iterations/neb0_image06_iter81_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 0.423810995089E+04 0.42381E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.426820798015E+03 -0.46649E+04 -0.45671E+04 3366 0.329E+02
DAV: 3 -0.942256291030E+03 -0.51544E+03 -0.51319E+03 3120 0.118E+02
DAV: 4 -0.954588693703E+03 -0.12332E+02 -0.12286E+02 3192 0.196E+01
DAV: 5 -0.954994370784E+03 -0.40568E+00 -0.40515E+00 3183 0.322E+00 0.810E+01
DAV: 6 -0.847188209737E+03 0.10781E+03 -0.46980E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846685603650E+03 0.50261E+00 -0.14693E+01 3534 0.636E+00 0.147E+01
DAV: 8 -0.846353087566E+03 0.33252E+00 -0.11934E+00 3147 0.254E+00 0.587E+00
DAV: 9 -0.846287748238E+03 0.65339E-01 -0.50248E-01 3174 0.161E+00 0.948E-01
DAV: 10 -0.846284456271E+03 0.32920E-02 -0.56930E-02 3183 0.546E-01 0.674E-01
DAV: 11 -0.846279274671E+03 0.51816E-02 -0.15456E-02 3129 0.294E-01 0.342E-01
DAV: 12 -0.846275651923E+03 0.36227E-02 -0.39368E-03 3156 0.216E-01 0.130E-01
DAV: 13 -0.846275601435E+03 0.50488E-04 -0.49389E-03 3012 0.230E-01 0.127E-01
DAV: 14 -0.846280800620E+03 -0.51992E-02 -0.32822E-03 3057 0.159E-01 0.618E-02
DAV: 15 -0.846284504329E+03 -0.37037E-02 -0.10756E-03 3102 0.842E-02 0.461E-02
DAV: 16 -0.846286073712E+03 -0.15694E-02 -0.21663E-04 3129 0.323E-02 0.375E-02
DAV: 17 -0.846287554096E+03 -0.14804E-02 -0.87339E-05 2850 0.275E-02 0.184E-02
DAV: 18 -0.846288390213E+03 -0.83612E-03 -0.43101E-05 2715 0.200E-02 0.135E-02
DAV: 19 -0.846288920251E+03 -0.53004E-03 -0.39502E-05 2670 0.171E-02 0.621E-03
DAV: 20 -0.846289088897E+03 -0.16865E-03 -0.95087E-06 1995 0.105E-02 0.543E-03
DAV: 21 -0.846289196148E+03 -0.10725E-03 -0.81055E-06 2022 0.717E-03 0.353E-03
DAV: 22 -0.846289226457E+03 -0.30308E-04 -0.31378E-06 1995 0.416E-03 0.216E-03
DAV: 23 -0.846289230721E+03 -0.42637E-05 -0.13458E-06 2040 0.255E-03
1 F= -.84628923E+03 E0= -.84629327E+03 d E =0.121171E-01