iterations/neb0_image02_iter54_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 0.423339077538E+04 0.42334E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430456831405E+03 -0.46638E+04 -0.45626E+04 3366 0.329E+02
DAV: 3 -0.943338018320E+03 -0.51288E+03 -0.51067E+03 3120 0.117E+02
DAV: 4 -0.955536382492E+03 -0.12198E+02 -0.12153E+02 3183 0.195E+01
DAV: 5 -0.955936888075E+03 -0.40051E+00 -0.39996E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847919077397E+03 0.10802E+03 -0.47063E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847456347341E+03 0.46273E+00 -0.14410E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847121905020E+03 0.33444E+00 -0.95653E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.847075802061E+03 0.46103E-01 -0.40813E-01 3192 0.152E+00 0.855E-01
DAV: 10 -0.847082904679E+03 -0.71026E-02 -0.72884E-02 3102 0.605E-01 0.594E-01
DAV: 11 -0.847083034372E+03 -0.12969E-03 -0.66663E-03 3120 0.207E-01 0.339E-01
DAV: 12 -0.847084661996E+03 -0.16276E-02 -0.70228E-03 3057 0.240E-01 0.118E-01
DAV: 13 -0.847088226894E+03 -0.35649E-02 -0.44110E-03 3228 0.210E-01 0.135E-01
DAV: 14 -0.847092430221E+03 -0.42033E-02 -0.29313E-03 3102 0.142E-01 0.942E-02
DAV: 15 -0.847097164079E+03 -0.47339E-02 -0.11499E-03 3138 0.831E-02 0.343E-02
DAV: 16 -0.847099573294E+03 -0.24092E-02 -0.42849E-04 3093 0.481E-02 0.372E-02
DAV: 17 -0.847100645217E+03 -0.10719E-02 -0.20936E-04 3093 0.358E-02 0.252E-02
DAV: 18 -0.847101340233E+03 -0.69502E-03 -0.30432E-05 2445 0.192E-02 0.134E-02
DAV: 19 -0.847101912973E+03 -0.57274E-03 -0.39566E-05 2688 0.213E-02 0.707E-03
DAV: 20 -0.847102018895E+03 -0.10592E-03 -0.30657E-05 2634 0.142E-02 0.632E-03
DAV: 21 -0.847102057234E+03 -0.38339E-04 -0.33519E-06 1995 0.439E-03 0.563E-03
DAV: 22 -0.847102078027E+03 -0.20793E-04 -0.19988E-06 1995 0.333E-03 0.262E-03
DAV: 23 -0.847102086796E+03 -0.87688E-05 -0.16182E-06 1986 0.314E-03
1 F= -.84710209E+03 E0= -.84710595E+03 d E =0.115958E-01