03 -0.40818E+00 -0.40763E+00 3192 0.322E+00 0.811E+01
DAV: 6 -0.847222148474E+03 0.10805E+03 -0.47102E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846758370060E+03 0.46378E+00 -0.14313E+01 3552 0.609E+00 0.146E+01
DAV: 8 -0.846427772290E+03 0.33060E+00 -0.96082E-01 3165 0.239E+00 0.595E+00
DAV: 9 -0.846386277959E+03 0.41494E-01 -0.41367E-01 3192 0.153E+00 0.857E-01
DAV: 10 -0.846392761389E+03 -0.64834E-02 -0.72413E-02 3129 0.607E-01 0.599E-01
DAV: 11 -0.846392399653E+03 0.36174E-03 -0.66268E-03 3102 0.211E-01 0.339E-01
DAV: 12 -0.846393120609E+03 -0.72096E-03 -0.65715E-03 3048 0.244E-01 0.116E-01
DAV: 13 -0.846396080041E+03 -0.29594E-02 -0.43287E-03 3219 0.215E-01 0.132E-01
DAV: 14 -0.846399946377E+03 -0.38663E-02 -0.29842E-03 3066 0.145E-01 0.921E-02
DAV: 15 -0.846404410162E+03 -0.44638E-02 -0.11799E-03 3093 0.893E-02 0.369E-02
DAV: 16 -0.846406611533E+03 -0.22014E-02 -0.39475E-04 3093 0.494E-02 0.374E-02
DAV: 17 -0.846407678557E+03 -0.10670E-02 -0.24705E-04 3111 0.378E-02 0.262E-02
DAV: 18 -0.846408354045E+03 -0.67549E-03 -0.31305E-05 2490 0.200E-02 0.138E-02
DAV: 19 -0.846408932061E+03 -0.57802E-03 -0.43058E-05 2724 0.218E-02 0.698E-03
DAV: 20 -0.846409025364E+03 -0.93302E-04 -0.28894E-05 2589 0.134E-02 0.639E-03
DAV: 21 -0.846409068743E+03 -0.43379E-04 -0.33435E-06 1986 0.445E-03 0.553E-03
DAV: 22 -0.846409093153E+03 -0.24410E-04 -0.22661E-06 1986 0.356E-03 0.258E-03
DAV: 23 -0.846409102611E+03 -0.94584E-05 -0.17054E-06 1986 0.323E-03
1 F= -.84640910E+03 E0= -.84641297E+03 d E =0.115959E-01