iterations/neb0_image08_iter23_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 0.423482341821E+04 0.42348E+04 -0.23860E+05 2892 0.117E+03
DAV: 2 -0.426363114828E+03 -0.46612E+04 -0.45616E+04 3363 0.329E+02
DAV: 3 -0.942582893183E+03 -0.51622E+03 -0.51400E+03 3120 0.118E+02
DAV: 4 -0.954926601319E+03 -0.12344E+02 -0.12299E+02 3192 0.196E+01
DAV: 5 -0.955327438213E+03 -0.40084E+00 -0.40030E+00 3183 0.320E+00 0.811E+01
DAV: 6 -0.847308833819E+03 0.10802E+03 -0.47087E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846792360152E+03 0.51647E+00 -0.14765E+01 3552 0.637E+00 0.147E+01
DAV: 8 -0.846426810377E+03 0.36555E+00 -0.10923E+00 3138 0.258E+00 0.588E+00
DAV: 9 -0.846332187177E+03 0.94623E-01 -0.54888E-01 3165 0.203E+00 0.138E+00
DAV: 10 -0.846350566476E+03 -0.18379E-01 -0.32540E-01 3507 0.109E+00 0.125E+00
DAV: 11 -0.846326971342E+03 0.23595E-01 -0.33923E-02 3642 0.642E-01 0.122E+00
DAV: 12 -0.846307942116E+03 0.19029E-01 -0.10218E-02 3660 0.502E-01 0.645E-01
DAV: 13 -0.846304457472E+03 0.34846E-02 -0.33541E-02 3507 0.310E-01 0.423E-01
DAV: 14 -0.846298840388E+03 0.56171E-02 -0.18920E-02 3363 0.441E-01 0.528E-01
DAV: 15 -0.846296808553E+03 0.20318E-02 -0.32730E-02 3480 0.361E-01 0.437E-01
DAV: 16 -0.846294844072E+03 0.19645E-02 -0.55043E-03 3039 0.228E-01 0.161E-01
DAV: 17 -0.846296006767E+03 -0.11627E-02 -0.42457E-03 3048 0.177E-01 0.144E-01
DAV: 18 -0.846298440821E+03 -0.24341E-02 -0.15247E-03 3084 0.113E-01 0.113E-01
DAV: 19 -0.846301651013E+03 -0.32102E-02 -0.11066E-03 3066 0.869E-02 0.535E-02
DAV: 20 -0.846304672816E+03 -0.30218E-02 -0.51749E-04 3102 0.612E-02 0.375E-02
DAV: 21 -0.846306354292E+03 -0.16815E-02 -0.22288E-04 3093 0.380E-02 0.289E-02
DAV: 22 -0.846307368617E+03 -0.10143E-02 -0.10217E-04 3057 0.241E-02 0.212E-02
DAV: 23 -0.846308092430E+03 -0.72381E-03 -0.36176E-05 2400 0.195E-02 0.175E-02
DAV: 24 -0.846308361098E+03 -0.26867E-03 -0.23278E-05 2004 0.127E-02 0.900E-03
DAV: 25 -0.846308502857E+03 -0.14176E-03 -0.99862E-06 1986 0.844E-03 0.565E-03
DAV: 26 -0.846308616383E+03 -0.11353E-03 -0.71162E-06 1959 0.842E-03 0.395E-03
DAV: 27 -0.846308644053E+03 -0.27669E-04 -0.44691E-06 1986 0.517E-03 0.310E-03
DAV: 28 -0.846308654822E+03 -0.10769E-04 -0.16432E-06 2004 0.280E-03 0.312E-03
DAV: 29 -0.846308665505E+03 -0.10684E-04 -0.85780E-07 1941 0.197E-03 0.130E-03
DAV: 30 -0.846308669280E+03 -0.37748E-05 -0.62736E-07 1995 0.167E-03
1 F= -.84630867E+03 E0= -.84635626E+03 d E =0.142758E+00