iterations/neb0_image05_iter73_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 0.422700118911E+04 0.42270E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428485280799E+03 -0.46555E+04 -0.45592E+04 3366 0.329E+02
DAV: 3 -0.942473337331E+03 -0.51399E+03 -0.51173E+03 3120 0.117E+02
DAV: 4 -0.954795511248E+03 -0.12322E+02 -0.12276E+02 3201 0.196E+01
DAV: 5 -0.955195045219E+03 -0.39953E+00 -0.39902E+00 3201 0.319E+00 0.811E+01
DAV: 6 -0.847180591858E+03 0.10801E+03 -0.46978E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846679487891E+03 0.50110E+00 -0.14723E+01 3552 0.633E+00 0.146E+01
DAV: 8 -0.846304873300E+03 0.37461E+00 -0.15883E+00 3435 0.326E+00 0.616E+00
DAV: 9 -0.846212334115E+03 0.92539E-01 -0.64007E-01 3183 0.193E+00 0.115E+00
DAV: 10 -0.846198469661E+03 0.13864E-01 -0.15742E-01 3138 0.854E-01 0.778E-01
DAV: 11 -0.846186538218E+03 0.11931E-01 -0.22374E-02 3174 0.454E-01 0.483E-01
DAV: 12 -0.846183976878E+03 0.25613E-02 -0.17807E-02 4200 0.570E-01 0.763E-01
DAV: 13 -0.846176757274E+03 0.72196E-02 -0.94829E-03 3372 0.254E-01 0.332E-01
DAV: 14 -0.846175165463E+03 0.15918E-02 -0.50467E-03 3039 0.158E-01 0.186E-01
DAV: 15 -0.846175400305E+03 -0.23484E-03 -0.34574E-03 3039 0.198E-01 0.124E-01
DAV: 16 -0.846179231348E+03 -0.38310E-02 -0.28921E-03 3237 0.236E-01 0.953E-02
DAV: 17 -0.846180814214E+03 -0.15829E-02 -0.18078E-03 3219 0.162E-01 0.998E-02
DAV: 18 -0.846180854703E+03 -0.40488E-04 -0.64071E-04 3111 0.478E-02 0.104E-01
DAV: 19 -0.846180994885E+03 -0.14018E-03 -0.17401E-05 2067 0.897E-03 0.999E-02
DAV: 20 -0.846182985991E+03 -0.19911E-02 -0.47489E-03 3075 0.145E-01 0.264E-01
DAV: 21 -0.846183392709E+03 -0.40672E-03 -0.47005E-04 3129 0.458E-02 0.255E-01
DAV: 22 -0.846184925521E+03 -0.15328E-02 -0.12682E-03 3066 0.636E-02 0.423E-01
DAV: 23 -0.846185616009E+03 -0.69049E-03 -0.28430E-04 3102 0.322E-02 0.504E-01
DAV: 24 -0.846184935219E+03 0.68079E-03 -0.76895E-04 3048 0.627E-02 0.338E-01
DAV: 25 -0.846185236844E+03 -0.30162E-03 -0.22812E-03 3075 0.108E-01 0.144E-01
DAV: 26 -0.846186171327E+03 -0.93448E-03 -0.13477E-03 3147 0.819E-02 0.103E-01
DAV: 27 -0.846186715068E+03 -0.54374E-03 -0.16759E-03 3111 0.760E-02 0.257E-01
DAV: 28 -0.846187542040E+03 -0.82697E-03 -0.15177E-04 4281 0.836E-02 0.238E-01
DAV: 29 -0.846187662865E+03 -0.12083E-03 -0.11317E-03 3129 0.791E-02 0.894E-02
DAV: 30 -0.846187689494E+03 -0.26629E-04 -0.42454E-04 3120 0.427E-02 0.417E-02
DAV: 31 -0.846187739723E+03 -0.50229E-04 -0.16127E-04 3084 0.283E-02 0.518E-02
DAV: 32 -0.846187776683E+03 -0.36960E-04 -0.32074E-04 3093 0.443E-02 0.541E-02
DAV: 33 -0.846187819478E+03 -0.42795E-04 -0.10086E-04 3129 0.174E-02 0.725E-02
DAV: 34 -0.846187804588E+03 0.14890E-04 -0.14956E-04 3003 0.295E-02 0.161E-02
DAV: 35 -0.846187822738E+03 -0.18150E-04 -0.97353E-06 2139 0.223E-02 0.872E-03
DAV: 36 -0.846187851052E+03 -0.28314E-04 -0.14765E-04 3093 0.278E-02 0.383E-02
DAV: 37 -0.846187840657E+03 0.10395E-04 -0.52902E-05 2931 0.140E-02 0.644E-03
DAV: 38 -0.846187842025E+03 -0.13686E-05 -0.11239E-05 1977 0.657E-03
1 F= -.84618784E+03 E0= -.84620292E+03 d E =0.452420E-01