./iterations/neb0_image05_iter44_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 0.424070281695E+04 0.42407E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.423465080268E+03 -0.46642E+04 -0.45684E+04 3342 0.329E+02
DAV: 3 -0.941832525520E+03 -0.51837E+03 -0.51606E+03 3120 0.118E+02
DAV: 4 -0.954317542776E+03 -0.12485E+02 -0.12437E+02 3174 0.197E+01
DAV: 5 -0.954729278251E+03 -0.41174E+00 -0.41116E+00 3183 0.323E+00 0.812E+01
DAV: 6 -0.846702832000E+03 0.10803E+03 -0.46979E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846215343668E+03 0.48749E+00 -0.14591E+01 3543 0.610E+00 0.146E+01
DAV: 8 -0.845844588632E+03 0.37076E+00 -0.98356E-01 3165 0.241E+00 0.595E+00
DAV: 9 -0.845744705628E+03 0.99883E-01 -0.43768E-01 3183 0.164E+00 0.996E-01
DAV: 10 -0.845732897462E+03 0.11808E-01 -0.87730E-02 3327 0.107E+00 0.138E+00
DAV: 11 -0.845709554452E+03 0.23343E-01 -0.46861E-02 3318 0.621E-01 0.953E-01
DAV: 12 -0.845708187182E+03 0.13673E-02 -0.55346E-02 3318 0.424E-01 0.705E-01
DAV: 13 -0.845697239917E+03 0.10947E-01 -0.22449E-02 3111 0.445E-01 0.468E-01
DAV: 14 -0.845694296612E+03 0.29433E-02 -0.16917E-02 3435 0.276E-01 0.262E-01
DAV: 15 -0.845691424791E+03 0.28718E-02 -0.90518E-03 3300 0.445E-01 0.343E-01
DAV: 16 -0.845691219825E+03 0.20497E-03 -0.12415E-02 3138 0.234E-01 0.225E-01
DAV: 17 -0.845692373577E+03 -0.11538E-02 -0.36706E-03 3057 0.176E-01 0.987E-02
DAV: 18 -0.845695349373E+03 -0.29758E-02 -0.17724E-03 3066 0.112E-01 0.707E-02
DAV: 19 -0.845698390901E+03 -0.30415E-02 -0.85920E-04 3075 0.105E-01 0.495E-02
DAV: 20 -0.845700574640E+03 -0.21837E-02 -0.57228E-04 3102 0.548E-02 0.542E-02
DAV: 21 -0.845702011600E+03 -0.14370E-02 -0.19950E-04 3075 0.325E-02 0.546E-02
DAV: 22 -0.845702732888E+03 -0.72129E-03 -0.12075E-04 2976 0.313E-02 0.250E-02
DAV: 23 -0.845703417331E+03 -0.68444E-03 -0.96039E-05 2985 0.200E-02 0.151E-02
DAV: 24 -0.845703715390E+03 -0.29806E-03 -0.26651E-05 2094 0.148E-02 0.847E-03
DAV: 25 -0.845703914407E+03 -0.19902E-03 -0.15682E-05 1986 0.112E-02 0.687E-03
DAV: 26 -0.845704024367E+03 -0.10996E-03 -0.65808E-06 1995 0.663E-03 0.362E-03
DAV: 27 -0.845704055026E+03 -0.30660E-04 -0.28419E-06 1986 0.418E-03 0.287E-03
DAV: 28 -0.845704078120E+03 -0.23094E-04 -0.22019E-06 1977 0.372E-03 0.418E-03
DAV: 29 -0.845704091214E+03 -0.13094E-04 -0.14808E-06 1968 0.376E-03 0.178E-03
DAV: 30 -0.845704093035E+03 -0.18205E-05 -0.81644E-07 2022 0.183E-03
1 F= -.84570409E+03 E0= -.84575124E+03 d E =0.141454E+00