iterations/neb0_image05_iter74_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 0.422720039039E+04 0.42272E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428534629962E+03 -0.46557E+04 -0.45594E+04 3366 0.329E+02
DAV: 3 -0.942473194116E+03 -0.51394E+03 -0.51168E+03 3120 0.117E+02
DAV: 4 -0.954785873022E+03 -0.12313E+02 -0.12266E+02 3192 0.196E+01
DAV: 5 -0.955191367813E+03 -0.40549E+00 -0.40496E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.847194016564E+03 0.10800E+03 -0.46974E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846673101942E+03 0.52091E+00 -0.14708E+01 3552 0.627E+00 0.146E+01
DAV: 8 -0.846345814708E+03 0.32729E+00 -0.17123E+00 3453 0.314E+00 0.617E+00
DAV: 9 -0.846199332668E+03 0.14648E+00 -0.58059E-01 3435 0.198E+00 0.145E+00
DAV: 10 -0.846235353973E+03 -0.36021E-01 -0.33920E-01 3336 0.178E+00 0.140E+00
DAV: 11 -0.846174195628E+03 0.61158E-01 -0.56999E-02 3417 0.935E-01 0.906E-01
DAV: 12 -0.846171528522E+03 0.26671E-02 -0.61027E-02 3165 0.527E-01 0.702E-01
DAV: 13 -0.846166337814E+03 0.51907E-02 -0.34134E-02 3237 0.528E-01 0.626E-01
DAV: 14 -0.846160866431E+03 0.54714E-02 -0.35314E-02 3192 0.344E-01 0.573E-01
DAV: 15 -0.846158395417E+03 0.24710E-02 -0.17363E-02 3444 0.194E-01 0.179E-01
DAV: 16 -0.846160141994E+03 -0.17466E-02 -0.36554E-03 3111 0.158E-01 0.256E-01
DAV: 17 -0.846160747429E+03 -0.60544E-03 -0.12112E-03 3462 0.174E-01 0.174E-01
DAV: 18 -0.846164310460E+03 -0.35630E-02 -0.35140E-03 3237 0.203E-01 0.187E-01
DAV: 19 -0.846166013474E+03 -0.17030E-02 -0.20165E-03 3147 0.125E-01 0.879E-02
DAV: 20 -0.846167846433E+03 -0.18330E-02 -0.80528E-04 3093 0.643E-02 0.616E-02
DAV: 21 -0.846170038933E+03 -0.21925E-02 -0.47501E-04 3210 0.674E-02 0.848E-02
DAV: 22 -0.846171199524E+03 -0.11606E-02 -0.22974E-04 3129 0.454E-02 0.554E-02
DAV: 23 -0.846172019758E+03 -0.82023E-03 -0.16689E-04 3084 0.331E-02 0.198E-02
DAV: 24 -0.846172319961E+03 -0.30020E-03 -0.68360E-05 2967 0.203E-02 0.353E-02
DAV: 25 -0.846172500096E+03 -0.18013E-03 -0.20215E-05 2256 0.141E-02 0.280E-02
DAV: 26 -0.846172719565E+03 -0.21947E-03 -0.18906E-05 2040 0.141E-02 0.108E-02
DAV: 27 -0.846172806820E+03 -0.87255E-04 -0.10033E-05 2004 0.816E-03 0.393E-03
DAV: 28 -0.846172855864E+03 -0.49045E-04 -0.48843E-06 1968 0.540E-03 0.493E-03
DAV: 29 -0.846172879772E+03 -0.23908E-04 -0.22888E-06 1986 0.384E-03 0.209E-03
DAV: 30 -0.846172885733E+03 -0.59613E-05 -0.13118E-06 1977 0.376E-03
1 F= -.84617289E+03 E0= -.84621816E+03 d E =0.135826E+00