iterations/neb0_image07_iter13_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 0.422848182076E+04 0.42285E+04 -0.23853E+05 2892 0.117E+03
DAV: 2 -0.423685305533E+03 -0.46522E+04 -0.45552E+04 3348 0.329E+02
DAV: 3 -0.941301178434E+03 -0.51762E+03 -0.51529E+03 3120 0.118E+02
DAV: 4 -0.953782419229E+03 -0.12481E+02 -0.12433E+02 3192 0.197E+01
DAV: 5 -0.954194752324E+03 -0.41233E+00 -0.41180E+00 3174 0.323E+00 0.809E+01
DAV: 6 -0.846209772580E+03 0.10798E+03 -0.47127E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.845761672981E+03 0.44810E+00 -0.14334E+01 3552 0.607E+00 0.146E+01
DAV: 8 -0.845415156829E+03 0.34652E+00 -0.93672E-01 3174 0.230E+00 0.600E+00
DAV: 9 -0.845353044165E+03 0.62113E-01 -0.42501E-01 3174 0.148E+00 0.878E-01
DAV: 10 -0.845349666258E+03 0.33779E-02 -0.65007E-02 3138 0.578E-01 0.575E-01
DAV: 11 -0.845344056993E+03 0.56093E-02 -0.73632E-03 3111 0.230E-01 0.307E-01
DAV: 12 -0.845339435807E+03 0.46212E-02 -0.66333E-03 3093 0.251E-01 0.122E-01
DAV: 13 -0.845339343508E+03 0.92299E-04 -0.45703E-03 3084 0.232E-01 0.141E-01
DAV: 14 -0.845342635698E+03 -0.32922E-02 -0.31748E-03 3084 0.148E-01 0.943E-02
DAV: 15 -0.845346360282E+03 -0.37246E-02 -0.75909E-04 3084 0.777E-02 0.365E-02
DAV: 16 -0.845349880898E+03 -0.35206E-02 -0.72491E-04 3066 0.695E-02 0.365E-02
DAV: 17 -0.845351230945E+03 -0.13500E-02 -0.26376E-04 3120 0.356E-02 0.241E-02
DAV: 18 -0.845351843935E+03 -0.61299E-03 -0.23832E-05 2319 0.140E-02 0.160E-02
DAV: 19 -0.845352544144E+03 -0.70021E-03 -0.49091E-05 2715 0.210E-02 0.672E-03
DAV: 20 -0.845352682627E+03 -0.13848E-03 -0.21728E-05 2139 0.123E-02 0.574E-03
DAV: 21 -0.845352742439E+03 -0.59812E-04 -0.53037E-06 1986 0.552E-03 0.455E-03
DAV: 22 -0.845352775993E+03 -0.33554E-04 -0.35612E-06 1977 0.389E-03 0.225E-03
DAV: 23 -0.845352785037E+03 -0.90439E-05 -0.13318E-06 1995 0.249E-03
1 F= -.84535279E+03 E0= -.84535687E+03 d E =0.122653E-01