iterations/neb0_image02_iter20_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 0.423006730541E+04 0.42301E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.431971152844E+03 -0.46620E+04 -0.45620E+04 3375 0.329E+02
DAV: 3 -0.943161915307E+03 -0.51119E+03 -0.50901E+03 3120 0.117E+02
DAV: 4 -0.955320783280E+03 -0.12159E+02 -0.12114E+02 3183 0.195E+01
DAV: 5 -0.955720216044E+03 -0.39943E+00 -0.39889E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847671775684E+03 0.10805E+03 -0.47114E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847210503008E+03 0.46127E+00 -0.14337E+01 3552 0.608E+00 0.146E+01
DAV: 8 -0.846878750641E+03 0.33175E+00 -0.95709E-01 3165 0.238E+00 0.594E+00
DAV: 9 -0.846837064033E+03 0.41687E-01 -0.41255E-01 3192 0.152E+00 0.858E-01
DAV: 10 -0.846844177922E+03 -0.71139E-02 -0.72208E-02 3120 0.606E-01 0.594E-01
DAV: 11 -0.846844209092E+03 -0.31170E-04 -0.65541E-03 3120 0.209E-01 0.337E-01
DAV: 12 -0.846845563175E+03 -0.13541E-02 -0.67387E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.846848861014E+03 -0.32978E-02 -0.42672E-03 3228 0.212E-01 0.133E-01
DAV: 14 -0.846852771078E+03 -0.39101E-02 -0.28880E-03 3102 0.141E-01 0.926E-02
DAV: 15 -0.846857469764E+03 -0.46987E-02 -0.12280E-03 3084 0.894E-02 0.373E-02
DAV: 16 -0.846859610333E+03 -0.21406E-02 -0.39060E-04 3111 0.487E-02 0.367E-02
DAV: 17 -0.846860657193E+03 -0.10469E-02 -0.22601E-04 3111 0.356E-02 0.258E-02
DAV: 18 -0.846861342043E+03 -0.68485E-03 -0.28421E-05 2427 0.192E-02 0.138E-02
DAV: 19 -0.846861904619E+03 -0.56258E-03 -0.43310E-05 2733 0.220E-02 0.708E-03
DAV: 20 -0.846861993126E+03 -0.88507E-04 -0.30417E-05 2625 0.136E-02 0.680E-03
DAV: 21 -0.846862032134E+03 -0.39008E-04 -0.32213E-06 1986 0.429E-03 0.581E-03
DAV: 22 -0.846862055220E+03 -0.23087E-04 -0.23150E-06 1986 0.363E-03 0.261E-03
DAV: 23 -0.846862064360E+03 -0.91396E-05 -0.17333E-06 1986 0.338E-03
1 F= -.84686206E+03 E0= -.84686593E+03 d E =0.115958E-01