iterations/neb0_image07_iter32_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 0.423624446730E+04 0.42362E+04 -0.23860E+05 2892 0.117E+03
DAV: 2 -0.425132125079E+03 -0.46614E+04 -0.45634E+04 3348 0.329E+02
DAV: 3 -0.942337788681E+03 -0.51721E+03 -0.51493E+03 3120 0.118E+02
DAV: 4 -0.954774101629E+03 -0.12436E+02 -0.12390E+02 3201 0.196E+01
DAV: 5 -0.955172650260E+03 -0.39855E+00 -0.39802E+00 3192 0.318E+00 0.812E+01
DAV: 6 -0.847153127975E+03 0.10802E+03 -0.47053E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846671836183E+03 0.48129E+00 -0.14538E+01 3525 0.606E+00 0.146E+01
DAV: 8 -0.846308247977E+03 0.36359E+00 -0.95239E-01 3156 0.234E+00 0.596E+00
DAV: 9 -0.846223674848E+03 0.84573E-01 -0.43157E-01 3165 0.156E+00 0.996E-01
DAV: 10 -0.846227671403E+03 -0.39966E-02 -0.95615E-02 3534 0.931E-01 0.144E+00
DAV: 11 -0.846187840653E+03 0.39831E-01 -0.27464E-02 3507 0.540E-01 0.854E-01
DAV: 12 -0.846182723576E+03 0.51171E-02 -0.12288E-02 3165 0.266E-01 0.713E-01
DAV: 13 -0.846176955200E+03 0.57684E-02 -0.18318E-02 3714 0.272E-01 0.558E-01
DAV: 14 -0.846168259967E+03 0.86952E-02 -0.36520E-02 3741 0.511E-01 0.602E-01
DAV: 15 -0.846164774545E+03 0.34854E-02 -0.20611E-02 3219 0.263E-01 0.293E-01
DAV: 16 -0.846163063469E+03 0.17111E-02 -0.86358E-03 3120 0.309E-01 0.340E-01
DAV: 17 -0.846162714263E+03 0.34921E-03 -0.44599E-03 3174 0.141E-01 0.217E-01
DAV: 18 -0.846164222889E+03 -0.15086E-02 -0.37005E-03 3129 0.142E-01 0.187E-01
DAV: 19 -0.846166248359E+03 -0.20255E-02 -0.22549E-03 3246 0.148E-01 0.132E-01
DAV: 20 -0.846169446069E+03 -0.31977E-02 -0.25987E-03 3183 0.151E-01 0.106E-01
DAV: 21 -0.846170828524E+03 -0.13825E-02 -0.95662E-04 3129 0.673E-02 0.969E-02
DAV: 22 -0.846172007316E+03 -0.11788E-02 -0.48345E-04 3129 0.478E-02 0.664E-02
DAV: 23 -0.846173422337E+03 -0.14150E-02 -0.21984E-04 3120 0.407E-02 0.267E-02
DAV: 24 -0.846174752384E+03 -0.13300E-02 -0.13822E-04 3084 0.331E-02 0.274E-02
DAV: 25 -0.846175031678E+03 -0.27929E-03 -0.78354E-05 3021 0.190E-02 0.208E-02
DAV: 26 -0.846175261919E+03 -0.23024E-03 -0.15387E-05 1977 0.102E-02 0.115E-02
DAV: 27 -0.846175487040E+03 -0.22512E-03 -0.24233E-05 2148 0.114E-02 0.115E-02
DAV: 28 -0.846175544435E+03 -0.57395E-04 -0.86426E-06 1986 0.861E-03 0.413E-03
DAV: 29 -0.846175563296E+03 -0.18860E-04 -0.38040E-06 1995 0.410E-03 0.343E-03
DAV: 30 -0.846175572871E+03 -0.95752E-05 -0.98581E-07 1986 0.241E-03
1 F= -.84617557E+03 E0= -.84622177E+03 d E =0.138579E+00