iterations/neb0_image07_iter72_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 0.423809813980E+04 0.42381E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.429029891507E+03 -0.46671E+04 -0.45692E+04 3375 0.329E+02
DAV: 3 -0.942821260722E+03 -0.51379E+03 -0.51159E+03 3120 0.117E+02
DAV: 4 -0.955046495660E+03 -0.12225E+02 -0.12180E+02 3183 0.195E+01
DAV: 5 -0.955447284847E+03 -0.40079E+00 -0.40025E+00 3183 0.320E+00 0.812E+01
DAV: 6 -0.847515402538E+03 0.10793E+03 -0.47092E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846834615977E+03 0.68079E+00 -0.14863E+01 3525 0.657E+00 0.148E+01
DAV: 8 -0.846509771882E+03 0.32484E+00 -0.14722E+00 3156 0.276E+00 0.594E+00
DAV: 9 -0.846540496675E+03 -0.30725E-01 -0.10283E+00 3876 0.288E+00 0.199E+00
DAV: 10 -0.846463309855E+03 0.77187E-01 -0.25111E-01 3453 0.130E+00 0.148E+00
DAV: 11 -0.846434273577E+03 0.29036E-01 -0.96868E-02 3174 0.775E-01 0.108E+00
DAV: 12 -0.846408308638E+03 0.25965E-01 -0.25213E-02 3516 0.728E-01 0.944E-01
DAV: 13 -0.846423319779E+03 -0.15011E-01 -0.18343E-01 3714 0.667E-01 0.215E+00
DAV: 14 -0.846396601702E+03 0.26718E-01 -0.22816E-02 3912 0.600E-01 0.741E-01
DAV: 15 -0.846397391667E+03 -0.78996E-03 -0.22054E-02 3147 0.291E-01 0.605E-01
DAV: 16 -0.846390886075E+03 0.65056E-02 -0.21760E-02 3570 0.298E-01 0.192E-01
DAV: 17 -0.846393551185E+03 -0.26651E-02 -0.58953E-03 3021 0.192E-01 0.511E-01
DAV: 18 -0.846393763209E+03 -0.21202E-03 -0.35241E-03 3183 0.151E-01 0.111E-01
DAV: 19 -0.846397955802E+03 -0.41926E-02 -0.19111E-03 3048 0.103E-01 0.844E-02
DAV: 20 -0.846399951057E+03 -0.19953E-02 -0.70566E-04 3228 0.665E-02 0.107E-01
DAV: 21 -0.846401876743E+03 -0.19257E-02 -0.33663E-04 3093 0.413E-02 0.449E-02
DAV: 22 -0.846403677823E+03 -0.18011E-02 -0.38750E-04 3057 0.376E-02 0.764E-02
DAV: 23 -0.846404532441E+03 -0.85462E-03 -0.27523E-04 3129 0.327E-02 0.181E-02
DAV: 24 -0.846404967797E+03 -0.43536E-03 -0.36143E-05 2715 0.138E-02 0.172E-02
DAV: 25 -0.846405135851E+03 -0.16805E-03 -0.13460E-05 2040 0.117E-02 0.118E-02
DAV: 26 -0.846405312530E+03 -0.17668E-03 -0.12621E-05 1959 0.105E-02 0.466E-03
DAV: 27 -0.846405348594E+03 -0.36063E-04 -0.48904E-06 1995 0.510E-03 0.393E-03
DAV: 28 -0.846405364376E+03 -0.15782E-04 -0.23543E-06 1995 0.328E-03 0.276E-03
DAV: 29 -0.846405378116E+03 -0.13740E-04 -0.15832E-06 1950 0.269E-03 0.242E-03
DAV: 30 -0.846405380743E+03 -0.26267E-05 -0.60793E-07 2004 0.160E-03
1 F= -.84640538E+03 E0= -.84645385E+03 d E =0.145403E+00