iterations/neb0_image06_iter72_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 0.423961556488E+04 0.42396E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428490616085E+03 -0.46681E+04 -0.45711E+04 3375 0.329E+02
DAV: 3 -0.942479524019E+03 -0.51399E+03 -0.51176E+03 3120 0.117E+02
DAV: 4 -0.954726014384E+03 -0.12246E+02 -0.12201E+02 3192 0.196E+01
DAV: 5 -0.955126936542E+03 -0.40092E+00 -0.40039E+00 3174 0.320E+00 0.811E+01
DAV: 6 -0.847172515706E+03 0.10795E+03 -0.46996E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846658634747E+03 0.51388E+00 -0.14973E+01 3534 0.643E+00 0.147E+01
DAV: 8 -0.846317712992E+03 0.34092E+00 -0.12582E+00 3156 0.267E+00 0.587E+00
DAV: 9 -0.846253140446E+03 0.64573E-01 -0.54314E-01 3147 0.174E+00 0.101E+00
DAV: 10 -0.846248495833E+03 0.46446E-02 -0.66466E-02 3129 0.598E-01 0.702E-01
DAV: 11 -0.846242502591E+03 0.59932E-02 -0.18691E-02 3129 0.316E-01 0.354E-01
DAV: 12 -0.846239055471E+03 0.34471E-02 -0.36623E-03 3174 0.211E-01 0.143E-01
DAV: 13 -0.846238501501E+03 0.55397E-03 -0.48961E-03 3066 0.243E-01 0.126E-01
DAV: 14 -0.846242610089E+03 -0.41086E-02 -0.34911E-03 3084 0.156E-01 0.730E-02
DAV: 15 -0.846246504320E+03 -0.38942E-02 -0.87743E-04 3093 0.737E-02 0.439E-02
DAV: 16 -0.846248752213E+03 -0.22479E-02 -0.34350E-04 3102 0.419E-02 0.329E-02
DAV: 17 -0.846250710295E+03 -0.19581E-02 -0.11714E-04 3057 0.319E-02 0.166E-02
DAV: 18 -0.846251485361E+03 -0.77507E-03 -0.62599E-05 2931 0.233E-02 0.968E-03
DAV: 19 -0.846251899860E+03 -0.41450E-03 -0.27038E-05 2436 0.142E-02 0.566E-03
DAV: 20 -0.846252012381E+03 -0.11252E-03 -0.69084E-06 1977 0.794E-03 0.538E-03
DAV: 21 -0.846252068145E+03 -0.55764E-04 -0.48863E-06 1995 0.555E-03 0.334E-03
DAV: 22 -0.846252099690E+03 -0.31545E-04 -0.32010E-06 1968 0.425E-03 0.145E-03
DAV: 23 -0.846252102052E+03 -0.23612E-05 -0.12916E-06 2040 0.229E-03
1 F= -.84625210E+03 E0= -.84625616E+03 d E =0.121772E-01