iterations/neb0_image09_iter71_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 0.422403804875E+04 0.42240E+04 -0.23877E+05 2901 0.117E+03
DAV: 2 -0.430388447655E+03 -0.46544E+04 -0.45559E+04 3366 0.329E+02
DAV: 3 -0.943036390910E+03 -0.51265E+03 -0.51048E+03 3120 0.117E+02
DAV: 4 -0.955260536635E+03 -0.12224E+02 -0.12179E+02 3183 0.195E+01
DAV: 5 -0.955662950073E+03 -0.40241E+00 -0.40188E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847643849060E+03 0.10802E+03 -0.47170E+02 3057 0.348E+01 0.376E+01
DAV: 7 -0.847087663284E+03 0.55619E+00 -0.14664E+01 3516 0.624E+00 0.148E+01
DAV: 8 -0.846740220280E+03 0.34744E+00 -0.16490E+00 3237 0.352E+00 0.606E+00
DAV: 9 -0.846641980067E+03 0.98240E-01 -0.66258E-01 3201 0.194E+00 0.131E+00
DAV: 10 -0.846616011493E+03 0.25969E-01 -0.15148E-01 3291 0.119E+00 0.121E+00
DAV: 11 -0.846607469426E+03 0.85421E-02 -0.77883E-02 3669 0.832E-01 0.116E+00
DAV: 12 -0.846603751005E+03 0.37184E-02 -0.11183E-01 3795 0.684E-01 0.749E-01
DAV: 13 -0.846592968312E+03 0.10783E-01 -0.12965E-01 3372 0.801E-01 0.816E-01
DAV: 14 -0.846585315808E+03 0.76525E-02 -0.32388E-02 3588 0.397E-01 0.291E-01
DAV: 15 -0.846585600475E+03 -0.28467E-03 -0.17133E-02 3075 0.378E-01 0.474E-01
DAV: 16 -0.846582892189E+03 0.27083E-02 -0.79565E-03 3264 0.231E-01 0.266E-01
DAV: 17 -0.846583538621E+03 -0.64643E-03 -0.41382E-03 3066 0.155E-01 0.170E-01
DAV: 18 -0.846585327959E+03 -0.17893E-02 -0.21085E-03 3057 0.117E-01 0.122E-01
DAV: 19 -0.846589119741E+03 -0.37918E-02 -0.32113E-03 3255 0.153E-01 0.155E-01
DAV: 20 -0.846591199043E+03 -0.20793E-02 -0.12621E-03 3093 0.821E-02 0.106E-01
DAV: 21 -0.846592531833E+03 -0.13328E-02 -0.55771E-04 3093 0.577E-02 0.598E-02
DAV: 22 -0.846594054011E+03 -0.15222E-02 -0.26223E-04 3084 0.413E-02 0.402E-02
DAV: 23 -0.846595268093E+03 -0.12141E-02 -0.15071E-04 2931 0.300E-02 0.264E-02
DAV: 24 -0.846595914910E+03 -0.64682E-03 -0.96006E-05 2949 0.224E-02 0.159E-02
DAV: 25 -0.846596168244E+03 -0.25333E-03 -0.17101E-05 1986 0.125E-02 0.952E-03
DAV: 26 -0.846596306570E+03 -0.13833E-03 -0.11151E-05 2004 0.997E-03 0.759E-03
DAV: 27 -0.846596389072E+03 -0.82502E-04 -0.87628E-06 1959 0.783E-03 0.346E-03
DAV: 28 -0.846596429488E+03 -0.40416E-04 -0.40986E-06 1977 0.478E-03 0.344E-03
DAV: 29 -0.846596440484E+03 -0.10995E-04 -0.18915E-06 2004 0.318E-03 0.244E-03
DAV: 30 -0.846596446257E+03 -0.57738E-05 -0.10520E-06 1941 0.258E-03
1 F= -.84659645E+03 E0= -.84664686E+03 d E =0.151228E+00