./iterations/neb0_image02_iter39_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 0.423317226309E+04 0.42332E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430524205530E+03 -0.46637E+04 -0.45627E+04 3366 0.329E+02
DAV: 3 -0.943377510766E+03 -0.51285E+03 -0.51065E+03 3120 0.117E+02
DAV: 4 -0.955582268022E+03 -0.12205E+02 -0.12160E+02 3192 0.195E+01
DAV: 5 -0.955977517669E+03 -0.39525E+00 -0.39473E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.847873211045E+03 0.10810E+03 -0.47094E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847408074378E+03 0.46514E+00 -0.14428E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.847073422144E+03 0.33465E+00 -0.96321E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.847027824093E+03 0.45598E-01 -0.41014E-01 3192 0.152E+00 0.857E-01
DAV: 10 -0.847034867375E+03 -0.70433E-02 -0.73009E-02 3102 0.607E-01 0.595E-01
DAV: 11 -0.847034954344E+03 -0.86969E-04 -0.67283E-03 3120 0.208E-01 0.339E-01
DAV: 12 -0.847036478199E+03 -0.15239E-02 -0.69195E-03 3048 0.241E-01 0.118E-01
DAV: 13 -0.847039955316E+03 -0.34771E-02 -0.44218E-03 3228 0.212E-01 0.135E-01
DAV: 14 -0.847044098135E+03 -0.41428E-02 -0.29576E-03 3093 0.143E-01 0.942E-02
DAV: 15 -0.847048804345E+03 -0.47062E-02 -0.11746E-03 3120 0.843E-02 0.352E-02
DAV: 16 -0.847051149724E+03 -0.23454E-02 -0.41141E-04 3120 0.483E-02 0.373E-02
DAV: 17 -0.847052215831E+03 -0.10661E-02 -0.22374E-04 3102 0.364E-02 0.258E-02
DAV: 18 -0.847052909792E+03 -0.69396E-03 -0.30781E-05 2436 0.197E-02 0.137E-02
DAV: 19 -0.847053471723E+03 -0.56193E-03 -0.41055E-05 2697 0.216E-02 0.700E-03
DAV: 20 -0.847053575973E+03 -0.10425E-03 -0.30542E-05 2652 0.141E-02 0.652E-03
DAV: 21 -0.847053613823E+03 -0.37851E-04 -0.32848E-06 1995 0.432E-03 0.576E-03
DAV: 22 -0.847053634599E+03 -0.20776E-04 -0.20045E-06 1995 0.332E-03 0.267E-03
DAV: 23 -0.847053643870E+03 -0.92712E-05 -0.16367E-06 1986 0.317E-03
1 F= -.84705364E+03 E0= -.84705751E+03 d E =0.115958E-01