iterations/neb0_image07_iter79_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 0.423802931206E+04 0.42380E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.429026908541E+03 -0.46671E+04 -0.45692E+04 3375 0.329E+02
DAV: 3 -0.942813587112E+03 -0.51379E+03 -0.51159E+03 3120 0.117E+02
DAV: 4 -0.955041496841E+03 -0.12228E+02 -0.12183E+02 3183 0.195E+01
DAV: 5 -0.955442277937E+03 -0.40078E+00 -0.40024E+00 3183 0.320E+00 0.812E+01
DAV: 6 -0.847503229878E+03 0.10794E+03 -0.47094E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846850610346E+03 0.65262E+00 -0.14885E+01 3534 0.656E+00 0.148E+01
DAV: 8 -0.846532168905E+03 0.31844E+00 -0.15472E+00 3273 0.325E+00 0.602E+00
DAV: 9 -0.846485894569E+03 0.46274E-01 -0.74910E-01 3291 0.217E+00 0.138E+00
DAV: 10 -0.846438771499E+03 0.47123E-01 -0.18487E-01 3192 0.106E+00 0.143E+00
DAV: 11 -0.846440188541E+03 -0.14170E-02 -0.81179E-02 3462 0.792E-01 0.124E+00
DAV: 12 -0.846421933616E+03 0.18255E-01 -0.35017E-02 3345 0.495E-01 0.103E+00
DAV: 13 -0.846413909895E+03 0.80237E-02 -0.55238E-02 3804 0.408E-01 0.629E-01
DAV: 14 -0.846406547706E+03 0.73622E-02 -0.22248E-02 3525 0.446E-01 0.389E-01
DAV: 15 -0.846404057301E+03 0.24904E-02 -0.14348E-02 3363 0.313E-01 0.272E-01
DAV: 16 -0.846404274126E+03 -0.21682E-03 -0.10989E-02 3408 0.303E-01 0.448E-01
DAV: 17 -0.846402364334E+03 0.19098E-02 -0.39989E-03 3129 0.146E-01 0.202E-01
DAV: 18 -0.846403417516E+03 -0.10532E-02 -0.27557E-03 2985 0.134E-01 0.120E-01
DAV: 19 -0.846405683190E+03 -0.22657E-02 -0.18585E-03 3318 0.126E-01 0.916E-02
DAV: 20 -0.846408008821E+03 -0.23256E-02 -0.96878E-04 3093 0.716E-02 0.105E-01
DAV: 21 -0.846410822059E+03 -0.28132E-02 -0.54655E-04 3084 0.569E-02 0.333E-02
DAV: 22 -0.846412616433E+03 -0.17944E-02 -0.32562E-04 3102 0.438E-02 0.411E-02
DAV: 23 -0.846413410949E+03 -0.79452E-03 -0.10624E-04 3093 0.236E-02 0.340E-02
DAV: 24 -0.846413904312E+03 -0.49336E-03 -0.79089E-05 2472 0.200E-02 0.165E-02
DAV: 25 -0.846414149775E+03 -0.24546E-03 -0.28346E-05 2265 0.157E-02 0.127E-02
DAV: 26 -0.846414346909E+03 -0.19713E-03 -0.14234E-05 1977 0.102E-02 0.128E-02
DAV: 27 -0.846414407177E+03 -0.60268E-04 -0.10541E-05 1986 0.662E-03 0.491E-03
DAV: 28 -0.846414448241E+03 -0.41064E-04 -0.39140E-06 1986 0.452E-03 0.342E-03
DAV: 29 -0.846414473892E+03 -0.25651E-04 -0.23948E-06 1977 0.491E-03 0.464E-03
DAV: 30 -0.846414478397E+03 -0.45042E-05 -0.22550E-06 2013 0.302E-03
1 F= -.84641448E+03 E0= -.84646266E+03 d E =0.144537E+00