iterations/neb0_image02_iter48_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 0.423308352550E+04 0.42331E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430473803247E+03 -0.46636E+04 -0.45624E+04 3366 0.329E+02
DAV: 3 -0.943315398991E+03 -0.51284E+03 -0.51064E+03 3120 0.117E+02
DAV: 4 -0.955520988933E+03 -0.12206E+02 -0.12161E+02 3192 0.195E+01
DAV: 5 -0.955915915051E+03 -0.39493E+00 -0.39439E+00 3192 0.318E+00 0.812E+01
DAV: 6 -0.847898782664E+03 0.10802E+03 -0.47067E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847438300731E+03 0.46048E+00 -0.14410E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847104324561E+03 0.33398E+00 -0.95773E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.847058873945E+03 0.45451E-01 -0.40841E-01 3192 0.152E+00 0.856E-01
DAV: 10 -0.847066077854E+03 -0.72039E-02 -0.72897E-02 3102 0.606E-01 0.595E-01
DAV: 11 -0.847066249759E+03 -0.17190E-03 -0.66661E-03 3120 0.208E-01 0.340E-01
DAV: 12 -0.847067920814E+03 -0.16711E-02 -0.70216E-03 3048 0.241E-01 0.118E-01
DAV: 13 -0.847071471524E+03 -0.35507E-02 -0.44168E-03 3246 0.211E-01 0.135E-01
DAV: 14 -0.847075619146E+03 -0.41476E-02 -0.29151E-03 3111 0.142E-01 0.946E-02
DAV: 15 -0.847080328542E+03 -0.47094E-02 -0.11495E-03 3129 0.828E-02 0.344E-02
DAV: 16 -0.847082729859E+03 -0.24013E-02 -0.42835E-04 3111 0.484E-02 0.373E-02
DAV: 17 -0.847083805041E+03 -0.10752E-02 -0.21609E-04 3093 0.361E-02 0.255E-02
DAV: 18 -0.847084490770E+03 -0.68573E-03 -0.30638E-05 2454 0.193E-02 0.136E-02
DAV: 19 -0.847085061461E+03 -0.57069E-03 -0.40408E-05 2688 0.214E-02 0.701E-03
DAV: 20 -0.847085166778E+03 -0.10532E-03 -0.30293E-05 2652 0.140E-02 0.640E-03
DAV: 21 -0.847085205011E+03 -0.38233E-04 -0.32598E-06 1995 0.433E-03 0.566E-03
DAV: 22 -0.847085225838E+03 -0.20827E-04 -0.19786E-06 1995 0.332E-03 0.264E-03
DAV: 23 -0.847085234757E+03 -0.89189E-05 -0.16260E-06 1986 0.315E-03
1 F= -.84708523E+03 E0= -.84708910E+03 d E =0.115958E-01