./iterations/neb0_image03_iter27_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 0.423296708403E+04 0.42330E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.428101347764E+03 -0.46611E+04 -0.45629E+04 3348 0.329E+02
DAV: 3 -0.942751853433E+03 -0.51465E+03 -0.51241E+03 3120 0.118E+02
DAV: 4 -0.955097461864E+03 -0.12346E+02 -0.12299E+02 3183 0.196E+01
DAV: 5 -0.955505171474E+03 -0.40771E+00 -0.40717E+00 3201 0.322E+00 0.812E+01
DAV: 6 -0.847350783943E+03 0.10815E+03 -0.47108E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846881175240E+03 0.46961E+00 -0.14356E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846552417482E+03 0.32876E+00 -0.95952E-01 3165 0.238E+00 0.595E+00
DAV: 9 -0.846511404753E+03 0.41013E-01 -0.41062E-01 3183 0.152E+00 0.858E-01
DAV: 10 -0.846518439153E+03 -0.70344E-02 -0.72337E-02 3111 0.605E-01 0.599E-01
DAV: 11 -0.846518498980E+03 -0.59827E-04 -0.66340E-03 3111 0.210E-01 0.341E-01
DAV: 12 -0.846519768790E+03 -0.12698E-02 -0.66825E-03 3048 0.241E-01 0.117E-01
DAV: 13 -0.846523051658E+03 -0.32829E-02 -0.42822E-03 3219 0.211E-01 0.132E-01
DAV: 14 -0.846527035112E+03 -0.39835E-02 -0.29022E-03 3093 0.142E-01 0.928E-02
DAV: 15 -0.846531532043E+03 -0.44969E-02 -0.11230E-03 3102 0.868E-02 0.351E-02
DAV: 16 -0.846533831991E+03 -0.22999E-02 -0.41557E-04 3093 0.493E-02 0.364E-02
DAV: 17 -0.846534918690E+03 -0.10867E-02 -0.22322E-04 3102 0.369E-02 0.250E-02
DAV: 18 -0.846535577686E+03 -0.65900E-03 -0.29431E-05 2490 0.195E-02 0.135E-02
DAV: 19 -0.846536121304E+03 -0.54362E-03 -0.40766E-05 2706 0.216E-02 0.669E-03
DAV: 20 -0.846536216912E+03 -0.95608E-04 -0.27777E-05 2526 0.133E-02 0.634E-03
DAV: 21 -0.846536260289E+03 -0.43377E-04 -0.35230E-06 2004 0.475E-03 0.551E-03
DAV: 22 -0.846536283326E+03 -0.23036E-04 -0.23480E-06 1995 0.372E-03 0.253E-03
DAV: 23 -0.846536291484E+03 -0.81587E-05 -0.17369E-06 1995 0.319E-03
1 F= -.84653629E+03 E0= -.84654016E+03 d E =0.115959E-01