iterations/neb0_image04_iter73_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 0.423726585682E+04 0.42373E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428863146580E+03 -0.46661E+04 -0.45694E+04 3357 0.329E+02
DAV: 3 -0.942888155270E+03 -0.51403E+03 -0.51179E+03 3120 0.117E+02
DAV: 4 -0.955201663620E+03 -0.12314E+02 -0.12267E+02 3183 0.196E+01
DAV: 5 -0.955607149050E+03 -0.40549E+00 -0.40495E+00 3219 0.321E+00 0.812E+01
DAV: 6 -0.847582817959E+03 0.10802E+03 -0.47043E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847124334130E+03 0.45848E+00 -0.14401E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846791152083E+03 0.33318E+00 -0.96275E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.846742575124E+03 0.48577E-01 -0.40643E-01 3192 0.150E+00 0.854E-01
DAV: 10 -0.846747909258E+03 -0.53341E-02 -0.73467E-02 3111 0.609E-01 0.595E-01
DAV: 11 -0.846747177246E+03 0.73201E-03 -0.66727E-03 3111 0.211E-01 0.341E-01
DAV: 12 -0.846747596963E+03 -0.41972E-03 -0.71185E-03 3057 0.245E-01 0.119E-01
DAV: 13 -0.846750461883E+03 -0.28649E-02 -0.44237E-03 3147 0.214E-01 0.137E-01
DAV: 14 -0.846754405090E+03 -0.39432E-02 -0.31088E-03 3120 0.147E-01 0.968E-02
DAV: 15 -0.846758992414E+03 -0.45873E-02 -0.11720E-03 3075 0.886E-02 0.357E-02
DAV: 16 -0.846761281165E+03 -0.22888E-02 -0.43487E-04 3111 0.500E-02 0.370E-02
DAV: 17 -0.846762458807E+03 -0.11776E-02 -0.22469E-04 3093 0.366E-02 0.255E-02
DAV: 18 -0.846763191105E+03 -0.73230E-03 -0.30054E-05 2472 0.193E-02 0.138E-02
DAV: 19 -0.846763761948E+03 -0.57084E-03 -0.40835E-05 2688 0.211E-02 0.708E-03
DAV: 20 -0.846763868418E+03 -0.10647E-03 -0.30801E-05 2679 0.139E-02 0.681E-03
DAV: 21 -0.846763908901E+03 -0.40483E-04 -0.33565E-06 1995 0.433E-03 0.608E-03
DAV: 22 -0.846763930323E+03 -0.21422E-04 -0.22683E-06 1977 0.337E-03 0.275E-03
DAV: 23 -0.846763937566E+03 -0.72428E-05 -0.16790E-06 1986 0.287E-03
1 F= -.84676394E+03 E0= -.84676780E+03 d E =0.115958E-01