iterations/neb0_image02_iter73_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 0.423459229957E+04 0.42346E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430319212116E+03 -0.46649E+04 -0.45632E+04 3357 0.329E+02
DAV: 3 -0.943377466719E+03 -0.51306E+03 -0.51085E+03 3120 0.117E+02
DAV: 4 -0.955591870987E+03 -0.12214E+02 -0.12169E+02 3183 0.195E+01
DAV: 5 -0.955992756325E+03 -0.40089E+00 -0.40033E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847970658041E+03 0.10802E+03 -0.47050E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847501696642E+03 0.46896E+00 -0.14402E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847165175603E+03 0.33652E+00 -0.95835E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.847118475149E+03 0.46700E-01 -0.40764E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847125091683E+03 -0.66165E-02 -0.72029E-02 3102 0.602E-01 0.593E-01
DAV: 11 -0.847125072117E+03 0.19566E-04 -0.66939E-03 3120 0.209E-01 0.335E-01
DAV: 12 -0.847126617421E+03 -0.15453E-02 -0.69801E-03 3039 0.240E-01 0.118E-01
DAV: 13 -0.847130259575E+03 -0.36422E-02 -0.44046E-03 3210 0.209E-01 0.135E-01
DAV: 14 -0.847134532837E+03 -0.42733E-02 -0.28982E-03 3111 0.141E-01 0.935E-02
DAV: 15 -0.847139375954E+03 -0.48431E-02 -0.11686E-03 3093 0.845E-02 0.344E-02
DAV: 16 -0.847141713631E+03 -0.23377E-02 -0.41831E-04 3129 0.477E-02 0.363E-02
DAV: 17 -0.847142799947E+03 -0.10863E-02 -0.19319E-04 3084 0.342E-02 0.247E-02
DAV: 18 -0.847143529559E+03 -0.72961E-03 -0.29468E-05 2427 0.190E-02 0.131E-02
DAV: 19 -0.847144064365E+03 -0.53481E-03 -0.38111E-05 2661 0.207E-02 0.686E-03
DAV: 20 -0.847144170567E+03 -0.10620E-03 -0.30102E-05 2616 0.142E-02 0.651E-03
DAV: 21 -0.847144206120E+03 -0.35553E-04 -0.35151E-06 1995 0.443E-03 0.576E-03
DAV: 22 -0.847144225664E+03 -0.19544E-04 -0.20435E-06 1995 0.337E-03 0.263E-03
DAV: 23 -0.847144233495E+03 -0.78316E-05 -0.16087E-06 1986 0.306E-03
1 F= -.84714423E+03 E0= -.84714810E+03 d E =0.115958E-01