iterations/neb0_image08_iter67_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 0.423683153094E+04 0.42368E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.429998477004E+03 -0.46668E+04 -0.45681E+04 3378 0.329E+02
DAV: 3 -0.942989671951E+03 -0.51299E+03 -0.51084E+03 3120 0.117E+02
DAV: 4 -0.955162365427E+03 -0.12173E+02 -0.12128E+02 3183 0.195E+01
DAV: 5 -0.955561494526E+03 -0.39913E+00 -0.39859E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.847585443976E+03 0.10798E+03 -0.47143E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.846987215191E+03 0.59823E+00 -0.14810E+01 3516 0.638E+00 0.148E+01
DAV: 8 -0.846663365544E+03 0.32385E+00 -0.17462E+00 3183 0.343E+00 0.604E+00
DAV: 9 -0.846598189066E+03 0.65176E-01 -0.81576E-01 3579 0.229E+00 0.154E+00
DAV: 10 -0.846548359576E+03 0.49829E-01 -0.15823E-01 3363 0.102E+00 0.132E+00
DAV: 11 -0.846510589795E+03 0.37770E-01 -0.72457E-02 3453 0.925E-01 0.926E-01
DAV: 12 -0.846509039997E+03 0.15498E-02 -0.97834E-02 3642 0.614E-01 0.814E-01
DAV: 13 -0.846499194518E+03 0.98455E-02 -0.13957E-02 3372 0.479E-01 0.561E-01
DAV: 14 -0.846497980105E+03 0.12144E-02 -0.40007E-02 3615 0.373E-01 0.404E-01
DAV: 15 -0.846493876175E+03 0.41039E-02 -0.15692E-02 3102 0.382E-01 0.324E-01
DAV: 16 -0.846494078287E+03 -0.20211E-03 -0.17518E-02 3309 0.234E-01 0.410E-01
DAV: 17 -0.846492974699E+03 0.11036E-02 -0.78343E-03 3057 0.201E-01 0.181E-01
DAV: 18 -0.846494068212E+03 -0.10935E-02 -0.28226E-03 3075 0.111E-01 0.114E-01
DAV: 19 -0.846497238666E+03 -0.31705E-02 -0.21727E-03 3057 0.128E-01 0.124E-01
DAV: 20 -0.846501307510E+03 -0.40688E-02 -0.17010E-03 3075 0.106E-01 0.649E-02
DAV: 21 -0.846503520155E+03 -0.22126E-02 -0.55860E-04 3093 0.580E-02 0.440E-02
DAV: 22 -0.846504538816E+03 -0.10187E-02 -0.17767E-04 3102 0.301E-02 0.360E-02
DAV: 23 -0.846505145976E+03 -0.60716E-03 -0.59230E-05 2895 0.194E-02 0.242E-02
DAV: 24 -0.846505767655E+03 -0.62168E-03 -0.50642E-05 2607 0.211E-02 0.182E-02
DAV: 25 -0.846506140452E+03 -0.37280E-03 -0.40671E-05 2112 0.207E-02 0.993E-03
DAV: 26 -0.846506288358E+03 -0.14791E-03 -0.19784E-05 2040 0.108E-02 0.916E-03
DAV: 27 -0.846506329338E+03 -0.40980E-04 -0.48698E-06 2013 0.454E-03 0.670E-03
DAV: 28 -0.846506391546E+03 -0.62208E-04 -0.35557E-06 1959 0.381E-03 0.335E-03
DAV: 29 -0.846506430692E+03 -0.39146E-04 -0.20442E-06 1968 0.432E-03 0.238E-03
DAV: 30 -0.846506443516E+03 -0.12824E-04 -0.25675E-06 1986 0.487E-03 0.209E-03
DAV: 31 -0.846506447374E+03 -0.38585E-05 -0.82621E-07 1995 0.209E-03
1 F= -.84650645E+03 E0= -.84655652E+03 d E =0.150216E+00