iterations/neb0_image05_iter1_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 0.423814922318E+04 0.42381E+04 -0.23871E+05 2892 0.117E+03
DAV: 2 -0.423151787707E+03 -0.46613E+04 -0.45622E+04 3369 0.329E+02
DAV: 3 -0.937849913050E+03 -0.51470E+03 -0.51232E+03 3120 0.118E+02
DAV: 4 -0.950140246775E+03 -0.12290E+02 -0.12245E+02 3201 0.196E+01
DAV: 5 -0.950538997490E+03 -0.39875E+00 -0.39825E+00 3192 0.318E+00 0.821E+01
DAV: 6 -0.839561279165E+03 0.11098E+03 -0.47950E+02 3057 0.351E+01 0.380E+01
DAV: 7 -0.838956419397E+03 0.60486E+00 -0.15015E+01 3444 0.634E+00 0.147E+01
DAV: 8 -0.838581095134E+03 0.37532E+00 -0.10042E+00 3183 0.239E+00 0.605E+00
DAV: 9 -0.838526638914E+03 0.54456E-01 -0.42957E-01 3174 0.159E+00 0.889E-01
DAV: 10 -0.838528561959E+03 -0.19230E-02 -0.74670E-02 3129 0.612E-01 0.593E-01
DAV: 11 -0.838526308055E+03 0.22539E-02 -0.87635E-03 3102 0.234E-01 0.335E-01
DAV: 12 -0.838525122791E+03 0.11853E-02 -0.67734E-03 3102 0.236E-01 0.127E-01
DAV: 13 -0.838526772239E+03 -0.16494E-02 -0.47445E-03 3093 0.230E-01 0.131E-01
DAV: 14 -0.838530212653E+03 -0.34404E-02 -0.31356E-03 3084 0.142E-01 0.953E-02
DAV: 15 -0.838532863040E+03 -0.26504E-02 -0.44659E-04 3093 0.481E-02 0.596E-02
DAV: 16 -0.838537039122E+03 -0.41761E-02 -0.99348E-04 3066 0.663E-02 0.345E-02
DAV: 17 -0.838538412228E+03 -0.13731E-02 -0.24447E-04 3120 0.352E-02 0.255E-02
DAV: 18 -0.838539301010E+03 -0.88878E-03 -0.51177E-05 2904 0.198E-02 0.151E-02
DAV: 19 -0.838539932223E+03 -0.63121E-03 -0.25232E-05 2427 0.159E-02 0.795E-03
DAV: 20 -0.838540278964E+03 -0.34674E-03 -0.27748E-05 2481 0.165E-02 0.529E-03
DAV: 21 -0.838540341787E+03 -0.62823E-04 -0.17653E-05 2049 0.109E-02 0.569E-03
DAV: 22 -0.838540354742E+03 -0.12956E-04 -0.32218E-06 2004 0.364E-03 0.494E-03
DAV: 23 -0.838540360691E+03 -0.59485E-05 -0.12725E-06 1986 0.241E-03
1 F= -.83854036E+03 E0= -.83854449E+03 d E =0.123826E-01