iterations/neb0_image03_iter7_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 0.422406854338E+04 0.42241E+04 -0.23852E+05 2892 0.117E+03
DAV: 2 -0.425810041911E+03 -0.46499E+04 -0.45526E+04 3351 0.329E+02
DAV: 3 -0.940767879258E+03 -0.51496E+03 -0.51264E+03 3120 0.118E+02
DAV: 4 -0.953201490362E+03 -0.12434E+02 -0.12386E+02 3183 0.197E+01
DAV: 5 -0.953613062221E+03 -0.41157E+00 -0.41102E+00 3192 0.323E+00 0.812E+01
DAV: 6 -0.845467547853E+03 0.10815E+03 -0.47218E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.844989146906E+03 0.47840E+00 -0.14285E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.844658972328E+03 0.33017E+00 -0.94853E-01 3147 0.237E+00 0.594E+00
DAV: 9 -0.844620039881E+03 0.38932E-01 -0.41316E-01 3174 0.152E+00 0.868E-01
DAV: 10 -0.844625879686E+03 -0.58398E-02 -0.67930E-02 3102 0.587E-01 0.587E-01
DAV: 11 -0.844625155990E+03 0.72370E-03 -0.68521E-03 3183 0.210E-01 0.325E-01
DAV: 12 -0.844625690507E+03 -0.53452E-03 -0.70312E-03 3129 0.245E-01 0.116E-01
DAV: 13 -0.844628337292E+03 -0.26468E-02 -0.42398E-03 3174 0.207E-01 0.131E-01
DAV: 14 -0.844632153386E+03 -0.38161E-02 -0.27884E-03 3093 0.140E-01 0.893E-02
DAV: 15 -0.844637167735E+03 -0.50143E-02 -0.13891E-03 3129 0.101E-01 0.411E-02
DAV: 16 -0.844638960663E+03 -0.17929E-02 -0.38598E-04 3111 0.469E-02 0.355E-02
DAV: 17 -0.844639869888E+03 -0.90922E-03 -0.15443E-04 3102 0.295E-02 0.232E-02
DAV: 18 -0.844640667369E+03 -0.79748E-03 -0.32111E-05 2526 0.170E-02 0.140E-02
DAV: 19 -0.844641201799E+03 -0.53443E-03 -0.31364E-05 2481 0.200E-02 0.851E-03
DAV: 20 -0.844641310963E+03 -0.10916E-03 -0.39239E-05 2796 0.163E-02 0.720E-03
DAV: 21 -0.844641347440E+03 -0.36477E-04 -0.44205E-06 1995 0.506E-03 0.548E-03
DAV: 22 -0.844641373579E+03 -0.26139E-04 -0.30314E-06 2022 0.379E-03 0.229E-03
DAV: 23 -0.844641382727E+03 -0.91488E-05 -0.11477E-06 1986 0.271E-03
1 F= -.84464138E+03 E0= -.84464525E+03 d E =0.115961E-01