iterations/neb0_image04_iter49_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 0.423849814529E+04 0.42385E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.428566089354E+03 -0.46671E+04 -0.45710E+04 3357 0.329E+02
DAV: 3 -0.942738261960E+03 -0.51417E+03 -0.51193E+03 3120 0.117E+02
DAV: 4 -0.955055511275E+03 -0.12317E+02 -0.12270E+02 3192 0.196E+01
DAV: 5 -0.955460980163E+03 -0.40547E+00 -0.40492E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847231779888E+03 0.10823E+03 -0.47071E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846760545419E+03 0.47123E+00 -0.14509E+01 3534 0.613E+00 0.146E+01
DAV: 8 -0.846428388961E+03 0.33216E+00 -0.96803E-01 3165 0.237E+00 0.595E+00
DAV: 9 -0.846380473719E+03 0.47915E-01 -0.40879E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.846385886202E+03 -0.54125E-02 -0.74631E-02 3111 0.613E-01 0.602E-01
DAV: 11 -0.846385033455E+03 0.85275E-03 -0.65987E-03 3120 0.209E-01 0.347E-01
DAV: 12 -0.846385297209E+03 -0.26375E-03 -0.72364E-03 3066 0.246E-01 0.121E-01
DAV: 13 -0.846388300635E+03 -0.30034E-02 -0.44715E-03 3237 0.215E-01 0.138E-01
DAV: 14 -0.846392497841E+03 -0.41972E-02 -0.32079E-03 3075 0.152E-01 0.974E-02
DAV: 15 -0.846397104043E+03 -0.46062E-02 -0.11171E-03 3138 0.886E-02 0.343E-02
DAV: 16 -0.846399752561E+03 -0.26485E-02 -0.48382E-04 3084 0.533E-02 0.374E-02
DAV: 17 -0.846400892619E+03 -0.11401E-02 -0.23674E-04 3147 0.389E-02 0.261E-02
DAV: 18 -0.846401535291E+03 -0.64267E-03 -0.32183E-05 2481 0.195E-02 0.139E-02
DAV: 19 -0.846402150325E+03 -0.61503E-03 -0.40688E-05 2706 0.221E-02 0.708E-03
DAV: 20 -0.846402255482E+03 -0.10516E-03 -0.31925E-05 2706 0.140E-02 0.638E-03
DAV: 21 -0.846402303411E+03 -0.47929E-04 -0.32448E-06 1986 0.461E-03 0.554E-03
DAV: 22 -0.846402327915E+03 -0.24504E-04 -0.22934E-06 1995 0.338E-03 0.248E-03
DAV: 23 -0.846402336874E+03 -0.89591E-05 -0.15275E-06 1977 0.296E-03
1 F= -.84640234E+03 E0= -.84640620E+03 d E =0.115959E-01