iterations/neb0_image01_iter77_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 0.423264028019E+04 0.42326E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430607693441E+03 -0.46632E+04 -0.45604E+04 3366 0.329E+02
DAV: 3 -0.943528599715E+03 -0.51292E+03 -0.51070E+03 3120 0.117E+02
DAV: 4 -0.955728275161E+03 -0.12200E+02 -0.12155E+02 3183 0.195E+01
DAV: 5 -0.956128786759E+03 -0.40051E+00 -0.39997E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.848063804212E+03 0.10806E+03 -0.47086E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847594912843E+03 0.46889E+00 -0.14405E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847256196369E+03 0.33872E+00 -0.95762E-01 3138 0.236E+00 0.593E+00
DAV: 9 -0.847208972472E+03 0.47224E-01 -0.41141E-01 3192 0.150E+00 0.857E-01
DAV: 10 -0.847215311166E+03 -0.63387E-02 -0.70393E-02 3147 0.594E-01 0.587E-01
DAV: 11 -0.847215115925E+03 0.19524E-03 -0.64608E-03 3120 0.207E-01 0.331E-01
DAV: 12 -0.847216583781E+03 -0.14679E-02 -0.71023E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847219990798E+03 -0.34070E-02 -0.43646E-03 3201 0.209E-01 0.135E-01
DAV: 14 -0.847224020097E+03 -0.40293E-02 -0.28072E-03 3111 0.138E-01 0.940E-02
DAV: 15 -0.847228977125E+03 -0.49570E-02 -0.12340E-03 3048 0.873E-02 0.361E-02
DAV: 16 -0.847231197240E+03 -0.22201E-02 -0.40824E-04 3138 0.478E-02 0.368E-02
DAV: 17 -0.847232247084E+03 -0.10498E-02 -0.19044E-04 3084 0.333E-02 0.248E-02
DAV: 18 -0.847232979651E+03 -0.73257E-03 -0.27254E-05 2337 0.182E-02 0.135E-02
DAV: 19 -0.847233536765E+03 -0.55711E-03 -0.40374E-05 2688 0.209E-02 0.735E-03
DAV: 20 -0.847233632779E+03 -0.96014E-04 -0.33084E-05 2715 0.146E-02 0.694E-03
DAV: 21 -0.847233665266E+03 -0.32487E-04 -0.34378E-06 2004 0.430E-03 0.599E-03
DAV: 22 -0.847233684852E+03 -0.19586E-04 -0.20362E-06 1995 0.332E-03 0.283E-03
DAV: 23 -0.847233693482E+03 -0.86302E-05 -0.16411E-06 1977 0.307E-03
1 F= -.84723369E+03 E0= -.84723756E+03 d E =0.115958E-01