iterations/neb0_image04_iter79_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 0.423667357230E+04 0.42367E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428699928405E+03 -0.46654E+04 -0.45683E+04 3351 0.329E+02
DAV: 3 -0.942876295846E+03 -0.51418E+03 -0.51194E+03 3120 0.117E+02
DAV: 4 -0.955207316117E+03 -0.12331E+02 -0.12284E+02 3183 0.196E+01
DAV: 5 -0.955612903901E+03 -0.40559E+00 -0.40504E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.847644065705E+03 0.10797E+03 -0.47036E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847187968829E+03 0.45610E+00 -0.14421E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.846853265604E+03 0.33470E+00 -0.96593E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846803171441E+03 0.50094E-01 -0.40785E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846808086430E+03 -0.49150E-02 -0.72840E-02 3111 0.605E-01 0.594E-01
DAV: 11 -0.846807124867E+03 0.96156E-03 -0.65696E-03 3129 0.210E-01 0.340E-01
DAV: 12 -0.846807260853E+03 -0.13599E-03 -0.72515E-03 3075 0.247E-01 0.119E-01
DAV: 13 -0.846809973396E+03 -0.27125E-02 -0.44426E-03 3165 0.214E-01 0.138E-01
DAV: 14 -0.846813775334E+03 -0.38019E-02 -0.30289E-03 3102 0.145E-01 0.969E-02
DAV: 15 -0.846818442628E+03 -0.46673E-02 -0.11869E-03 3057 0.901E-02 0.362E-02
DAV: 16 -0.846820664712E+03 -0.22221E-02 -0.44472E-04 3102 0.502E-02 0.373E-02
DAV: 17 -0.846821832663E+03 -0.11680E-02 -0.21128E-04 3111 0.352E-02 0.251E-02
DAV: 18 -0.846822596878E+03 -0.76421E-03 -0.29427E-05 2409 0.188E-02 0.134E-02
DAV: 19 -0.846823183168E+03 -0.58629E-03 -0.40808E-05 2688 0.207E-02 0.728E-03
DAV: 20 -0.846823291778E+03 -0.10861E-03 -0.31426E-05 2670 0.141E-02 0.673E-03
DAV: 21 -0.846823330953E+03 -0.39175E-04 -0.34807E-06 2004 0.426E-03 0.604E-03
DAV: 22 -0.846823351869E+03 -0.20916E-04 -0.21625E-06 1995 0.325E-03 0.283E-03
DAV: 23 -0.846823359597E+03 -0.77284E-05 -0.16752E-06 1986 0.288E-03
1 F= -.84682336E+03 E0= -.84682722E+03 d E =0.115958E-01