./iterations/neb0_image04_iter36_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 0.423952357081E+04 0.42395E+04 -0.23870E+05 2892 0.117E+03
DAV: 2 -0.426464337182E+03 -0.46660E+04 -0.45702E+04 3348 0.329E+02
DAV: 3 -0.942641925366E+03 -0.51618E+03 -0.51393E+03 3120 0.118E+02
DAV: 4 -0.955039094211E+03 -0.12397E+02 -0.12350E+02 3192 0.197E+01
DAV: 5 -0.955447793107E+03 -0.40870E+00 -0.40814E+00 3201 0.322E+00 0.814E+01
DAV: 6 -0.847064141359E+03 0.10838E+03 -0.47089E+02 3066 0.347E+01 0.377E+01
DAV: 7 -0.846514551309E+03 0.54959E+00 -0.16153E+01 3507 0.647E+00 0.147E+01
DAV: 8 -0.846193422622E+03 0.32113E+00 -0.11388E+00 3165 0.253E+00 0.587E+00
DAV: 9 -0.846148399266E+03 0.45023E-01 -0.49779E-01 3183 0.176E+00 0.997E-01
DAV: 10 -0.846151326562E+03 -0.29273E-02 -0.80780E-02 3093 0.649E-01 0.694E-01
DAV: 11 -0.846150319161E+03 0.10074E-02 -0.12666E-02 3120 0.254E-01 0.384E-01
DAV: 12 -0.846150303796E+03 0.15365E-04 -0.43294E-03 3165 0.224E-01 0.131E-01
DAV: 13 -0.846153285926E+03 -0.29821E-02 -0.50366E-03 3093 0.247E-01 0.116E-01
DAV: 14 -0.846158748732E+03 -0.54628E-02 -0.38002E-03 3084 0.168E-01 0.715E-02
DAV: 15 -0.846162098592E+03 -0.33499E-02 -0.77015E-04 3201 0.643E-02 0.418E-02
DAV: 16 -0.846164451990E+03 -0.23534E-02 -0.26540E-04 3084 0.409E-02 0.260E-02
DAV: 17 -0.846165811691E+03 -0.13597E-02 -0.20712E-04 3075 0.343E-02 0.241E-02
DAV: 18 -0.846166742807E+03 -0.93112E-03 -0.42226E-05 2787 0.271E-02 0.122E-02
DAV: 19 -0.846167104303E+03 -0.36150E-03 -0.72245E-05 2814 0.267E-02 0.869E-03
DAV: 20 -0.846167189532E+03 -0.85229E-04 -0.18198E-05 2013 0.110E-02 0.785E-03
DAV: 21 -0.846167244540E+03 -0.55008E-04 -0.58747E-06 2013 0.578E-03 0.457E-03
DAV: 22 -0.846167267967E+03 -0.23427E-04 -0.41207E-06 2004 0.446E-03 0.282E-03
DAV: 23 -0.846167273613E+03 -0.56461E-05 -0.12866E-06 2004 0.323E-03
1 F= -.84616727E+03 E0= -.84617114E+03 d E =0.115959E-01