iterations/neb0_image09_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 0.423707216233E+04 0.42371E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.427820932833E+03 -0.46649E+04 -0.45650E+04 3366 0.329E+02
DAV: 3 -0.942978691393E+03 -0.51516E+03 -0.51299E+03 3120 0.118E+02
DAV: 4 -0.955272694937E+03 -0.12294E+02 -0.12249E+02 3183 0.196E+01
DAV: 5 -0.955676661594E+03 -0.40397E+00 -0.40343E+00 3192 0.321E+00 0.813E+01
DAV: 6 -0.847638871137E+03 0.10804E+03 -0.47165E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847073592757E+03 0.56528E+00 -0.14670E+01 3507 0.625E+00 0.148E+01
DAV: 8 -0.846729881296E+03 0.34371E+00 -0.17651E+00 3237 0.357E+00 0.606E+00
DAV: 9 -0.846641586238E+03 0.88295E-01 -0.67984E-01 3201 0.200E+00 0.151E+00
DAV: 10 -0.846636587713E+03 0.49985E-02 -0.16925E-01 3615 0.126E+00 0.129E+00
DAV: 11 -0.846596524071E+03 0.40064E-01 -0.40244E-02 3489 0.777E-01 0.823E-01
DAV: 12 -0.846592053750E+03 0.44703E-02 -0.12760E-01 3858 0.825E-01 0.105E+00
DAV: 13 -0.846590462624E+03 0.15911E-02 -0.10575E-01 3678 0.691E-01 0.762E-01
DAV: 14 -0.846576175185E+03 0.14287E-01 -0.64478E-02 3129 0.590E-01 0.470E-01
DAV: 15 -0.846574021620E+03 0.21536E-02 -0.19649E-02 3534 0.265E-01 0.264E-01
DAV: 16 -0.846574739772E+03 -0.71815E-03 -0.11979E-02 3237 0.310E-01 0.480E-01
DAV: 17 -0.846572174155E+03 0.25656E-02 -0.96068E-03 3228 0.238E-01 0.139E-01
DAV: 18 -0.846574325619E+03 -0.21515E-02 -0.40204E-03 3120 0.143E-01 0.158E-01
DAV: 19 -0.846576153160E+03 -0.18275E-02 -0.21008E-03 3543 0.162E-01 0.100E-01
DAV: 20 -0.846579708402E+03 -0.35552E-02 -0.17490E-03 3075 0.102E-01 0.122E-01
DAV: 21 -0.846581609122E+03 -0.19007E-02 -0.59752E-04 3228 0.739E-02 0.536E-02
DAV: 22 -0.846583268082E+03 -0.16590E-02 -0.40053E-04 3084 0.425E-02 0.398E-02
DAV: 23 -0.846584532455E+03 -0.12644E-02 -0.10956E-04 3084 0.268E-02 0.217E-02
DAV: 24 -0.846585158476E+03 -0.62602E-03 -0.63861E-05 2724 0.225E-02 0.128E-02
DAV: 25 -0.846585497294E+03 -0.33882E-03 -0.23990E-05 2058 0.169E-02 0.116E-02
DAV: 26 -0.846585708832E+03 -0.21154E-03 -0.14828E-05 2031 0.106E-02 0.617E-03
DAV: 27 -0.846585751432E+03 -0.42600E-04 -0.67855E-06 1995 0.604E-03 0.523E-03
DAV: 28 -0.846585766790E+03 -0.15358E-04 -0.21261E-06 2013 0.285E-03 0.453E-03
DAV: 29 -0.846585797647E+03 -0.30856E-04 -0.21792E-06 1950 0.327E-03 0.315E-03
DAV: 30 -0.846585804351E+03 -0.67048E-05 -0.10465E-06 1995 0.242E-03
1 F= -.84658580E+03 E0= -.84663541E+03 d E =0.148803E+00