iterations/neb0_image09_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 0.422401437786E+04 0.42240E+04 -0.23877E+05 2901 0.117E+03
DAV: 2 -0.430373856694E+03 -0.46544E+04 -0.45559E+04 3366 0.329E+02
DAV: 3 -0.943033287551E+03 -0.51266E+03 -0.51050E+03 3120 0.117E+02
DAV: 4 -0.955258397391E+03 -0.12225E+02 -0.12180E+02 3183 0.195E+01
DAV: 5 -0.955660843475E+03 -0.40245E+00 -0.40191E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847645462008E+03 0.10802E+03 -0.47168E+02 3057 0.348E+01 0.376E+01
DAV: 7 -0.847086653934E+03 0.55881E+00 -0.14667E+01 3516 0.624E+00 0.148E+01
DAV: 8 -0.846739407935E+03 0.34725E+00 -0.16522E+00 3228 0.352E+00 0.606E+00
DAV: 9 -0.846640156922E+03 0.99251E-01 -0.66267E-01 3201 0.194E+00 0.129E+00
DAV: 10 -0.846610998445E+03 0.29158E-01 -0.13760E-01 3300 0.118E+00 0.105E+00
DAV: 11 -0.846607731189E+03 0.32673E-02 -0.91590E-02 3714 0.893E-01 0.120E+00
DAV: 12 -0.846603180130E+03 0.45511E-02 -0.14589E-01 3813 0.774E-01 0.747E-01
DAV: 13 -0.846587902491E+03 0.15278E-01 -0.10511E-01 3246 0.752E-01 0.582E-01
DAV: 14 -0.846584194665E+03 0.37078E-02 -0.21118E-02 3489 0.321E-01 0.277E-01
DAV: 15 -0.846583989614E+03 0.20505E-03 -0.12218E-02 3165 0.316E-01 0.436E-01
DAV: 16 -0.846581648448E+03 0.23412E-02 -0.99917E-03 3210 0.249E-01 0.192E-01
DAV: 17 -0.846582901827E+03 -0.12534E-02 -0.40097E-03 3093 0.144E-01 0.186E-01
DAV: 18 -0.846584634627E+03 -0.17328E-02 -0.23588E-03 3129 0.138E-01 0.986E-02
DAV: 19 -0.846588810183E+03 -0.41756E-02 -0.24795E-03 3093 0.140E-01 0.183E-01
DAV: 20 -0.846590590391E+03 -0.17802E-02 -0.15495E-03 3228 0.102E-01 0.674E-02
DAV: 21 -0.846592178181E+03 -0.15878E-02 -0.42210E-04 3084 0.426E-02 0.538E-02
DAV: 22 -0.846593758644E+03 -0.15805E-02 -0.21427E-04 3039 0.326E-02 0.295E-02
DAV: 23 -0.846594409741E+03 -0.65110E-03 -0.89147E-05 2922 0.231E-02 0.221E-02
DAV: 24 -0.846594898471E+03 -0.48873E-03 -0.50295E-05 2553 0.164E-02 0.152E-02
DAV: 25 -0.846595154774E+03 -0.25630E-03 -0.16101E-05 1986 0.122E-02 0.898E-03
DAV: 26 -0.846595268619E+03 -0.11385E-03 -0.14096E-05 2004 0.919E-03 0.533E-03
DAV: 27 -0.846595332931E+03 -0.64312E-04 -0.47559E-06 1959 0.549E-03 0.622E-03
DAV: 28 -0.846595375976E+03 -0.43045E-04 -0.38004E-06 1968 0.506E-03 0.233E-03
DAV: 29 -0.846595390345E+03 -0.14369E-04 -0.19572E-06 1986 0.364E-03 0.145E-03
DAV: 30 -0.846595395365E+03 -0.50196E-05 -0.10483E-06 1977 0.259E-03
1 F= -.84659540E+03 E0= -.84664585E+03 d E =0.151373E+00