iterations/neb0_image04_iter54_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 0.423819644680E+04 0.42382E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.428667947171E+03 -0.46669E+04 -0.45705E+04 3357 0.329E+02
DAV: 3 -0.942780275639E+03 -0.51411E+03 -0.51187E+03 3120 0.117E+02
DAV: 4 -0.955096258588E+03 -0.12316E+02 -0.12269E+02 3183 0.196E+01
DAV: 5 -0.955501556194E+03 -0.40530E+00 -0.40473E+00 3201 0.321E+00 0.813E+01
DAV: 6 -0.847320247289E+03 0.10818E+03 -0.47065E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846853594367E+03 0.46665E+00 -0.14467E+01 3543 0.611E+00 0.146E+01
DAV: 8 -0.846522665392E+03 0.33093E+00 -0.96557E-01 3165 0.237E+00 0.594E+00
DAV: 9 -0.846476575242E+03 0.46090E-01 -0.40832E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.846482579970E+03 -0.60047E-02 -0.74344E-02 3102 0.612E-01 0.600E-01
DAV: 11 -0.846482019448E+03 0.56052E-03 -0.65638E-03 3129 0.208E-01 0.347E-01
DAV: 12 -0.846482665706E+03 -0.64626E-03 -0.72037E-03 3048 0.246E-01 0.120E-01
DAV: 13 -0.846485816877E+03 -0.31512E-02 -0.44383E-03 3246 0.213E-01 0.137E-01
DAV: 14 -0.846489944200E+03 -0.41273E-02 -0.30747E-03 3075 0.147E-01 0.971E-02
DAV: 15 -0.846494572695E+03 -0.46285E-02 -0.11079E-03 3129 0.863E-02 0.341E-02
DAV: 16 -0.846497167632E+03 -0.25949E-02 -0.48666E-04 3084 0.522E-02 0.378E-02
DAV: 17 -0.846498274450E+03 -0.11068E-02 -0.22848E-04 3156 0.382E-02 0.258E-02
DAV: 18 -0.846498925012E+03 -0.65056E-03 -0.31168E-05 2427 0.190E-02 0.140E-02
DAV: 19 -0.846499542257E+03 -0.61725E-03 -0.43105E-05 2688 0.220E-02 0.718E-03
DAV: 20 -0.846499650039E+03 -0.10778E-03 -0.32046E-05 2706 0.141E-02 0.639E-03
DAV: 21 -0.846499696972E+03 -0.46932E-04 -0.32930E-06 1995 0.460E-03 0.557E-03
DAV: 22 -0.846499720723E+03 -0.23752E-04 -0.21822E-06 1995 0.337E-03 0.255E-03
DAV: 23 -0.846499729666E+03 -0.89427E-05 -0.15656E-06 1977 0.297E-03
1 F= -.84649973E+03 E0= -.84650359E+03 d E =0.115959E-01