iterations/neb0_image01_iter25_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 0.423093264924E+04 0.42309E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430893408514E+03 -0.46618E+04 -0.45586E+04 3360 0.329E+02
DAV: 3 -0.943485622569E+03 -0.51259E+03 -0.51039E+03 3120 0.117E+02
DAV: 4 -0.955690317955E+03 -0.12205E+02 -0.12159E+02 3183 0.195E+01
DAV: 5 -0.956091869326E+03 -0.40155E+00 -0.40101E+00 3201 0.320E+00 0.812E+01
DAV: 6 -0.847990361491E+03 0.10810E+03 -0.47124E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847524133644E+03 0.46623E+00 -0.14406E+01 3543 0.607E+00 0.146E+01
DAV: 8 -0.847188127744E+03 0.33601E+00 -0.96041E-01 3174 0.237E+00 0.593E+00
DAV: 9 -0.847142550916E+03 0.45577E-01 -0.41144E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847149143834E+03 -0.65929E-02 -0.71331E-02 3138 0.599E-01 0.589E-01
DAV: 11 -0.847148994954E+03 0.14888E-03 -0.64591E-03 3120 0.208E-01 0.334E-01
DAV: 12 -0.847150424935E+03 -0.14300E-02 -0.70491E-03 3066 0.244E-01 0.117E-01
DAV: 13 -0.847153732156E+03 -0.33072E-02 -0.42801E-03 3174 0.209E-01 0.134E-01
DAV: 14 -0.847157688355E+03 -0.39562E-02 -0.28758E-03 3138 0.140E-01 0.934E-02
DAV: 15 -0.847162593191E+03 -0.49048E-02 -0.12769E-03 3057 0.907E-02 0.375E-02
DAV: 16 -0.847164737553E+03 -0.21444E-02 -0.39673E-04 3120 0.480E-02 0.365E-02
DAV: 17 -0.847165770116E+03 -0.10326E-02 -0.19262E-04 3075 0.332E-02 0.247E-02
DAV: 18 -0.847166506561E+03 -0.73645E-03 -0.26573E-05 2364 0.180E-02 0.136E-02
DAV: 19 -0.847167056217E+03 -0.54966E-03 -0.38270E-05 2661 0.209E-02 0.744E-03
DAV: 20 -0.847167154419E+03 -0.98203E-04 -0.34506E-05 2733 0.151E-02 0.705E-03
DAV: 21 -0.847167186412E+03 -0.31993E-04 -0.35882E-06 2004 0.444E-03 0.607E-03
DAV: 22 -0.847167205815E+03 -0.19403E-04 -0.20932E-06 1995 0.339E-03 0.288E-03
DAV: 23 -0.847167214863E+03 -0.90477E-05 -0.16150E-06 1977 0.313E-03
1 F= -.84716721E+03 E0= -.84717108E+03 d E =0.115958E-01