./iterations/neb0_image01_iter50_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 0.423131324286E+04 0.42313E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430670573861E+03 -0.46620E+04 -0.45589E+04 3360 0.329E+02
DAV: 3 -0.943445643773E+03 -0.51278E+03 -0.51056E+03 3120 0.117E+02
DAV: 4 -0.955659251375E+03 -0.12214E+02 -0.12168E+02 3183 0.195E+01
DAV: 5 -0.956060566759E+03 -0.40132E+00 -0.40076E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.848030608989E+03 0.10803E+03 -0.47095E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847569879989E+03 0.46073E+00 -0.14389E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847233823074E+03 0.33606E+00 -0.96234E-01 3147 0.237E+00 0.592E+00
DAV: 9 -0.847188763038E+03 0.45060E-01 -0.41074E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847195420136E+03 -0.66571E-02 -0.70639E-02 3120 0.595E-01 0.593E-01
DAV: 11 -0.847195335877E+03 0.84259E-04 -0.64642E-03 3120 0.207E-01 0.334E-01
DAV: 12 -0.847196868235E+03 -0.15324E-02 -0.70276E-03 3048 0.245E-01 0.117E-01
DAV: 13 -0.847200278863E+03 -0.34106E-02 -0.43820E-03 3183 0.210E-01 0.135E-01
DAV: 14 -0.847204204672E+03 -0.39258E-02 -0.27745E-03 3147 0.136E-01 0.942E-02
DAV: 15 -0.847209110725E+03 -0.49061E-02 -0.12448E-03 3048 0.869E-02 0.369E-02
DAV: 16 -0.847211279951E+03 -0.21692E-02 -0.39909E-04 3147 0.479E-02 0.371E-02
DAV: 17 -0.847212321711E+03 -0.10418E-02 -0.20651E-04 3084 0.343E-02 0.256E-02
DAV: 18 -0.847213036606E+03 -0.71490E-03 -0.27817E-05 2364 0.187E-02 0.136E-02
DAV: 19 -0.847213599518E+03 -0.56291E-03 -0.42670E-05 2724 0.215E-02 0.727E-03
DAV: 20 -0.847213689482E+03 -0.89964E-04 -0.31081E-05 2634 0.140E-02 0.670E-03
DAV: 21 -0.847213724195E+03 -0.34712E-04 -0.33351E-06 1995 0.420E-03 0.580E-03
DAV: 22 -0.847213745166E+03 -0.20971E-04 -0.21091E-06 1995 0.341E-03 0.266E-03
DAV: 23 -0.847213754108E+03 -0.89426E-05 -0.16789E-06 1977 0.320E-03
1 F= -.84721375E+03 E0= -.84721762E+03 d E =0.115958E-01