./iterations/neb0_image02_iter50_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 0.423311204734E+04 0.42331E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430487334295E+03 -0.46636E+04 -0.45624E+04 3366 0.329E+02
DAV: 3 -0.943320923316E+03 -0.51283E+03 -0.51063E+03 3120 0.117E+02
DAV: 4 -0.955518909213E+03 -0.12198E+02 -0.12153E+02 3183 0.195E+01
DAV: 5 -0.955919473650E+03 -0.40056E+00 -0.40002E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847894559316E+03 0.10802E+03 -0.47069E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847433459599E+03 0.46110E+00 -0.14404E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847100566730E+03 0.33289E+00 -0.95744E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.847055785816E+03 0.44781E-01 -0.40773E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847063011639E+03 -0.72258E-02 -0.72474E-02 3102 0.604E-01 0.593E-01
DAV: 11 -0.847063224498E+03 -0.21286E-03 -0.66614E-03 3120 0.208E-01 0.338E-01
DAV: 12 -0.847064953905E+03 -0.17294E-02 -0.69770E-03 3048 0.240E-01 0.118E-01
DAV: 13 -0.847068521345E+03 -0.35674E-02 -0.43570E-03 3246 0.209E-01 0.135E-01
DAV: 14 -0.847072643499E+03 -0.41222E-02 -0.28742E-03 3102 0.141E-01 0.942E-02
DAV: 15 -0.847077320584E+03 -0.46771E-02 -0.11320E-03 3129 0.827E-02 0.340E-02
DAV: 16 -0.847079734590E+03 -0.24140E-02 -0.43335E-04 3111 0.483E-02 0.369E-02
DAV: 17 -0.847080816576E+03 -0.10820E-02 -0.20754E-04 3084 0.356E-02 0.251E-02
DAV: 18 -0.847081498104E+03 -0.68153E-03 -0.29780E-05 2418 0.191E-02 0.136E-02
DAV: 19 -0.847082058248E+03 -0.56014E-03 -0.40085E-05 2679 0.214E-02 0.695E-03
DAV: 20 -0.847082162262E+03 -0.10401E-03 -0.30355E-05 2643 0.140E-02 0.650E-03
DAV: 21 -0.847082200872E+03 -0.38610E-04 -0.33313E-06 1995 0.445E-03 0.573E-03
DAV: 22 -0.847082221279E+03 -0.20407E-04 -0.20698E-06 1995 0.340E-03 0.266E-03
DAV: 23 -0.847082229664E+03 -0.83853E-05 -0.16568E-06 1986 0.311E-03
1 F= -.84708223E+03 E0= -.84708609E+03 d E =0.115958E-01