./iterations/neb0_image01_iter66_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 0.423197022287E+04 0.42320E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430597232148E+03 -0.46626E+04 -0.45596E+04 3360 0.329E+02
DAV: 3 -0.943473920014E+03 -0.51288E+03 -0.51066E+03 3120 0.117E+02
DAV: 4 -0.955694168391E+03 -0.12220E+02 -0.12175E+02 3192 0.195E+01
DAV: 5 -0.956089278975E+03 -0.39511E+00 -0.39457E+00 3192 0.318E+00 0.813E+01
DAV: 6 -0.848052540263E+03 0.10804E+03 -0.47089E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847587704400E+03 0.46484E+00 -0.14392E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847249761142E+03 0.33794E+00 -0.96106E-01 3156 0.237E+00 0.592E+00
DAV: 9 -0.847203116137E+03 0.46645E-01 -0.41150E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847209527031E+03 -0.64109E-02 -0.70290E-02 3129 0.594E-01 0.591E-01
DAV: 11 -0.847209337499E+03 0.18953E-03 -0.64430E-03 3120 0.207E-01 0.332E-01
DAV: 12 -0.847210785905E+03 -0.14484E-02 -0.70438E-03 3048 0.245E-01 0.117E-01
DAV: 13 -0.847214220602E+03 -0.34347E-02 -0.44365E-03 3192 0.211E-01 0.135E-01
DAV: 14 -0.847218214522E+03 -0.39939E-02 -0.27804E-03 3129 0.136E-01 0.939E-02
DAV: 15 -0.847223202277E+03 -0.49878E-02 -0.12682E-03 3048 0.874E-02 0.375E-02
DAV: 16 -0.847225351973E+03 -0.21497E-02 -0.39401E-04 3147 0.478E-02 0.372E-02
DAV: 17 -0.847226380616E+03 -0.10286E-02 -0.20509E-04 3093 0.340E-02 0.256E-02
DAV: 18 -0.847227110617E+03 -0.73000E-03 -0.28081E-05 2373 0.188E-02 0.136E-02
DAV: 19 -0.847227677368E+03 -0.56675E-03 -0.42603E-05 2724 0.215E-02 0.743E-03
DAV: 20 -0.847227768256E+03 -0.90888E-04 -0.32132E-05 2679 0.142E-02 0.682E-03
DAV: 21 -0.847227801873E+03 -0.33616E-04 -0.32836E-06 1995 0.418E-03 0.586E-03
DAV: 22 -0.847227822683E+03 -0.20810E-04 -0.20751E-06 1995 0.337E-03 0.271E-03
DAV: 23 -0.847227831844E+03 -0.91607E-05 -0.16159E-06 1977 0.315E-03
1 F= -.84722783E+03 E0= -.84723170E+03 d E =0.115958E-01