iterations/neb0_image04_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 0.423795801302E+04 0.42380E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.428625230039E+03 -0.46666E+04 -0.45704E+04 3357 0.329E+02
DAV: 3 -0.942741468373E+03 -0.51412E+03 -0.51187E+03 3120 0.117E+02
DAV: 4 -0.955058946560E+03 -0.12317E+02 -0.12271E+02 3183 0.196E+01
DAV: 5 -0.955464373681E+03 -0.40543E+00 -0.40486E+00 3192 0.321E+00 0.813E+01
DAV: 6 -0.847276388415E+03 0.10819E+03 -0.47068E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846810839686E+03 0.46555E+00 -0.14474E+01 3543 0.611E+00 0.146E+01
DAV: 8 -0.846480148588E+03 0.33069E+00 -0.96672E-01 3165 0.237E+00 0.595E+00
DAV: 9 -0.846434184935E+03 0.45964E-01 -0.40858E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.846440075249E+03 -0.58903E-02 -0.74382E-02 3120 0.612E-01 0.601E-01
DAV: 11 -0.846439422387E+03 0.65286E-03 -0.65378E-03 3120 0.208E-01 0.348E-01
DAV: 12 -0.846439948425E+03 -0.52604E-03 -0.72560E-03 3066 0.246E-01 0.121E-01
DAV: 13 -0.846443007722E+03 -0.30593E-02 -0.44060E-03 3237 0.213E-01 0.138E-01
DAV: 14 -0.846447118838E+03 -0.41111E-02 -0.31330E-03 3075 0.149E-01 0.976E-02
DAV: 15 -0.846451748136E+03 -0.46293E-02 -0.11361E-03 3129 0.885E-02 0.346E-02
DAV: 16 -0.846454335467E+03 -0.25873E-02 -0.47907E-04 3084 0.526E-02 0.377E-02
DAV: 17 -0.846455436586E+03 -0.11011E-02 -0.23293E-04 3156 0.384E-02 0.260E-02
DAV: 18 -0.846456087600E+03 -0.65101E-03 -0.31326E-05 2454 0.192E-02 0.139E-02
DAV: 19 -0.846456705940E+03 -0.61834E-03 -0.42126E-05 2688 0.221E-02 0.717E-03
DAV: 20 -0.846456811765E+03 -0.10583E-03 -0.32118E-05 2706 0.141E-02 0.635E-03
DAV: 21 -0.846456859059E+03 -0.47294E-04 -0.32975E-06 1986 0.457E-03 0.556E-03
DAV: 22 -0.846456883685E+03 -0.24626E-04 -0.21849E-06 1995 0.336E-03 0.254E-03
DAV: 23 -0.846456892997E+03 -0.93122E-05 -0.15778E-06 1977 0.303E-03
1 F= -.84645689E+03 E0= -.84646076E+03 d E =0.115959E-01