iterations/neb0_image09_iter68_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 0.423651142349E+04 0.42365E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427792667548E+03 -0.46643E+04 -0.45643E+04 3366 0.329E+02
DAV: 3 -0.942946181179E+03 -0.51515E+03 -0.51299E+03 3120 0.118E+02
DAV: 4 -0.955241040979E+03 -0.12295E+02 -0.12250E+02 3183 0.196E+01
DAV: 5 -0.955644823745E+03 -0.40378E+00 -0.40324E+00 3174 0.321E+00 0.812E+01
DAV: 6 -0.847633842103E+03 0.10801E+03 -0.47153E+02 3048 0.348E+01 0.376E+01
DAV: 7 -0.847082575295E+03 0.55127E+00 -0.14665E+01 3516 0.623E+00 0.147E+01
DAV: 8 -0.846737279528E+03 0.34530E+00 -0.16821E+00 3237 0.354E+00 0.607E+00
DAV: 9 -0.846647429587E+03 0.89850E-01 -0.68076E-01 3201 0.200E+00 0.148E+00
DAV: 10 -0.846640222574E+03 0.72070E-02 -0.18065E-01 3480 0.127E+00 0.142E+00
DAV: 11 -0.846599582131E+03 0.40640E-01 -0.62284E-02 3552 0.876E-01 0.870E-01
DAV: 12 -0.846593349742E+03 0.62324E-02 -0.69922E-02 3471 0.573E-01 0.605E-01
DAV: 13 -0.846588924526E+03 0.44252E-02 -0.41155E-02 3453 0.610E-01 0.721E-01
DAV: 14 -0.846586477255E+03 0.24473E-02 -0.79057E-02 3651 0.514E-01 0.493E-01
DAV: 15 -0.846582727048E+03 0.37502E-02 -0.60052E-02 3147 0.555E-01 0.454E-01
DAV: 16 -0.846580908599E+03 0.18184E-02 -0.95377E-03 3129 0.190E-01 0.321E-01
DAV: 17 -0.846580810485E+03 0.98115E-04 -0.41478E-03 3039 0.136E-01 0.164E-01
DAV: 18 -0.846582298101E+03 -0.14876E-02 -0.16835E-03 3129 0.118E-01 0.948E-02
DAV: 19 -0.846585158730E+03 -0.28606E-02 -0.17801E-03 3138 0.116E-01 0.752E-02
DAV: 20 -0.846588529544E+03 -0.33708E-02 -0.88708E-04 3102 0.829E-02 0.573E-02
DAV: 21 -0.846590461098E+03 -0.19316E-02 -0.37119E-04 3093 0.514E-02 0.438E-02
DAV: 22 -0.846591778224E+03 -0.13171E-02 -0.19643E-04 3084 0.340E-02 0.449E-02
DAV: 23 -0.846592864232E+03 -0.10860E-02 -0.13380E-04 3012 0.300E-02 0.171E-02
DAV: 24 -0.846593495146E+03 -0.63091E-03 -0.69394E-05 2742 0.229E-02 0.141E-02
DAV: 25 -0.846593686438E+03 -0.19129E-03 -0.24009E-05 2004 0.135E-02 0.818E-03
DAV: 26 -0.846593818881E+03 -0.13244E-03 -0.92858E-06 1986 0.789E-03 0.985E-03
DAV: 27 -0.846593903577E+03 -0.84697E-04 -0.73693E-06 1959 0.687E-03 0.273E-03
DAV: 28 -0.846593939201E+03 -0.35624E-04 -0.34835E-06 1986 0.532E-03 0.186E-03
DAV: 29 -0.846593952595E+03 -0.13393E-04 -0.22824E-06 1959 0.359E-03 0.162E-03
DAV: 30 -0.846593956091E+03 -0.34959E-05 -0.73178E-07 2004 0.177E-03
1 F= -.84659396E+03 E0= -.84664412E+03 d E =0.150498E+00