iterations/neb0_image07_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 0.423757717222E+04 0.42376E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.426987076516E+03 -0.46646E+04 -0.45668E+04 3351 0.329E+02
DAV: 3 -0.942622354717E+03 -0.51564E+03 -0.51338E+03 3120 0.118E+02
DAV: 4 -0.954964165104E+03 -0.12342E+02 -0.12295E+02 3183 0.196E+01
DAV: 5 -0.955369579116E+03 -0.40541E+00 -0.40486E+00 3183 0.321E+00 0.812E+01
DAV: 6 -0.847327891607E+03 0.10804E+03 -0.47059E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846828313491E+03 0.49958E+00 -0.14729E+01 3525 0.630E+00 0.147E+01
DAV: 8 -0.846476800613E+03 0.35151E+00 -0.10977E+00 3147 0.250E+00 0.589E+00
DAV: 9 -0.846393168896E+03 0.83632E-01 -0.49728E-01 3156 0.165E+00 0.120E+00
DAV: 10 -0.846403259967E+03 -0.10091E-01 -0.11343E-01 3912 0.111E+00 0.164E+00
DAV: 11 -0.846365487597E+03 0.37772E-01 -0.36718E-02 3552 0.694E-01 0.137E+00
DAV: 12 -0.846355363804E+03 0.10124E-01 -0.64685E-02 3390 0.504E-01 0.896E-01
DAV: 13 -0.846349754151E+03 0.56097E-02 -0.38526E-02 3165 0.512E-01 0.119E+00
DAV: 14 -0.846350260540E+03 -0.50639E-03 -0.24138E-02 3930 0.758E-01 0.105E+00
DAV: 15 -0.846344363813E+03 0.58967E-02 -0.19652E-02 3120 0.292E-01 0.864E-01
DAV: 16 -0.846341058143E+03 0.33057E-02 -0.59586E-03 3075 0.161E-01 0.787E-01
DAV: 17 -0.846335060925E+03 0.59972E-02 -0.99935E-03 4101 0.212E-01 0.503E-01
DAV: 18 -0.846335050549E+03 0.10377E-04 -0.11053E-02 3066 0.190E-01 0.156E-01
DAV: 19 -0.846337607053E+03 -0.25565E-02 -0.20094E-03 3120 0.126E-01 0.179E-01
DAV: 20 -0.846340696070E+03 -0.30890E-02 -0.16125E-03 3057 0.124E-01 0.225E-01
DAV: 21 -0.846342645749E+03 -0.19497E-02 -0.16386E-03 3255 0.914E-02 0.616E-02
DAV: 22 -0.846344699317E+03 -0.20536E-02 -0.49971E-04 3084 0.554E-02 0.531E-02
DAV: 23 -0.846346141896E+03 -0.14426E-02 -0.51528E-04 3246 0.393E-02 0.742E-02
DAV: 24 -0.846347055037E+03 -0.91314E-03 -0.40157E-04 2958 0.385E-02 0.368E-02
DAV: 25 -0.846347702276E+03 -0.64724E-03 -0.86797E-05 3057 0.182E-02 0.256E-02
DAV: 26 -0.846347926424E+03 -0.22415E-03 -0.43736E-05 2067 0.121E-02 0.125E-02
DAV: 27 -0.846348038306E+03 -0.11188E-03 -0.96858E-06 1995 0.101E-02 0.689E-03
DAV: 28 -0.846348106584E+03 -0.68279E-04 -0.69691E-06 1959 0.789E-03 0.932E-03
DAV: 29 -0.846348116885E+03 -0.10301E-04 -0.58577E-06 2013 0.500E-03 0.306E-03
DAV: 30 -0.846348119797E+03 -0.29112E-05 -0.13517E-06 2022 0.215E-03
1 F= -.84634812E+03 E0= -.84639637E+03 d E =0.144736E+00