iterations/neb0_image01_iter47_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 0.423126650149E+04 0.42313E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430658727290E+03 -0.46619E+04 -0.45589E+04 3360 0.329E+02
DAV: 3 -0.943437376670E+03 -0.51278E+03 -0.51056E+03 3120 0.117E+02
DAV: 4 -0.955652320227E+03 -0.12215E+02 -0.12169E+02 3183 0.195E+01
DAV: 5 -0.956054078339E+03 -0.40176E+00 -0.40122E+00 3201 0.320E+00 0.812E+01
DAV: 6 -0.848033601340E+03 0.10802E+03 -0.47094E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847571775146E+03 0.46183E+00 -0.14377E+01 3543 0.605E+00 0.146E+01
DAV: 8 -0.847234760754E+03 0.33701E+00 -0.95751E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.847189322439E+03 0.45438E-01 -0.41261E-01 3210 0.151E+00 0.857E-01
DAV: 10 -0.847195899153E+03 -0.65767E-02 -0.70010E-02 3120 0.594E-01 0.592E-01
DAV: 11 -0.847195763502E+03 0.13565E-03 -0.64359E-03 3120 0.206E-01 0.333E-01
DAV: 12 -0.847197224277E+03 -0.14608E-02 -0.70280E-03 3057 0.246E-01 0.116E-01
DAV: 13 -0.847200655172E+03 -0.34309E-02 -0.44292E-03 3192 0.212E-01 0.134E-01
DAV: 14 -0.847204608164E+03 -0.39530E-02 -0.27761E-03 3129 0.136E-01 0.938E-02
DAV: 15 -0.847209575864E+03 -0.49677E-02 -0.13018E-03 3048 0.883E-02 0.385E-02
DAV: 16 -0.847211691157E+03 -0.21153E-02 -0.38528E-04 3147 0.483E-02 0.374E-02
DAV: 17 -0.847212707474E+03 -0.10163E-02 -0.22100E-04 3111 0.349E-02 0.264E-02
DAV: 18 -0.847213412708E+03 -0.70523E-03 -0.28685E-05 2427 0.191E-02 0.138E-02
DAV: 19 -0.847213992426E+03 -0.57972E-03 -0.43315E-05 2733 0.221E-02 0.747E-03
DAV: 20 -0.847214078479E+03 -0.86054E-04 -0.31953E-05 2706 0.139E-02 0.682E-03
DAV: 21 -0.847214114052E+03 -0.35572E-04 -0.30871E-06 2004 0.404E-03 0.576E-03
DAV: 22 -0.847214136714E+03 -0.22663E-04 -0.22257E-06 1995 0.344E-03 0.253E-03
DAV: 23 -0.847214146443E+03 -0.97283E-05 -0.15939E-06 1977 0.322E-03
1 F= -.84721415E+03 E0= -.84721801E+03 d E =0.115958E-01