iterations/neb0_image05_iter60_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 0.422725926441E+04 0.42273E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428391291252E+03 -0.46557E+04 -0.45601E+04 3360 0.329E+02
DAV: 3 -0.942397979422E+03 -0.51401E+03 -0.51174E+03 3120 0.117E+02
DAV: 4 -0.954717276890E+03 -0.12319E+02 -0.12272E+02 3192 0.196E+01
DAV: 5 -0.955122540626E+03 -0.40526E+00 -0.40473E+00 3192 0.321E+00 0.811E+01
DAV: 6 -0.847047154189E+03 0.10808E+03 -0.46985E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.846539266189E+03 0.50789E+00 -0.14716E+01 3543 0.618E+00 0.146E+01
DAV: 8 -0.846201260316E+03 0.33801E+00 -0.11845E+00 3381 0.291E+00 0.618E+00
DAV: 9 -0.846071228410E+03 0.13003E+00 -0.69029E-01 3714 0.249E+00 0.185E+00
DAV: 10 -0.846060297507E+03 0.10931E-01 -0.35475E-01 3408 0.178E+00 0.210E+00
DAV: 11 -0.846026562734E+03 0.33735E-01 -0.13766E-01 3741 0.101E+00 0.115E+00
DAV: 12 -0.846016111176E+03 0.10452E-01 -0.36232E-02 3129 0.484E-01 0.926E-01
DAV: 13 -0.846001303201E+03 0.14808E-01 -0.29254E-02 3507 0.452E-01 0.676E-01
DAV: 14 -0.846006856857E+03 -0.55537E-02 -0.11296E-01 3507 0.510E-01 0.170E+00
DAV: 15 -0.845998893389E+03 0.79635E-02 -0.39641E-02 3975 0.582E-01 0.110E+00
DAV: 16 -0.845992534417E+03 0.63590E-02 -0.54738E-02 3228 0.441E-01 0.580E-01
DAV: 17 -0.845991010195E+03 0.15242E-02 -0.12171E-02 3264 0.219E-01 0.490E-01
DAV: 18 -0.845989812545E+03 0.11977E-02 -0.41519E-03 3093 0.155E-01 0.352E-01
DAV: 19 -0.845990092317E+03 -0.27977E-03 -0.10866E-02 3696 0.181E-01 0.152E-01
DAV: 20 -0.845993452857E+03 -0.33605E-02 -0.26110E-03 3102 0.124E-01 0.255E-01
DAV: 21 -0.845996901077E+03 -0.34482E-02 -0.14418E-03 3066 0.116E-01 0.145E-01
DAV: 22 -0.845999246395E+03 -0.23453E-02 -0.10151E-03 3219 0.757E-02 0.920E-02
DAV: 23 -0.846000201748E+03 -0.95535E-03 -0.26406E-04 3147 0.338E-02 0.557E-02
DAV: 24 -0.846001028964E+03 -0.82722E-03 -0.11349E-04 3030 0.193E-02 0.578E-02
DAV: 25 -0.846001893127E+03 -0.86416E-03 -0.20961E-04 2652 0.379E-02 0.387E-02
DAV: 26 -0.846002311588E+03 -0.41846E-03 -0.67904E-05 2895 0.170E-02 0.324E-02
DAV: 27 -0.846002456958E+03 -0.14537E-03 -0.70023E-05 2499 0.163E-02 0.239E-02
DAV: 28 -0.846002600079E+03 -0.14312E-03 -0.24154E-05 2067 0.978E-03 0.739E-03
DAV: 29 -0.846002646392E+03 -0.46312E-04 -0.12062E-05 2076 0.792E-03 0.621E-03
DAV: 30 -0.846002681947E+03 -0.35555E-04 -0.37598E-06 1968 0.425E-03 0.636E-03
DAV: 31 -0.846002697608E+03 -0.15661E-04 -0.17721E-06 1995 0.309E-03 0.340E-03
DAV: 32 -0.846002705365E+03 -0.77570E-05 -0.16008E-06 1959 0.334E-03
1 F= -.84600271E+03 E0= -.84604921E+03 d E =0.139524E+00