iterations/neb0_image04_iter32_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 0.423728869688E+04 0.42373E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.427198551320E+03 -0.46645E+04 -0.45695E+04 3351 0.329E+02
DAV: 3 -0.942493532507E+03 -0.51529E+03 -0.51303E+03 3120 0.118E+02
DAV: 4 -0.954850099631E+03 -0.12357E+02 -0.12310E+02 3183 0.196E+01
DAV: 5 -0.955257007864E+03 -0.40691E+00 -0.40634E+00 3201 0.321E+00 0.813E+01
DAV: 6 -0.846914222208E+03 0.10834E+03 -0.47101E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846439778523E+03 0.47444E+00 -0.14468E+01 3543 0.611E+00 0.146E+01
DAV: 8 -0.846107686983E+03 0.33209E+00 -0.97140E-01 3165 0.239E+00 0.596E+00
DAV: 9 -0.846063119736E+03 0.44567E-01 -0.41498E-01 3192 0.153E+00 0.860E-01
DAV: 10 -0.846068722716E+03 -0.56030E-02 -0.74471E-02 3111 0.611E-01 0.604E-01
DAV: 11 -0.846067830248E+03 0.89247E-03 -0.65963E-03 3111 0.209E-01 0.349E-01
DAV: 12 -0.846067937836E+03 -0.10759E-03 -0.71176E-03 3039 0.249E-01 0.120E-01
DAV: 13 -0.846070583124E+03 -0.26453E-02 -0.44752E-03 3201 0.217E-01 0.137E-01
DAV: 14 -0.846074352010E+03 -0.37689E-02 -0.30795E-03 3075 0.148E-01 0.975E-02
DAV: 15 -0.846078885383E+03 -0.45334E-02 -0.11395E-03 3120 0.901E-02 0.358E-02
DAV: 16 -0.846081396269E+03 -0.25109E-02 -0.46489E-04 3093 0.525E-02 0.388E-02
DAV: 17 -0.846082513282E+03 -0.11170E-02 -0.25334E-04 3111 0.397E-02 0.260E-02
DAV: 18 -0.846083168925E+03 -0.65564E-03 -0.33556E-05 2481 0.197E-02 0.139E-02
DAV: 19 -0.846083787225E+03 -0.61830E-03 -0.41856E-05 2679 0.218E-02 0.717E-03
DAV: 20 -0.846083886338E+03 -0.99113E-04 -0.30029E-05 2715 0.134E-02 0.611E-03
DAV: 21 -0.846083934880E+03 -0.48542E-04 -0.29491E-06 1968 0.445E-03 0.527E-03
DAV: 22 -0.846083962555E+03 -0.27675E-04 -0.23199E-06 1995 0.361E-03 0.233E-03
DAV: 23 -0.846083971293E+03 -0.87374E-05 -0.15158E-06 1995 0.293E-03
1 F= -.84608397E+03 E0= -.84608784E+03 d E =0.115959E-01