iterations/neb0_image01_iter24_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 0.423049819193E+04 0.42305E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430892175043E+03 -0.46614E+04 -0.45582E+04 3360 0.329E+02
DAV: 3 -0.943454180144E+03 -0.51256E+03 -0.51036E+03 3120 0.117E+02
DAV: 4 -0.955667759587E+03 -0.12214E+02 -0.12169E+02 3192 0.195E+01
DAV: 5 -0.956063453587E+03 -0.39569E+00 -0.39516E+00 3201 0.318E+00 0.812E+01
DAV: 6 -0.847999105668E+03 0.10806E+03 -0.47122E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847533831097E+03 0.46527E+00 -0.14355E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847198117261E+03 0.33571E+00 -0.95538E-01 3174 0.237E+00 0.593E+00
DAV: 9 -0.847153058043E+03 0.45059E-01 -0.41134E-01 3192 0.152E+00 0.857E-01
DAV: 10 -0.847159673684E+03 -0.66156E-02 -0.71225E-02 3129 0.599E-01 0.589E-01
DAV: 11 -0.847159517528E+03 0.15616E-03 -0.64691E-03 3120 0.208E-01 0.333E-01
DAV: 12 -0.847160902115E+03 -0.13846E-02 -0.69760E-03 3066 0.245E-01 0.117E-01
DAV: 13 -0.847164198097E+03 -0.32960E-02 -0.43350E-03 3192 0.211E-01 0.134E-01
DAV: 14 -0.847168132800E+03 -0.39347E-02 -0.28559E-03 3129 0.140E-01 0.932E-02
DAV: 15 -0.847173042541E+03 -0.49097E-02 -0.12810E-03 3057 0.903E-02 0.381E-02
DAV: 16 -0.847175167222E+03 -0.21247E-02 -0.38990E-04 3111 0.481E-02 0.369E-02
DAV: 17 -0.847176197159E+03 -0.10299E-02 -0.20657E-04 3102 0.341E-02 0.252E-02
DAV: 18 -0.847176918787E+03 -0.72163E-03 -0.27216E-05 2409 0.183E-02 0.138E-02
DAV: 19 -0.847177477989E+03 -0.55920E-03 -0.40316E-05 2679 0.213E-02 0.746E-03
DAV: 20 -0.847177569315E+03 -0.91326E-04 -0.32859E-05 2661 0.145E-02 0.684E-03
DAV: 21 -0.847177604013E+03 -0.34698E-04 -0.34099E-06 1995 0.432E-03 0.593E-03
DAV: 22 -0.847177625193E+03 -0.21180E-04 -0.21940E-06 1995 0.354E-03 0.271E-03
DAV: 23 -0.847177633993E+03 -0.88005E-05 -0.16702E-06 1986 0.319E-03
1 F= -.84717763E+03 E0= -.84718150E+03 d E =0.115958E-01