iterations/neb0_image03_iter17_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 0.422974774670E+04 0.42297E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.428831161395E+03 -0.46586E+04 -0.45616E+04 3357 0.329E+02
DAV: 3 -0.942619032047E+03 -0.51379E+03 -0.51154E+03 3120 0.117E+02
DAV: 4 -0.954923966504E+03 -0.12305E+02 -0.12258E+02 3192 0.196E+01
DAV: 5 -0.955329143276E+03 -0.40518E+00 -0.40462E+00 3183 0.321E+00 0.811E+01
DAV: 6 -0.847032148552E+03 0.10830E+03 -0.47196E+02 3048 0.348E+01 0.376E+01
DAV: 7 -0.846577064876E+03 0.45508E+00 -0.14423E+01 3525 0.610E+00 0.146E+01
DAV: 8 -0.846253037040E+03 0.32403E+00 -0.94665E-01 3165 0.233E+00 0.598E+00
DAV: 9 -0.846216269424E+03 0.36768E-01 -0.41818E-01 3192 0.152E+00 0.863E-01
DAV: 10 -0.846222853007E+03 -0.65836E-02 -0.69544E-02 3138 0.590E-01 0.592E-01
DAV: 11 -0.846222648527E+03 0.20448E-03 -0.71297E-03 3120 0.212E-01 0.332E-01
DAV: 12 -0.846223484555E+03 -0.83603E-03 -0.58612E-03 3057 0.229E-01 0.115E-01
DAV: 13 -0.846226289059E+03 -0.28045E-02 -0.40661E-03 3147 0.208E-01 0.128E-01
DAV: 14 -0.846230029359E+03 -0.37403E-02 -0.27166E-03 3075 0.137E-01 0.865E-02
DAV: 15 -0.846234278441E+03 -0.42491E-02 -0.11565E-03 3138 0.906E-02 0.391E-02
DAV: 16 -0.846236302778E+03 -0.20243E-02 -0.36303E-04 3111 0.503E-02 0.358E-02
DAV: 17 -0.846237288692E+03 -0.98591E-03 -0.25307E-04 3120 0.366E-02 0.260E-02
DAV: 18 -0.846237961116E+03 -0.67242E-03 -0.30935E-05 2472 0.212E-02 0.123E-02
DAV: 19 -0.846238493239E+03 -0.53212E-03 -0.44016E-05 2751 0.220E-02 0.661E-03
DAV: 20 -0.846238583598E+03 -0.90359E-04 -0.25447E-05 2499 0.125E-02 0.617E-03
DAV: 21 -0.846238625788E+03 -0.42190E-04 -0.32240E-06 1977 0.424E-03 0.532E-03
DAV: 22 -0.846238650651E+03 -0.24863E-04 -0.23164E-06 1995 0.339E-03 0.233E-03
DAV: 23 -0.846238660316E+03 -0.96652E-05 -0.15027E-06 1977 0.313E-03
1 F= -.84623866E+03 E0= -.84624253E+03 d E =0.115959E-01