./iterations/neb0_image05_iter58_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 0.422769454495E+04 0.42277E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428406281958E+03 -0.46561E+04 -0.45605E+04 3360 0.329E+02
DAV: 3 -0.942408844534E+03 -0.51400E+03 -0.51174E+03 3120 0.117E+02
DAV: 4 -0.954724787342E+03 -0.12316E+02 -0.12269E+02 3192 0.196E+01
DAV: 5 -0.955129816823E+03 -0.40503E+00 -0.40450E+00 3192 0.321E+00 0.811E+01
DAV: 6 -0.847033213098E+03 0.10810E+03 -0.46987E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846508458176E+03 0.52475E+00 -0.14690E+01 3552 0.617E+00 0.146E+01
DAV: 8 -0.846159373589E+03 0.34908E+00 -0.12332E+00 3426 0.307E+00 0.616E+00
DAV: 9 -0.846028750136E+03 0.13062E+00 -0.55033E-01 3471 0.252E+00 0.148E+00
DAV: 10 -0.846018437524E+03 0.10313E-01 -0.37631E-01 3219 0.111E+00 0.138E+00
DAV: 11 -0.845997175612E+03 0.21262E-01 -0.69315E-02 3210 0.550E-01 0.111E+00
DAV: 12 -0.845990313120E+03 0.68625E-02 -0.60132E-02 3903 0.490E-01 0.870E-01
DAV: 13 -0.845983569976E+03 0.67431E-02 -0.64603E-02 3201 0.497E-01 0.100E+00
DAV: 14 -0.845979533445E+03 0.40365E-02 -0.98644E-02 3669 0.496E-01 0.852E-01
DAV: 15 -0.845975896448E+03 0.36370E-02 -0.21772E-02 3570 0.390E-01 0.641E-01
DAV: 16 -0.845972365458E+03 0.35310E-02 -0.62376E-03 3345 0.279E-01 0.491E-01
DAV: 17 -0.845970816655E+03 0.15488E-02 -0.25516E-02 3372 0.254E-01 0.387E-01
DAV: 18 -0.845971122365E+03 -0.30571E-03 -0.48979E-03 3084 0.194E-01 0.259E-01
DAV: 19 -0.845972780384E+03 -0.16580E-02 -0.27763E-03 3021 0.136E-01 0.127E-01
DAV: 20 -0.845976556544E+03 -0.37762E-02 -0.21561E-03 3066 0.115E-01 0.995E-02
DAV: 21 -0.845979627695E+03 -0.30712E-02 -0.70752E-04 3084 0.657E-02 0.775E-02
DAV: 22 -0.845980758641E+03 -0.11309E-02 -0.19744E-04 3102 0.303E-02 0.459E-02
DAV: 23 -0.845982195778E+03 -0.14371E-02 -0.93391E-05 2985 0.229E-02 0.239E-02
DAV: 24 -0.845983264007E+03 -0.10682E-02 -0.77341E-05 2724 0.209E-02 0.228E-02
DAV: 25 -0.845983621335E+03 -0.35733E-03 -0.33166E-05 2085 0.138E-02 0.109E-02
DAV: 26 -0.845983856475E+03 -0.23514E-03 -0.21674E-05 2058 0.985E-03 0.135E-02
DAV: 27 -0.845983986890E+03 -0.13041E-03 -0.10192E-05 2022 0.735E-03 0.510E-03
DAV: 28 -0.845984039483E+03 -0.52593E-04 -0.50852E-06 1986 0.601E-03 0.231E-03
DAV: 29 -0.845984063484E+03 -0.24001E-04 -0.30310E-06 1968 0.449E-03 0.196E-03
DAV: 30 -0.845984067735E+03 -0.42511E-05 -0.12053E-06 2013 0.228E-03
1 F= -.84598407E+03 E0= -.84603091E+03 d E =0.140528E+00