iterations/neb0_image05_iter11_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 0.422412385821E+04 0.42241E+04 -0.23847E+05 2892 0.117E+03
DAV: 2 -0.424834780295E+03 -0.46490E+04 -0.45532E+04 3369 0.329E+02
DAV: 3 -0.939305059507E+03 -0.51447E+03 -0.51214E+03 3120 0.118E+02
DAV: 4 -0.951702496179E+03 -0.12397E+02 -0.12351E+02 3201 0.196E+01
DAV: 5 -0.952106074384E+03 -0.40358E+00 -0.40307E+00 3183 0.320E+00 0.809E+01
DAV: 6 -0.843962475806E+03 0.10814E+03 -0.47264E+02 3057 0.348E+01 0.374E+01
DAV: 7 -0.843538743325E+03 0.42373E+00 -0.14373E+01 3525 0.615E+00 0.146E+01
DAV: 8 -0.843215707508E+03 0.32304E+00 -0.93442E-01 3138 0.232E+00 0.599E+00
DAV: 9 -0.843176878591E+03 0.38829E-01 -0.40864E-01 3174 0.149E+00 0.872E-01
DAV: 10 -0.843178809524E+03 -0.19309E-02 -0.69196E-02 3111 0.590E-01 0.569E-01
DAV: 11 -0.843175958715E+03 0.28508E-02 -0.70436E-03 3156 0.215E-01 0.322E-01
DAV: 12 -0.843173558575E+03 0.24001E-02 -0.67086E-03 3030 0.237E-01 0.119E-01
DAV: 13 -0.843174364199E+03 -0.80562E-03 -0.35291E-03 3147 0.191E-01 0.128E-01
DAV: 14 -0.843177312334E+03 -0.29481E-02 -0.24955E-03 3066 0.136E-01 0.877E-02
DAV: 15 -0.843182375261E+03 -0.50629E-02 -0.12103E-03 3039 0.104E-01 0.381E-02
DAV: 16 -0.843184236721E+03 -0.18615E-02 -0.52376E-04 3102 0.493E-02 0.333E-02
DAV: 17 -0.843185058704E+03 -0.82198E-03 -0.71025E-05 3093 0.214E-02 0.220E-02
DAV: 18 -0.843186082114E+03 -0.10234E-02 -0.59366E-05 2787 0.209E-02 0.135E-02
DAV: 19 -0.843186517318E+03 -0.43520E-03 -0.27672E-05 2364 0.173E-02 0.101E-02
DAV: 20 -0.843186634106E+03 -0.11679E-03 -0.20439E-05 2112 0.113E-02 0.658E-03
DAV: 21 -0.843186694918E+03 -0.60812E-04 -0.47886E-06 1995 0.577E-03 0.360E-03
DAV: 22 -0.843186744237E+03 -0.49319E-04 -0.72685E-06 2013 0.721E-03 0.332E-03
DAV: 23 -0.843186748608E+03 -0.43705E-05 -0.26033E-06 2013 0.369E-03
1 F= -.84318675E+03 E0= -.84319213E+03 d E =0.161297E-01