iterations/neb0_image03_iter68_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 0.423651752373E+04 0.42365E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431312234219E+03 -0.46678E+04 -0.45683E+04 3372 0.329E+02
DAV: 3 -0.943210785501E+03 -0.51190E+03 -0.50971E+03 3120 0.117E+02
DAV: 4 -0.955374942885E+03 -0.12164E+02 -0.12120E+02 3192 0.195E+01
DAV: 5 -0.955767727712E+03 -0.39278E+00 -0.39225E+00 3192 0.317E+00 0.813E+01
DAV: 6 -0.847756314996E+03 0.10801E+03 -0.47028E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847293963374E+03 0.46235E+00 -0.14475E+01 3543 0.610E+00 0.146E+01
DAV: 8 -0.846958563124E+03 0.33540E+00 -0.96813E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846911730140E+03 0.46833E-01 -0.40844E-01 3183 0.152E+00 0.855E-01
DAV: 10 -0.846918787701E+03 -0.70576E-02 -0.74721E-02 3138 0.613E-01 0.602E-01
DAV: 11 -0.846918876335E+03 -0.88634E-04 -0.67680E-03 3120 0.208E-01 0.345E-01
DAV: 12 -0.846920490141E+03 -0.16138E-02 -0.69742E-03 3084 0.242E-01 0.119E-01
DAV: 13 -0.846924290691E+03 -0.38005E-02 -0.45877E-03 3255 0.215E-01 0.136E-01
DAV: 14 -0.846928733183E+03 -0.44425E-02 -0.29972E-03 3084 0.143E-01 0.948E-02
DAV: 15 -0.846933400527E+03 -0.46673E-02 -0.11135E-03 3174 0.802E-02 0.340E-02
DAV: 16 -0.846935930136E+03 -0.25296E-02 -0.44223E-04 3102 0.491E-02 0.377E-02
DAV: 17 -0.846937006900E+03 -0.10768E-02 -0.22927E-04 3120 0.377E-02 0.261E-02
DAV: 18 -0.846937691624E+03 -0.68472E-03 -0.32619E-05 2526 0.197E-02 0.141E-02
DAV: 19 -0.846938275695E+03 -0.58407E-03 -0.41347E-05 2715 0.219E-02 0.696E-03
DAV: 20 -0.846938394344E+03 -0.11865E-03 -0.31690E-05 2679 0.147E-02 0.667E-03
DAV: 21 -0.846938433825E+03 -0.39481E-04 -0.36365E-06 2004 0.457E-03 0.590E-03
DAV: 22 -0.846938454006E+03 -0.20181E-04 -0.20450E-06 1986 0.321E-03 0.280E-03
DAV: 23 -0.846938463636E+03 -0.96301E-05 -0.16530E-06 1995 0.309E-03
1 F= -.84693846E+03 E0= -.84694233E+03 d E =0.115959E-01