iterations/neb0_image09_iter47_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 0.423705634623E+04 0.42371E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.427814650186E+03 -0.46649E+04 -0.45649E+04 3366 0.329E+02
DAV: 3 -0.942970914277E+03 -0.51516E+03 -0.51299E+03 3120 0.118E+02
DAV: 4 -0.955265319616E+03 -0.12294E+02 -0.12249E+02 3183 0.196E+01
DAV: 5 -0.955669326531E+03 -0.40401E+00 -0.40348E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847633407259E+03 0.10804E+03 -0.47161E+02 3057 0.348E+01 0.376E+01
DAV: 7 -0.847072014647E+03 0.56139E+00 -0.14666E+01 3516 0.625E+00 0.148E+01
DAV: 8 -0.846729666838E+03 0.34235E+00 -0.17868E+00 3246 0.358E+00 0.607E+00
DAV: 9 -0.846646817588E+03 0.82849E-01 -0.69544E-01 3210 0.205E+00 0.156E+00
DAV: 10 -0.846634748952E+03 0.12069E-01 -0.16403E-01 3615 0.125E+00 0.122E+00
DAV: 11 -0.846600317601E+03 0.34431E-01 -0.46404E-02 3471 0.747E-01 0.803E-01
DAV: 12 -0.846592115803E+03 0.82018E-02 -0.15132E-01 3966 0.902E-01 0.112E+00
DAV: 13 -0.846581521673E+03 0.10594E-01 -0.58059E-02 3579 0.547E-01 0.551E-01
DAV: 14 -0.846575462374E+03 0.60593E-02 -0.25093E-02 3120 0.397E-01 0.381E-01
DAV: 15 -0.846573403935E+03 0.20584E-02 -0.13900E-02 3435 0.254E-01 0.234E-01
DAV: 16 -0.846574576344E+03 -0.11724E-02 -0.15555E-02 3237 0.377E-01 0.482E-01
DAV: 17 -0.846572160050E+03 0.24163E-02 -0.18593E-02 3138 0.249E-01 0.166E-01
DAV: 18 -0.846574615824E+03 -0.24558E-02 -0.38687E-03 3030 0.155E-01 0.133E-01
DAV: 19 -0.846576425129E+03 -0.18093E-02 -0.22130E-03 3201 0.138E-01 0.843E-02
DAV: 20 -0.846580401185E+03 -0.39761E-02 -0.21027E-03 3075 0.118E-01 0.165E-01
DAV: 21 -0.846581719553E+03 -0.13184E-02 -0.93629E-04 3264 0.845E-02 0.635E-02
DAV: 22 -0.846582994447E+03 -0.12749E-02 -0.39640E-04 3093 0.439E-02 0.357E-02
DAV: 23 -0.846584075360E+03 -0.10809E-02 -0.16566E-04 3120 0.259E-02 0.337E-02
DAV: 24 -0.846584666258E+03 -0.59090E-03 -0.11211E-04 2328 0.264E-02 0.162E-02
DAV: 25 -0.846585009877E+03 -0.34362E-03 -0.42984E-05 2418 0.132E-02 0.112E-02
DAV: 26 -0.846585207834E+03 -0.19796E-03 -0.13648E-05 1986 0.100E-02 0.538E-03
DAV: 27 -0.846585298610E+03 -0.90776E-04 -0.94189E-06 2004 0.900E-03 0.430E-03
DAV: 28 -0.846585330388E+03 -0.31778E-04 -0.52896E-06 1986 0.551E-03 0.458E-03
DAV: 29 -0.846585342885E+03 -0.12497E-04 -0.16042E-06 1995 0.273E-03 0.327E-03
DAV: 30 -0.846585353216E+03 -0.10332E-04 -0.11690E-06 1950 0.311E-03 0.174E-03
DAV: 31 -0.846585356715E+03 -0.34988E-05 -0.80639E-07 1986 0.216E-03
1 F= -.84658536E+03 E0= -.84663482E+03 d E =0.148379E+00