iterations/neb0_image09_iter73_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 0.422398300900E+04 0.42240E+04 -0.23877E+05 2901 0.117E+03
DAV: 2 -0.430363346918E+03 -0.46543E+04 -0.45558E+04 3366 0.329E+02
DAV: 3 -0.943028223630E+03 -0.51266E+03 -0.51050E+03 3120 0.117E+02
DAV: 4 -0.955253913440E+03 -0.12226E+02 -0.12181E+02 3183 0.195E+01
DAV: 5 -0.955656389236E+03 -0.40248E+00 -0.40194E+00 3174 0.321E+00 0.813E+01
DAV: 6 -0.847643793951E+03 0.10801E+03 -0.47165E+02 3057 0.348E+01 0.376E+01
DAV: 7 -0.847085227172E+03 0.55857E+00 -0.14665E+01 3507 0.624E+00 0.148E+01
DAV: 8 -0.846738377303E+03 0.34685E+00 -0.16519E+00 3228 0.352E+00 0.606E+00
DAV: 9 -0.846639290718E+03 0.99087E-01 -0.66405E-01 3201 0.194E+00 0.129E+00
DAV: 10 -0.846610220451E+03 0.29070E-01 -0.13540E-01 3300 0.117E+00 0.104E+00
DAV: 11 -0.846607237804E+03 0.29826E-02 -0.99289E-02 3741 0.912E-01 0.121E+00
DAV: 12 -0.846602173854E+03 0.50640E-02 -0.14745E-01 3813 0.782E-01 0.745E-01
DAV: 13 -0.846587013780E+03 0.15160E-01 -0.10096E-01 3237 0.741E-01 0.574E-01
DAV: 14 -0.846583393301E+03 0.36205E-02 -0.21037E-02 3489 0.319E-01 0.275E-01
DAV: 15 -0.846583211583E+03 0.18172E-03 -0.12427E-02 3165 0.322E-01 0.439E-01
DAV: 16 -0.846580786919E+03 0.24247E-02 -0.11311E-02 3183 0.256E-01 0.178E-01
DAV: 17 -0.846582118190E+03 -0.13313E-02 -0.37970E-03 3102 0.138E-01 0.178E-01
DAV: 18 -0.846583879855E+03 -0.17617E-02 -0.22116E-03 3156 0.132E-01 0.956E-02
DAV: 19 -0.846588032845E+03 -0.41530E-02 -0.22402E-03 3075 0.133E-01 0.175E-01
DAV: 20 -0.846589792898E+03 -0.17601E-02 -0.12622E-03 3237 0.955E-02 0.688E-02
DAV: 21 -0.846591367088E+03 -0.15742E-02 -0.45366E-04 3084 0.435E-02 0.478E-02
DAV: 22 -0.846592797626E+03 -0.14305E-02 -0.15700E-04 3048 0.295E-02 0.295E-02
DAV: 23 -0.846593455601E+03 -0.65797E-03 -0.10989E-04 2751 0.271E-02 0.279E-02
DAV: 24 -0.846594051623E+03 -0.59602E-03 -0.77172E-05 2832 0.197E-02 0.157E-02
DAV: 25 -0.846594293091E+03 -0.24147E-03 -0.18335E-05 1995 0.122E-02 0.101E-02
DAV: 26 -0.846594420942E+03 -0.12785E-03 -0.14849E-05 2049 0.111E-02 0.585E-03
DAV: 27 -0.846594495971E+03 -0.75029E-04 -0.78940E-06 1968 0.680E-03 0.493E-03
DAV: 28 -0.846594533760E+03 -0.37789E-04 -0.34778E-06 1959 0.448E-03 0.295E-03
DAV: 29 -0.846594546137E+03 -0.12378E-04 -0.16066E-06 1995 0.329E-03 0.198E-03
DAV: 30 -0.846594552748E+03 -0.66103E-05 -0.11850E-06 1950 0.293E-03
1 F= -.84659455E+03 E0= -.84664497E+03 d E =0.151251E+00