iterations/neb0_image07_iter51_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 0.423781798577E+04 0.42378E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.427044554479E+03 -0.46649E+04 -0.45672E+04 3351 0.329E+02
DAV: 3 -0.942667501077E+03 -0.51562E+03 -0.51337E+03 3120 0.118E+02
DAV: 4 -0.955006319140E+03 -0.12339E+02 -0.12292E+02 3183 0.196E+01
DAV: 5 -0.955411487481E+03 -0.40517E+00 -0.40461E+00 3183 0.321E+00 0.812E+01
DAV: 6 -0.847334995591E+03 0.10808E+03 -0.47071E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846832560683E+03 0.50243E+00 -0.14820E+01 3525 0.633E+00 0.147E+01
DAV: 8 -0.846482041185E+03 0.35052E+00 -0.11383E+00 3156 0.254E+00 0.588E+00
DAV: 9 -0.846408026183E+03 0.74015E-01 -0.50252E-01 3174 0.165E+00 0.985E-01
DAV: 10 -0.846389047863E+03 0.18978E-01 -0.67945E-02 3219 0.722E-01 0.810E-01
DAV: 11 -0.846367141696E+03 0.21906E-01 -0.17424E-02 3345 0.526E-01 0.670E-01
DAV: 12 -0.846362438775E+03 0.47029E-02 -0.78846E-02 3957 0.597E-01 0.947E-01
DAV: 13 -0.846354515603E+03 0.79232E-02 -0.36488E-02 3363 0.310E-01 0.554E-01
DAV: 14 -0.846356500745E+03 -0.19851E-02 -0.46153E-02 3444 0.501E-01 0.896E-01
DAV: 15 -0.846346349834E+03 0.10151E-01 -0.13760E-02 3219 0.309E-01 0.600E-01
DAV: 16 -0.846345087825E+03 0.12620E-02 -0.66071E-03 3219 0.219E-01 0.382E-01
DAV: 17 -0.846344844244E+03 0.24358E-03 -0.98557E-03 3030 0.215E-01 0.219E-01
DAV: 18 -0.846347140886E+03 -0.22966E-02 -0.39361E-03 3246 0.200E-01 0.133E-01
DAV: 19 -0.846348997334E+03 -0.18564E-02 -0.24407E-03 3147 0.130E-01 0.108E-01
DAV: 20 -0.846350734928E+03 -0.17376E-02 -0.81119E-04 3084 0.646E-02 0.762E-02
DAV: 21 -0.846353039839E+03 -0.23049E-02 -0.63569E-04 3093 0.506E-02 0.728E-02
DAV: 22 -0.846354866894E+03 -0.18271E-02 -0.25171E-04 3120 0.373E-02 0.373E-02
DAV: 23 -0.846355847561E+03 -0.98067E-03 -0.15425E-04 3102 0.313E-02 0.215E-02
DAV: 24 -0.846356526952E+03 -0.67939E-03 -0.56799E-05 3021 0.189E-02 0.156E-02
DAV: 25 -0.846356849327E+03 -0.32238E-03 -0.16242E-05 2031 0.157E-02 0.993E-03
DAV: 26 -0.846357043102E+03 -0.19378E-03 -0.36756E-05 2589 0.163E-02 0.822E-03
DAV: 27 -0.846357106214E+03 -0.63111E-04 -0.75004E-06 1995 0.709E-03 0.617E-03
DAV: 28 -0.846357130742E+03 -0.24528E-04 -0.35260E-06 1977 0.401E-03 0.305E-03
DAV: 29 -0.846357145968E+03 -0.15227E-04 -0.14678E-06 1995 0.265E-03 0.270E-03
DAV: 30 -0.846357157409E+03 -0.11441E-04 -0.11766E-06 1941 0.367E-03 0.274E-03
DAV: 31 -0.846357159088E+03 -0.16786E-05 -0.10974E-06 2013 0.218E-03
1 F= -.84635716E+03 E0= -.84640496E+03 d E =0.143402E+00