iterations/neb0_image06_iter82_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 0.423817435625E+04 0.42382E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.426824365151E+03 -0.46650E+04 -0.45672E+04 3366 0.329E+02
DAV: 3 -0.942266786579E+03 -0.51544E+03 -0.51320E+03 3120 0.118E+02
DAV: 4 -0.954598744818E+03 -0.12332E+02 -0.12286E+02 3192 0.196E+01
DAV: 5 -0.955004428408E+03 -0.40568E+00 -0.40516E+00 3183 0.322E+00 0.810E+01
DAV: 6 -0.847203819640E+03 0.10780E+03 -0.46983E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846688676422E+03 0.51514E+00 -0.14645E+01 3534 0.638E+00 0.147E+01
DAV: 8 -0.846355213147E+03 0.33346E+00 -0.12354E+00 3138 0.259E+00 0.586E+00
DAV: 9 -0.846289370019E+03 0.65843E-01 -0.50809E-01 3174 0.163E+00 0.957E-01
DAV: 10 -0.846285912659E+03 0.34574E-02 -0.56983E-02 3174 0.547E-01 0.680E-01
DAV: 11 -0.846280643363E+03 0.52693E-02 -0.15676E-02 3129 0.296E-01 0.344E-01
DAV: 12 -0.846277155373E+03 0.34880E-02 -0.38615E-03 3165 0.213E-01 0.131E-01
DAV: 13 -0.846277102899E+03 0.52475E-04 -0.48960E-03 3012 0.231E-01 0.128E-01
DAV: 14 -0.846282274768E+03 -0.51719E-02 -0.33613E-03 3066 0.160E-01 0.636E-02
DAV: 15 -0.846285913093E+03 -0.36383E-02 -0.10445E-03 3093 0.827E-02 0.466E-02
DAV: 16 -0.846287564469E+03 -0.16514E-02 -0.22282E-04 3120 0.333E-02 0.374E-02
DAV: 17 -0.846289073446E+03 -0.15090E-02 -0.84345E-05 2850 0.280E-02 0.185E-02
DAV: 18 -0.846289915206E+03 -0.84176E-03 -0.43924E-05 2760 0.202E-02 0.129E-02
DAV: 19 -0.846290460657E+03 -0.54545E-03 -0.37810E-05 2634 0.171E-02 0.600E-03
DAV: 20 -0.846290628212E+03 -0.16756E-03 -0.10611E-05 1995 0.109E-02 0.558E-03
DAV: 21 -0.846290719705E+03 -0.91493E-04 -0.76385E-06 2013 0.674E-03 0.390E-03
DAV: 22 -0.846290752274E+03 -0.32569E-04 -0.31679E-06 1986 0.405E-03 0.199E-03
DAV: 23 -0.846290757129E+03 -0.48548E-05 -0.15576E-06 2031 0.273E-03
1 F= -.84629076E+03 E0= -.84629480E+03 d E =0.121355E-01