./iterations/neb0_image03_iter46_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 0.423586427477E+04 0.42359E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430141143444E+03 -0.46660E+04 -0.45666E+04 3363 0.329E+02
DAV: 3 -0.943068286760E+03 -0.51293E+03 -0.51071E+03 3120 0.117E+02
DAV: 4 -0.955310258726E+03 -0.12242E+02 -0.12197E+02 3201 0.195E+01
DAV: 5 -0.955707007583E+03 -0.39675E+00 -0.39624E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847599667701E+03 0.10811E+03 -0.47061E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847135664561E+03 0.46400E+00 -0.14467E+01 3543 0.610E+00 0.146E+01
DAV: 8 -0.846801954346E+03 0.33371E+00 -0.96573E-01 3165 0.237E+00 0.594E+00
DAV: 9 -0.846756472988E+03 0.45481E-01 -0.40933E-01 3192 0.153E+00 0.856E-01
DAV: 10 -0.846763350965E+03 -0.68780E-02 -0.75484E-02 3120 0.617E-01 0.602E-01
DAV: 11 -0.846763288127E+03 0.62837E-04 -0.67434E-03 3129 0.208E-01 0.348E-01
DAV: 12 -0.846764623812E+03 -0.13357E-02 -0.70646E-03 3048 0.243E-01 0.120E-01
DAV: 13 -0.846768181363E+03 -0.35576E-02 -0.45197E-03 3255 0.215E-01 0.136E-01
DAV: 14 -0.846772513270E+03 -0.43319E-02 -0.30932E-03 3075 0.147E-01 0.964E-02
DAV: 15 -0.846777138878E+03 -0.46256E-02 -0.11184E-03 3183 0.827E-02 0.343E-02
DAV: 16 -0.846779713415E+03 -0.25745E-02 -0.45475E-04 3084 0.500E-02 0.380E-02
DAV: 17 -0.846780794676E+03 -0.10813E-02 -0.23497E-04 3138 0.385E-02 0.262E-02
DAV: 18 -0.846781453821E+03 -0.65915E-03 -0.32043E-05 2526 0.196E-02 0.144E-02
DAV: 19 -0.846782054773E+03 -0.60095E-03 -0.41291E-05 2688 0.223E-02 0.714E-03
DAV: 20 -0.846782167663E+03 -0.11289E-03 -0.33530E-05 2715 0.147E-02 0.669E-03
DAV: 21 -0.846782210624E+03 -0.42961E-04 -0.33468E-06 2004 0.460E-03 0.585E-03
DAV: 22 -0.846782233189E+03 -0.22565E-04 -0.22162E-06 1986 0.342E-03 0.266E-03
DAV: 23 -0.846782243035E+03 -0.98461E-05 -0.15905E-06 1986 0.311E-03
1 F= -.84678224E+03 E0= -.84678611E+03 d E =0.115959E-01