./iterations/neb0_image07_iter68_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 0.423804422555E+04 0.42380E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428982268562E+03 -0.46670E+04 -0.45689E+04 3375 0.329E+02
DAV: 3 -0.942809161408E+03 -0.51383E+03 -0.51163E+03 3120 0.117E+02
DAV: 4 -0.955042028252E+03 -0.12233E+02 -0.12188E+02 3192 0.195E+01
DAV: 5 -0.955437284564E+03 -0.39526E+00 -0.39473E+00 3192 0.318E+00 0.812E+01
DAV: 6 -0.847542328782E+03 0.10789E+03 -0.47091E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846830577334E+03 0.71175E+00 -0.14953E+01 3516 0.662E+00 0.149E+01
DAV: 8 -0.846569513713E+03 0.26106E+00 -0.25415E+00 3165 0.355E+00 0.599E+00
DAV: 9 -0.846452293667E+03 0.11722E+00 -0.69380E-01 3219 0.194E+00 0.140E+00
DAV: 10 -0.846463940054E+03 -0.11646E-01 -0.20982E-01 3507 0.136E+00 0.172E+00
DAV: 11 -0.846406104413E+03 0.57836E-01 -0.38521E-02 3471 0.794E-01 0.114E+00
DAV: 12 -0.846413478083E+03 -0.73737E-02 -0.14101E-01 3345 0.594E-01 0.135E+00
DAV: 13 -0.846393227881E+03 0.20250E-01 -0.33774E-02 3318 0.607E-01 0.788E-01
DAV: 14 -0.846388366887E+03 0.48610E-02 -0.34106E-02 3642 0.349E-01 0.347E-01
DAV: 15 -0.846387149776E+03 0.12171E-02 -0.24311E-02 3192 0.402E-01 0.562E-01
DAV: 16 -0.846384226974E+03 0.29228E-02 -0.88391E-03 3084 0.241E-01 0.439E-01
DAV: 17 -0.846384136974E+03 0.90000E-04 -0.57691E-03 3093 0.160E-01 0.363E-01
DAV: 18 -0.846384143150E+03 -0.61765E-05 -0.30980E-03 3561 0.113E-01 0.135E-01
DAV: 19 -0.846386506214E+03 -0.23631E-02 -0.21106E-03 3156 0.135E-01 0.124E-01
DAV: 20 -0.846389960413E+03 -0.34542E-02 -0.15585E-03 3048 0.902E-02 0.914E-02
DAV: 21 -0.846392684310E+03 -0.27239E-02 -0.85637E-04 3174 0.721E-02 0.127E-01
DAV: 22 -0.846393798514E+03 -0.11142E-02 -0.54862E-04 3138 0.452E-02 0.456E-02
DAV: 23 -0.846395069837E+03 -0.12713E-02 -0.11364E-04 3093 0.241E-02 0.272E-02
DAV: 24 -0.846395826118E+03 -0.75628E-03 -0.35842E-05 2481 0.186E-02 0.199E-02
DAV: 25 -0.846396290380E+03 -0.46426E-03 -0.30409E-05 2400 0.172E-02 0.924E-03
DAV: 26 -0.846396466113E+03 -0.17573E-03 -0.14564E-05 1986 0.120E-02 0.622E-03
DAV: 27 -0.846396530354E+03 -0.64241E-04 -0.71399E-06 1986 0.803E-03 0.507E-03
DAV: 28 -0.846396561988E+03 -0.31633E-04 -0.34185E-06 1977 0.392E-03 0.376E-03
DAV: 29 -0.846396572071E+03 -0.10083E-04 -0.13686E-06 1986 0.220E-03 0.224E-03
DAV: 30 -0.846396581659E+03 -0.95882E-05 -0.88005E-07 1950 0.273E-03
1 F= -.84639658E+03 E0= -.84644588E+03 d E =0.147884E+00