iterations/neb0_image08_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 0.423716434800E+04 0.42372E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430091059369E+03 -0.46673E+04 -0.45687E+04 3378 0.329E+02
DAV: 3 -0.943042226347E+03 -0.51295E+03 -0.51081E+03 3120 0.117E+02
DAV: 4 -0.955209538920E+03 -0.12167E+02 -0.12123E+02 3183 0.195E+01
DAV: 5 -0.955608163267E+03 -0.39862E+00 -0.39809E+00 3201 0.319E+00 0.813E+01
DAV: 6 -0.847574199388E+03 0.10803E+03 -0.47170E+02 3075 0.348E+01 0.376E+01
DAV: 7 -0.846997894065E+03 0.57631E+00 -0.14794E+01 3525 0.633E+00 0.148E+01
DAV: 8 -0.846666221110E+03 0.33167E+00 -0.16391E+00 3183 0.335E+00 0.604E+00
DAV: 9 -0.846600689250E+03 0.65532E-01 -0.78916E-01 3543 0.226E+00 0.154E+00
DAV: 10 -0.846552390560E+03 0.48299E-01 -0.15998E-01 3399 0.106E+00 0.131E+00
DAV: 11 -0.846518481682E+03 0.33909E-01 -0.10713E-01 3453 0.882E-01 0.932E-01
DAV: 12 -0.846515252162E+03 0.32295E-02 -0.11737E-01 3462 0.608E-01 0.799E-01
DAV: 13 -0.846510530041E+03 0.47221E-02 -0.47060E-02 3777 0.530E-01 0.637E-01
DAV: 14 -0.846506324704E+03 0.42053E-02 -0.38293E-02 3795 0.363E-01 0.457E-01
DAV: 15 -0.846504988157E+03 0.13365E-02 -0.41394E-02 3633 0.552E-01 0.574E-01
DAV: 16 -0.846499767198E+03 0.52210E-02 -0.15488E-02 3192 0.256E-01 0.203E-01
DAV: 17 -0.846500917166E+03 -0.11500E-02 -0.48880E-03 3048 0.178E-01 0.107E-01
DAV: 18 -0.846502860576E+03 -0.19434E-02 -0.18557E-03 3255 0.125E-01 0.102E-01
DAV: 19 -0.846506131394E+03 -0.32708E-02 -0.13302E-03 3048 0.987E-02 0.719E-02
DAV: 20 -0.846509350341E+03 -0.32189E-02 -0.86672E-04 3102 0.764E-02 0.596E-02
DAV: 21 -0.846511138070E+03 -0.17877E-02 -0.36782E-04 3111 0.451E-02 0.603E-02
DAV: 22 -0.846512148033E+03 -0.10100E-02 -0.14892E-04 3147 0.322E-02 0.203E-02
DAV: 23 -0.846513172814E+03 -0.10248E-02 -0.12564E-04 2877 0.247E-02 0.283E-02
DAV: 24 -0.846513532948E+03 -0.36013E-03 -0.82535E-05 2229 0.177E-02 0.144E-02
DAV: 25 -0.846513733184E+03 -0.20024E-03 -0.24703E-05 2274 0.134E-02 0.167E-02
DAV: 26 -0.846513831946E+03 -0.98762E-04 -0.20896E-05 2013 0.977E-03 0.481E-03
DAV: 27 -0.846513890316E+03 -0.58370E-04 -0.57869E-06 1959 0.540E-03 0.563E-03
DAV: 28 -0.846513921372E+03 -0.31055E-04 -0.24022E-06 1977 0.385E-03 0.400E-03
DAV: 29 -0.846513935264E+03 -0.13892E-04 -0.17640E-06 1968 0.349E-03 0.123E-03
DAV: 30 -0.846513940359E+03 -0.50950E-05 -0.10980E-06 1977 0.248E-03
1 F= -.84651394E+03 E0= -.84656362E+03 d E =0.149032E+00