iterations/neb0_image03_iter78_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 0.423673543356E+04 0.42367E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431371201728E+03 -0.46681E+04 -0.45679E+04 3372 0.329E+02
DAV: 3 -0.943244160866E+03 -0.51187E+03 -0.50968E+03 3120 0.117E+02
DAV: 4 -0.955397023594E+03 -0.12153E+02 -0.12108E+02 3183 0.195E+01
DAV: 5 -0.955795987697E+03 -0.39896E+00 -0.39844E+00 3201 0.319E+00 0.813E+01
DAV: 6 -0.847821355884E+03 0.10797E+03 -0.47017E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847356290502E+03 0.46507E+00 -0.14440E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.847020487566E+03 0.33580E+00 -0.96386E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846972993772E+03 0.47494E-01 -0.40649E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846979857068E+03 -0.68633E-02 -0.74429E-02 3120 0.613E-01 0.599E-01
DAV: 11 -0.846979928807E+03 -0.71739E-04 -0.67940E-03 3120 0.209E-01 0.342E-01
DAV: 12 -0.846981456592E+03 -0.15278E-02 -0.69263E-03 3057 0.240E-01 0.119E-01
DAV: 13 -0.846985274948E+03 -0.38184E-02 -0.45472E-03 3246 0.213E-01 0.135E-01
DAV: 14 -0.846989747259E+03 -0.44723E-02 -0.30271E-03 3093 0.144E-01 0.939E-02
DAV: 15 -0.846994370549E+03 -0.46233E-02 -0.10975E-03 3129 0.806E-02 0.336E-02
DAV: 16 -0.846996859286E+03 -0.24887E-02 -0.43590E-04 3111 0.486E-02 0.369E-02
DAV: 17 -0.846997959938E+03 -0.11007E-02 -0.21609E-04 3093 0.366E-02 0.255E-02
DAV: 18 -0.846998660744E+03 -0.70081E-03 -0.31304E-05 2445 0.195E-02 0.139E-02
DAV: 19 -0.846999227344E+03 -0.56660E-03 -0.40780E-05 2706 0.215E-02 0.691E-03
DAV: 20 -0.846999342835E+03 -0.11549E-03 -0.30722E-05 2643 0.144E-02 0.659E-03
DAV: 21 -0.846999381237E+03 -0.38402E-04 -0.36941E-06 1995 0.455E-03 0.589E-03
DAV: 22 -0.846999400267E+03 -0.19029E-04 -0.19819E-06 2013 0.319E-03 0.285E-03
DAV: 23 -0.846999408857E+03 -0.85900E-05 -0.16974E-06 1986 0.308E-03
1 F= -.84699941E+03 E0= -.84700327E+03 d E =0.115959E-01