./iterations/neb0_image02_iter42_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 0.423329921274E+04 0.42333E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430527142947E+03 -0.46638E+04 -0.45628E+04 3366 0.329E+02
DAV: 3 -0.943369106584E+03 -0.51284E+03 -0.51064E+03 3120 0.117E+02
DAV: 4 -0.955565745645E+03 -0.12197E+02 -0.12151E+02 3183 0.195E+01
DAV: 5 -0.955966249455E+03 -0.40050E+00 -0.39996E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847879182283E+03 0.10809E+03 -0.47085E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847415769019E+03 0.46341E+00 -0.14435E+01 3525 0.609E+00 0.146E+01
DAV: 8 -0.847083110349E+03 0.33266E+00 -0.96040E-01 3183 0.236E+00 0.593E+00
DAV: 9 -0.847038261221E+03 0.44849E-01 -0.40794E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847045500402E+03 -0.72392E-02 -0.73153E-02 3111 0.606E-01 0.594E-01
DAV: 11 -0.847045678549E+03 -0.17815E-03 -0.66730E-03 3120 0.208E-01 0.340E-01
DAV: 12 -0.847047352397E+03 -0.16738E-02 -0.70143E-03 3039 0.240E-01 0.119E-01
DAV: 13 -0.847050871036E+03 -0.35186E-02 -0.43418E-03 3246 0.209E-01 0.135E-01
DAV: 14 -0.847055008178E+03 -0.41371E-02 -0.29201E-03 3093 0.143E-01 0.944E-02
DAV: 15 -0.847059677301E+03 -0.46691E-02 -0.11232E-03 3147 0.829E-02 0.339E-02
DAV: 16 -0.847062131343E+03 -0.24540E-02 -0.43837E-04 3111 0.485E-02 0.368E-02
DAV: 17 -0.847063219113E+03 -0.10878E-02 -0.20708E-04 3093 0.359E-02 0.250E-02
DAV: 18 -0.847063894583E+03 -0.67547E-03 -0.29817E-05 2418 0.190E-02 0.136E-02
DAV: 19 -0.847064458234E+03 -0.56365E-03 -0.40000E-05 2670 0.215E-02 0.692E-03
DAV: 20 -0.847064561842E+03 -0.10361E-03 -0.30677E-05 2652 0.141E-02 0.650E-03
DAV: 21 -0.847064601260E+03 -0.39418E-04 -0.33302E-06 1986 0.451E-03 0.576E-03
DAV: 22 -0.847064621815E+03 -0.20555E-04 -0.21131E-06 1995 0.344E-03 0.265E-03
DAV: 23 -0.847064630014E+03 -0.81993E-05 -0.16705E-06 1986 0.311E-03
1 F= -.84706463E+03 E0= -.84706850E+03 d E =0.115958E-01