iterations/neb0_image01_iter76_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 0.423256700209E+04 0.42326E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430613947097E+03 -0.46632E+04 -0.45604E+04 3366 0.329E+02
DAV: 3 -0.943523817103E+03 -0.51291E+03 -0.51069E+03 3120 0.117E+02
DAV: 4 -0.955723688541E+03 -0.12200E+02 -0.12155E+02 3183 0.195E+01
DAV: 5 -0.956124620435E+03 -0.40093E+00 -0.40040E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.848062999002E+03 0.10806E+03 -0.47087E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847594757290E+03 0.46824E+00 -0.14402E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847256122902E+03 0.33863E+00 -0.95735E-01 3147 0.236E+00 0.593E+00
DAV: 9 -0.847209077035E+03 0.47046E-01 -0.41142E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847215445113E+03 -0.63681E-02 -0.70302E-02 3156 0.594E-01 0.588E-01
DAV: 11 -0.847215264360E+03 0.18075E-03 -0.64319E-03 3120 0.207E-01 0.331E-01
DAV: 12 -0.847216747164E+03 -0.14828E-02 -0.71035E-03 3057 0.244E-01 0.117E-01
DAV: 13 -0.847220159194E+03 -0.34120E-02 -0.43592E-03 3201 0.208E-01 0.135E-01
DAV: 14 -0.847224185915E+03 -0.40267E-02 -0.28014E-03 3111 0.138E-01 0.939E-02
DAV: 15 -0.847229138928E+03 -0.49530E-02 -0.12321E-03 3048 0.872E-02 0.361E-02
DAV: 16 -0.847231354607E+03 -0.22157E-02 -0.40779E-04 3138 0.478E-02 0.368E-02
DAV: 17 -0.847232400345E+03 -0.10457E-02 -0.19104E-04 3084 0.333E-02 0.249E-02
DAV: 18 -0.847233130911E+03 -0.73057E-03 -0.27395E-05 2346 0.183E-02 0.134E-02
DAV: 19 -0.847233689215E+03 -0.55830E-03 -0.40281E-05 2688 0.210E-02 0.731E-03
DAV: 20 -0.847233784827E+03 -0.95612E-04 -0.32902E-05 2706 0.146E-02 0.691E-03
DAV: 21 -0.847233817257E+03 -0.32430E-04 -0.33907E-06 2004 0.426E-03 0.598E-03
DAV: 22 -0.847233836942E+03 -0.19685E-04 -0.20129E-06 1995 0.330E-03 0.283E-03
DAV: 23 -0.847233845664E+03 -0.87224E-05 -0.16576E-06 1977 0.310E-03
1 F= -.84723385E+03 E0= -.84723771E+03 d E =0.115958E-01