iterations/neb0_image08_iter12_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 0.423209939393E+04 0.42321E+04 -0.23858E+05 2892 0.117E+03
DAV: 2 -0.426101922143E+03 -0.46582E+04 -0.45588E+04 3366 0.329E+02
DAV: 3 -0.942280293623E+03 -0.51618E+03 -0.51392E+03 3120 0.118E+02
DAV: 4 -0.954663809278E+03 -0.12384E+02 -0.12338E+02 3192 0.197E+01
DAV: 5 -0.955071337305E+03 -0.40753E+00 -0.40700E+00 3174 0.323E+00 0.810E+01
DAV: 6 -0.846960369915E+03 0.10811E+03 -0.47126E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846490294179E+03 0.47008E+00 -0.14387E+01 3552 0.602E+00 0.146E+01
DAV: 8 -0.846127859428E+03 0.36243E+00 -0.93540E-01 3174 0.232E+00 0.599E+00
DAV: 9 -0.846050856204E+03 0.77003E-01 -0.42894E-01 3174 0.150E+00 0.872E-01
DAV: 10 -0.846044300618E+03 0.65556E-02 -0.67290E-02 3120 0.581E-01 0.566E-01
DAV: 11 -0.846036753638E+03 0.75470E-02 -0.70744E-03 3147 0.240E-01 0.306E-01
DAV: 12 -0.846029700322E+03 0.70533E-02 -0.74832E-03 3228 0.298E-01 0.132E-01
DAV: 13 -0.846028189506E+03 0.15108E-02 -0.63143E-03 3093 0.294E-01 0.190E-01
DAV: 14 -0.846028132016E+03 0.57490E-04 -0.36314E-03 3147 0.132E-01 0.242E-01
DAV: 15 -0.846029323486E+03 -0.11915E-02 -0.84778E-04 3174 0.815E-02 0.231E-01
DAV: 16 -0.846032099173E+03 -0.27757E-02 -0.16347E-03 3948 0.127E-01 0.214E-01
DAV: 17 -0.846035107006E+03 -0.30078E-02 -0.15647E-03 3219 0.107E-01 0.181E-01
DAV: 18 -0.846039276743E+03 -0.41697E-02 -0.12287E-03 4164 0.155E-01 0.146E-01
DAV: 19 -0.846042983753E+03 -0.37070E-02 -0.24755E-03 4155 0.211E-01 0.185E-01
DAV: 20 -0.846042551776E+03 0.43198E-03 -0.15501E-03 3102 0.735E-02 0.179E-01
DAV: 21 -0.846042557876E+03 -0.60997E-05 -0.54048E-05 3192 0.117E-02
1 F= -.84604256E+03 E0= -.84604654E+03 d E =0.119422E-01