iterations/neb0_image01_iter35_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 0.423115605060E+04 0.42312E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430741586680E+03 -0.46619E+04 -0.45588E+04 3360 0.329E+02
DAV: 3 -0.943470838535E+03 -0.51273E+03 -0.51052E+03 3120 0.117E+02
DAV: 4 -0.955688855418E+03 -0.12218E+02 -0.12173E+02 3192 0.195E+01
DAV: 5 -0.956084578855E+03 -0.39572E+00 -0.39519E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848017315825E+03 0.10807E+03 -0.47112E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847552599707E+03 0.46472E+00 -0.14386E+01 3543 0.605E+00 0.146E+01
DAV: 8 -0.847214949792E+03 0.33765E+00 -0.95989E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.847169096152E+03 0.45854E-01 -0.41338E-01 3219 0.152E+00 0.857E-01
DAV: 10 -0.847175557802E+03 -0.64616E-02 -0.70037E-02 3120 0.595E-01 0.593E-01
DAV: 11 -0.847175355555E+03 0.20225E-03 -0.64588E-03 3120 0.206E-01 0.334E-01
DAV: 12 -0.847176685609E+03 -0.13301E-02 -0.70041E-03 3066 0.246E-01 0.117E-01
DAV: 13 -0.847180061792E+03 -0.33762E-02 -0.44744E-03 3174 0.213E-01 0.134E-01
DAV: 14 -0.847184005600E+03 -0.39438E-02 -0.28198E-03 3120 0.137E-01 0.938E-02
DAV: 15 -0.847188960367E+03 -0.49548E-02 -0.13095E-03 3057 0.888E-02 0.390E-02
DAV: 16 -0.847191084166E+03 -0.21238E-02 -0.38381E-04 3138 0.487E-02 0.377E-02
DAV: 17 -0.847192108834E+03 -0.10247E-02 -0.23057E-04 3111 0.356E-02 0.266E-02
DAV: 18 -0.847192811184E+03 -0.70235E-03 -0.29509E-05 2454 0.194E-02 0.139E-02
DAV: 19 -0.847193392217E+03 -0.58103E-03 -0.42975E-05 2706 0.221E-02 0.752E-03
DAV: 20 -0.847193477679E+03 -0.85462E-04 -0.32035E-05 2715 0.138E-02 0.680E-03
DAV: 21 -0.847193513955E+03 -0.36276E-04 -0.30541E-06 1995 0.404E-03 0.576E-03
DAV: 22 -0.847193537053E+03 -0.23099E-04 -0.23038E-06 1995 0.349E-03 0.254E-03
DAV: 23 -0.847193546736E+03 -0.96832E-05 -0.15958E-06 1986 0.319E-03
1 F= -.84719355E+03 E0= -.84719741E+03 d E =0.115958E-01