./iterations/neb0_image01_iter54_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 0.423177246040E+04 0.42318E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430668786189E+03 -0.46624E+04 -0.45594E+04 3360 0.329E+02
DAV: 3 -0.943495282882E+03 -0.51283E+03 -0.51061E+03 3120 0.117E+02
DAV: 4 -0.955713427906E+03 -0.12218E+02 -0.12173E+02 3192 0.195E+01
DAV: 5 -0.956108625041E+03 -0.39520E+00 -0.39466E+00 3192 0.318E+00 0.812E+01
DAV: 6 -0.848046862259E+03 0.10806E+03 -0.47101E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847580144424E+03 0.46672E+00 -0.14375E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847243376568E+03 0.33677E+00 -0.95444E-01 3147 0.236E+00 0.593E+00
DAV: 9 -0.847197857527E+03 0.45519E-01 -0.41086E-01 3192 0.151E+00 0.858E-01
DAV: 10 -0.847204376926E+03 -0.65194E-02 -0.70611E-02 3120 0.596E-01 0.588E-01
DAV: 11 -0.847204203720E+03 0.17321E-03 -0.65193E-03 3120 0.208E-01 0.331E-01
DAV: 12 -0.847205678580E+03 -0.14749E-02 -0.70344E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847209079063E+03 -0.34005E-02 -0.43260E-03 3201 0.209E-01 0.134E-01
DAV: 14 -0.847213072298E+03 -0.39932E-02 -0.28215E-03 3120 0.138E-01 0.939E-02
DAV: 15 -0.847217989772E+03 -0.49175E-02 -0.12429E-03 3048 0.882E-02 0.365E-02
DAV: 16 -0.847220158482E+03 -0.21687E-02 -0.40160E-04 3147 0.477E-02 0.366E-02
DAV: 17 -0.847221204430E+03 -0.10459E-02 -0.19052E-04 3084 0.332E-02 0.247E-02
DAV: 18 -0.847221938046E+03 -0.73362E-03 -0.26836E-05 2364 0.182E-02 0.134E-02
DAV: 19 -0.847222492562E+03 -0.55452E-03 -0.39637E-05 2688 0.210E-02 0.736E-03
DAV: 20 -0.847222588413E+03 -0.95851E-04 -0.33436E-05 2724 0.147E-02 0.694E-03
DAV: 21 -0.847222620654E+03 -0.32241E-04 -0.34032E-06 2004 0.432E-03 0.600E-03
DAV: 22 -0.847222640373E+03 -0.19718E-04 -0.20566E-06 1995 0.338E-03 0.281E-03
DAV: 23 -0.847222648981E+03 -0.86086E-05 -0.16321E-06 1977 0.310E-03
1 F= -.84722265E+03 E0= -.84722651E+03 d E =0.115958E-01