iterations/neb0_image08_iter36_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 0.423630706037E+04 0.42363E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.427952307533E+03 -0.46643E+04 -0.45653E+04 3357 0.329E+02
DAV: 3 -0.942776819923E+03 -0.51482E+03 -0.51261E+03 3120 0.118E+02
DAV: 4 -0.955064269519E+03 -0.12287E+02 -0.12241E+02 3183 0.196E+01
DAV: 5 -0.955468624520E+03 -0.40436E+00 -0.40381E+00 3201 0.321E+00 0.812E+01
DAV: 6 -0.847506811743E+03 0.10796E+03 -0.47093E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.846896401044E+03 0.61041E+00 -0.14740E+01 3507 0.643E+00 0.148E+01
DAV: 8 -0.846581989413E+03 0.31441E+00 -0.13369E+00 3390 0.326E+00 0.608E+00
DAV: 9 -0.846487624999E+03 0.94364E-01 -0.59848E-01 3318 0.220E+00 0.182E+00
DAV: 10 -0.846509063751E+03 -0.21439E-01 -0.38047E-01 3777 0.173E+00 0.169E+00
DAV: 11 -0.846463941609E+03 0.45122E-01 -0.11215E-01 3651 0.915E-01 0.121E+00
DAV: 12 -0.846451689178E+03 0.12252E-01 -0.51057E-02 3165 0.443E-01 0.972E-01
DAV: 13 -0.846440527084E+03 0.11162E-01 -0.47328E-02 3858 0.432E-01 0.571E-01
DAV: 14 -0.846440436355E+03 0.90729E-04 -0.40902E-02 3102 0.446E-01 0.994E-01
DAV: 15 -0.846433116315E+03 0.73200E-02 -0.11245E-02 3876 0.460E-01 0.477E-01
DAV: 16 -0.846433813854E+03 -0.69754E-03 -0.10489E-02 3039 0.198E-01 0.442E-01
DAV: 17 -0.846432063839E+03 0.17500E-02 -0.32845E-03 3201 0.149E-01 0.341E-01
DAV: 18 -0.846432578379E+03 -0.51454E-03 -0.36221E-03 3048 0.151E-01 0.212E-01
DAV: 19 -0.846434706431E+03 -0.21281E-02 -0.33327E-03 3444 0.145E-01 0.109E-01
DAV: 20 -0.846438417393E+03 -0.37110E-02 -0.16252E-03 3084 0.101E-01 0.132E-01
DAV: 21 -0.846441214617E+03 -0.27972E-02 -0.79918E-04 3129 0.744E-02 0.736E-02
DAV: 22 -0.846442634482E+03 -0.14199E-02 -0.40498E-04 3093 0.403E-02 0.344E-02
DAV: 23 -0.846443628158E+03 -0.99368E-03 -0.77033E-05 3039 0.241E-02 0.254E-02
DAV: 24 -0.846444365373E+03 -0.73722E-03 -0.70212E-05 2742 0.226E-02 0.198E-02
DAV: 25 -0.846444607407E+03 -0.24203E-03 -0.29981E-05 2049 0.124E-02 0.109E-02
DAV: 26 -0.846444762396E+03 -0.15499E-03 -0.12829E-05 1995 0.839E-03 0.108E-02
DAV: 27 -0.846444859128E+03 -0.96732E-04 -0.69723E-06 1977 0.611E-03 0.498E-03
DAV: 28 -0.846444895504E+03 -0.36376E-04 -0.52711E-06 1986 0.606E-03 0.314E-03
DAV: 29 -0.846444916120E+03 -0.20616E-04 -0.27706E-06 1959 0.447E-03 0.390E-03
DAV: 30 -0.846444924254E+03 -0.81346E-05 -0.13140E-06 1986 0.289E-03
1 F= -.84644492E+03 E0= -.84649339E+03 d E =0.145385E+00