iterations/neb0_image04_iter75_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 0.423702181350E+04 0.42370E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428858697351E+03 -0.46659E+04 -0.45690E+04 3357 0.329E+02
DAV: 3 -0.942859382977E+03 -0.51400E+03 -0.51177E+03 3120 0.117E+02
DAV: 4 -0.955176308366E+03 -0.12317E+02 -0.12271E+02 3183 0.196E+01
DAV: 5 -0.955581116760E+03 -0.40481E+00 -0.40425E+00 3201 0.321E+00 0.812E+01
DAV: 6 -0.847594865163E+03 0.10799E+03 -0.47031E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847139994810E+03 0.45487E+00 -0.14416E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.846806716266E+03 0.33328E+00 -0.96324E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846758037631E+03 0.48679E-01 -0.40641E-01 3192 0.150E+00 0.854E-01
DAV: 10 -0.846763421388E+03 -0.53838E-02 -0.73335E-02 3111 0.607E-01 0.596E-01
DAV: 11 -0.846762690605E+03 0.73078E-03 -0.66318E-03 3120 0.209E-01 0.343E-01
DAV: 12 -0.846763081230E+03 -0.39062E-03 -0.71812E-03 3066 0.245E-01 0.120E-01
DAV: 13 -0.846765910023E+03 -0.28288E-02 -0.44148E-03 3147 0.214E-01 0.138E-01
DAV: 14 -0.846769821113E+03 -0.39111E-02 -0.30974E-03 3111 0.147E-01 0.973E-02
DAV: 15 -0.846774459738E+03 -0.46386E-02 -0.11825E-03 3075 0.895E-02 0.359E-02
DAV: 16 -0.846776719864E+03 -0.22601E-02 -0.44037E-04 3102 0.501E-02 0.374E-02
DAV: 17 -0.846777881612E+03 -0.11617E-02 -0.21831E-04 3102 0.361E-02 0.252E-02
DAV: 18 -0.846778629657E+03 -0.74804E-03 -0.29447E-05 2391 0.190E-02 0.136E-02
DAV: 19 -0.846779208232E+03 -0.57858E-03 -0.40038E-05 2670 0.208E-02 0.734E-03
DAV: 20 -0.846779314653E+03 -0.10642E-03 -0.31464E-05 2688 0.141E-02 0.666E-03
DAV: 21 -0.846779354333E+03 -0.39680E-04 -0.33771E-06 1995 0.430E-03 0.606E-03
DAV: 22 -0.846779376046E+03 -0.21713E-04 -0.21550E-06 1986 0.334E-03 0.286E-03
DAV: 23 -0.846779383339E+03 -0.72936E-05 -0.17060E-06 1995 0.290E-03
1 F= -.84677938E+03 E0= -.84678325E+03 d E =0.115958E-01