iterations/neb0_image07_iter6_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 0.422665288853E+04 0.42267E+04 -0.23848E+05 2892 0.117E+03
DAV: 2 -0.423563664029E+03 -0.46502E+04 -0.45510E+04 3366 0.329E+02
DAV: 3 -0.939522979436E+03 -0.51596E+03 -0.51364E+03 3120 0.118E+02
DAV: 4 -0.951983099184E+03 -0.12460E+02 -0.12414E+02 3210 0.197E+01
DAV: 5 -0.952382581360E+03 -0.39948E+00 -0.39897E+00 3183 0.319E+00 0.811E+01
DAV: 6 -0.844657940954E+03 0.10772E+03 -0.47075E+02 3039 0.347E+01 0.376E+01
DAV: 7 -0.844150737048E+03 0.50720E+00 -0.14380E+01 3498 0.618E+00 0.146E+01
DAV: 8 -0.843804701451E+03 0.34604E+00 -0.94186E-01 3174 0.232E+00 0.602E+00
DAV: 9 -0.843753664762E+03 0.51037E-01 -0.40341E-01 3183 0.149E+00 0.869E-01
DAV: 10 -0.843750711927E+03 0.29528E-02 -0.65599E-02 3111 0.557E-01 0.607E-01
DAV: 11 -0.843746175706E+03 0.45362E-02 -0.76621E-03 3120 0.230E-01 0.314E-01
DAV: 12 -0.843742385607E+03 0.37901E-02 -0.54054E-03 3147 0.242E-01 0.119E-01
DAV: 13 -0.843742823020E+03 -0.43741E-03 -0.47135E-03 3048 0.225E-01 0.136E-01
DAV: 14 -0.843746218345E+03 -0.33953E-02 -0.27141E-03 3066 0.137E-01 0.898E-02
DAV: 15 -0.843749429417E+03 -0.32111E-02 -0.50874E-04 3066 0.604E-02 0.428E-02
DAV: 16 -0.843753155157E+03 -0.37257E-02 -0.80056E-04 3084 0.698E-02 0.369E-02
DAV: 17 -0.843754363154E+03 -0.12080E-02 -0.24678E-04 3120 0.353E-02 0.255E-02
DAV: 18 -0.843755083638E+03 -0.72048E-03 -0.40408E-05 2805 0.165E-02 0.157E-02
DAV: 19 -0.843755726529E+03 -0.64289E-03 -0.31792E-05 2562 0.170E-02 0.786E-03
DAV: 20 -0.843755925327E+03 -0.19880E-03 -0.21489E-05 2229 0.140E-02 0.500E-03
DAV: 21 -0.843755983509E+03 -0.58182E-04 -0.96894E-06 1995 0.795E-03 0.497E-03
DAV: 22 -0.843756013359E+03 -0.29850E-04 -0.31454E-06 1977 0.405E-03 0.343E-03
DAV: 23 -0.843756022706E+03 -0.93469E-05 -0.19186E-06 1995 0.300E-03
1 F= -.84375602E+03 E0= -.84375989E+03 d E =0.115958E-01