iterations/neb0_image01_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 0.423235335921E+04 0.42324E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430640980821E+03 -0.46630E+04 -0.45601E+04 3366 0.329E+02
DAV: 3 -0.943511658524E+03 -0.51287E+03 -0.51065E+03 3120 0.117E+02
DAV: 4 -0.955717918627E+03 -0.12206E+02 -0.12162E+02 3192 0.195E+01
DAV: 5 -0.956112917742E+03 -0.39500E+00 -0.39448E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848058523485E+03 0.10805E+03 -0.47088E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847592030760E+03 0.46649E+00 -0.14398E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847254073025E+03 0.33796E+00 -0.95965E-01 3156 0.237E+00 0.592E+00
DAV: 9 -0.847207496309E+03 0.46577E-01 -0.41066E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847213893867E+03 -0.63976E-02 -0.70170E-02 3147 0.594E-01 0.589E-01
DAV: 11 -0.847213743531E+03 0.15034E-03 -0.64525E-03 3120 0.208E-01 0.331E-01
DAV: 12 -0.847215257393E+03 -0.15139E-02 -0.70429E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847218677576E+03 -0.34202E-02 -0.43509E-03 3210 0.208E-01 0.135E-01
DAV: 14 -0.847222698876E+03 -0.40213E-02 -0.27960E-03 3102 0.137E-01 0.936E-02
DAV: 15 -0.847227607662E+03 -0.49088E-02 -0.12196E-03 3048 0.868E-02 0.359E-02
DAV: 16 -0.847229820440E+03 -0.22128E-02 -0.40670E-04 3138 0.476E-02 0.367E-02
DAV: 17 -0.847230868186E+03 -0.10477E-02 -0.18997E-04 3084 0.332E-02 0.249E-02
DAV: 18 -0.847231599840E+03 -0.73165E-03 -0.27506E-05 2364 0.184E-02 0.133E-02
DAV: 19 -0.847232153120E+03 -0.55328E-03 -0.40187E-05 2688 0.209E-02 0.720E-03
DAV: 20 -0.847232249126E+03 -0.96006E-04 -0.31838E-05 2670 0.144E-02 0.679E-03
DAV: 21 -0.847232281974E+03 -0.32848E-04 -0.33938E-06 1995 0.429E-03 0.590E-03
DAV: 22 -0.847232301660E+03 -0.19686E-04 -0.20486E-06 1995 0.335E-03 0.274E-03
DAV: 23 -0.847232310029E+03 -0.83686E-05 -0.15997E-06 1977 0.305E-03
1 F= -.84723231E+03 E0= -.84723618E+03 d E =0.115958E-01