iterations/neb0_image02_iter82_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 0.423483613731E+04 0.42348E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430295198908E+03 -0.46651E+04 -0.45633E+04 3357 0.329E+02
DAV: 3 -0.943362565233E+03 -0.51307E+03 -0.51085E+03 3120 0.117E+02
DAV: 4 -0.955576073538E+03 -0.12214E+02 -0.12168E+02 3183 0.195E+01
DAV: 5 -0.955976893207E+03 -0.40082E+00 -0.40027E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847981565920E+03 0.10800E+03 -0.47040E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847513850115E+03 0.46772E+00 -0.14408E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847176542054E+03 0.33731E+00 -0.96301E-01 3156 0.236E+00 0.592E+00
DAV: 9 -0.847129507739E+03 0.47034E-01 -0.40758E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847136031966E+03 -0.65242E-02 -0.71960E-02 3093 0.600E-01 0.595E-01
DAV: 11 -0.847135980689E+03 0.51278E-04 -0.66377E-03 3129 0.208E-01 0.337E-01
DAV: 12 -0.847137518132E+03 -0.15374E-02 -0.70389E-03 3039 0.241E-01 0.118E-01
DAV: 13 -0.847141161429E+03 -0.36433E-02 -0.44506E-03 3201 0.210E-01 0.136E-01
DAV: 14 -0.847145402790E+03 -0.42414E-02 -0.28944E-03 3111 0.140E-01 0.940E-02
DAV: 15 -0.847150300020E+03 -0.48972E-02 -0.12120E-03 3102 0.853E-02 0.353E-02
DAV: 16 -0.847152589029E+03 -0.22890E-02 -0.40721E-04 3129 0.477E-02 0.370E-02
DAV: 17 -0.847153650371E+03 -0.10613E-02 -0.20006E-04 3084 0.344E-02 0.253E-02
DAV: 18 -0.847154393697E+03 -0.74333E-03 -0.29926E-05 2418 0.191E-02 0.133E-02
DAV: 19 -0.847154939480E+03 -0.54578E-03 -0.38577E-05 2697 0.208E-02 0.709E-03
DAV: 20 -0.847155047843E+03 -0.10836E-03 -0.31566E-05 2670 0.146E-02 0.670E-03
DAV: 21 -0.847155081958E+03 -0.34115E-04 -0.35635E-06 2004 0.438E-03 0.588E-03
DAV: 22 -0.847155101314E+03 -0.19355E-04 -0.19558E-06 1995 0.323E-03 0.274E-03
DAV: 23 -0.847155110300E+03 -0.89864E-05 -0.15487E-06 1995 0.308E-03
1 F= -.84715511E+03 E0= -.84715898E+03 d E =0.115958E-01