iterations/neb0_image08_iter77_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 0.423692939151E+04 0.42369E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.429998751554E+03 -0.46669E+04 -0.45684E+04 3378 0.329E+02
DAV: 3 -0.943005871198E+03 -0.51301E+03 -0.51086E+03 3120 0.117E+02
DAV: 4 -0.955178620945E+03 -0.12173E+02 -0.12128E+02 3183 0.195E+01
DAV: 5 -0.955577945415E+03 -0.39932E+00 -0.39880E+00 3210 0.320E+00 0.813E+01
DAV: 6 -0.847564083454E+03 0.10801E+03 -0.47169E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847001619453E+03 0.56246E+00 -0.14776E+01 3525 0.630E+00 0.148E+01
DAV: 8 -0.846662886043E+03 0.33873E+00 -0.15461E+00 3183 0.332E+00 0.601E+00
DAV: 9 -0.846570853396E+03 0.92033E-01 -0.74862E-01 3309 0.207E+00 0.144E+00
DAV: 10 -0.846530545221E+03 0.40308E-01 -0.20088E-01 3489 0.136E+00 0.125E+00
DAV: 11 -0.846530227598E+03 0.31762E-03 -0.13247E-01 3543 0.827E-01 0.924E-01
DAV: 12 -0.846519951130E+03 0.10276E-01 -0.10044E-01 3399 0.820E-01 0.944E-01
DAV: 13 -0.846508895958E+03 0.11055E-01 -0.48659E-02 3399 0.419E-01 0.404E-01
DAV: 14 -0.846506525968E+03 0.23700E-02 -0.18443E-02 3084 0.361E-01 0.384E-01
DAV: 15 -0.846504054202E+03 0.24718E-02 -0.10386E-02 3390 0.226E-01 0.257E-01
DAV: 16 -0.846504573904E+03 -0.51970E-03 -0.78382E-03 3255 0.249E-01 0.326E-01
DAV: 17 -0.846503774758E+03 0.79915E-03 -0.51499E-03 3291 0.166E-01 0.116E-01
DAV: 18 -0.846506092830E+03 -0.23181E-02 -0.26064E-03 3021 0.121E-01 0.126E-01
DAV: 19 -0.846508731727E+03 -0.26389E-02 -0.20986E-03 3192 0.120E-01 0.888E-02
DAV: 20 -0.846511889061E+03 -0.31573E-02 -0.89400E-04 3084 0.817E-02 0.520E-02
DAV: 21 -0.846514809233E+03 -0.29202E-02 -0.62394E-04 3084 0.578E-02 0.572E-02
DAV: 22 -0.846515751785E+03 -0.94255E-03 -0.21908E-04 3192 0.387E-02 0.301E-02
DAV: 23 -0.846516103475E+03 -0.35169E-03 -0.79577E-05 3084 0.218E-02 0.236E-02
DAV: 24 -0.846516581701E+03 -0.47823E-03 -0.42921E-05 2490 0.209E-02 0.123E-02
DAV: 25 -0.846516897094E+03 -0.31539E-03 -0.20306E-05 1959 0.121E-02 0.694E-03
DAV: 26 -0.846517035709E+03 -0.13862E-03 -0.77309E-06 1995 0.841E-03 0.465E-03
DAV: 27 -0.846517112618E+03 -0.76909E-04 -0.52919E-06 1968 0.587E-03 0.240E-03
DAV: 28 -0.846517136468E+03 -0.23851E-04 -0.23713E-06 1986 0.390E-03 0.210E-03
DAV: 29 -0.846517147120E+03 -0.10652E-04 -0.12764E-06 1959 0.295E-03 0.185E-03
DAV: 30 -0.846517152194E+03 -0.50747E-05 -0.79127E-07 1977 0.203E-03
1 F= -.84651715E+03 E0= -.84656694E+03 d E =0.149353E+00