iterations/neb0_image09_iter24_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 0.423574798283E+04 0.42357E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.426523502004E+03 -0.46623E+04 -0.45617E+04 3357 0.329E+02
DAV: 3 -0.942757045141E+03 -0.51623E+03 -0.51403E+03 3120 0.118E+02
DAV: 4 -0.955136795907E+03 -0.12380E+02 -0.12334E+02 3183 0.197E+01
DAV: 5 -0.955544549914E+03 -0.40775E+00 -0.40721E+00 3183 0.323E+00 0.812E+01
DAV: 6 -0.847610442637E+03 0.10793E+03 -0.47107E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847019212007E+03 0.59123E+00 -0.14724E+01 3516 0.633E+00 0.148E+01
DAV: 8 -0.846698567108E+03 0.32064E+00 -0.20336E+00 3291 0.375E+00 0.613E+00
DAV: 9 -0.846610404803E+03 0.88162E-01 -0.80977E-01 3291 0.222E+00 0.152E+00
DAV: 10 -0.846597380409E+03 0.13024E-01 -0.16927E-01 3345 0.117E+00 0.127E+00
DAV: 11 -0.846574733444E+03 0.22647E-01 -0.33708E-02 3426 0.644E-01 0.767E-01
DAV: 12 -0.846549552654E+03 0.25181E-01 -0.46674E-03 3552 0.781E-01 0.559E-01
DAV: 13 -0.846543153481E+03 0.63992E-02 -0.11678E-01 3624 0.706E-01 0.872E-01
DAV: 14 -0.846536073990E+03 0.70795E-02 -0.26845E-02 3435 0.363E-01 0.382E-01
DAV: 15 -0.846536607140E+03 -0.53315E-03 -0.18036E-02 3120 0.385E-01 0.629E-01
DAV: 16 -0.846533539949E+03 0.30672E-02 -0.93477E-03 3606 0.222E-01 0.424E-01
DAV: 17 -0.846532798504E+03 0.74145E-03 -0.48686E-03 3021 0.199E-01 0.257E-01
DAV: 18 -0.846534028901E+03 -0.12304E-02 -0.47488E-03 3174 0.174E-01 0.205E-01
DAV: 19 -0.846535632011E+03 -0.16031E-02 -0.30023E-03 3318 0.134E-01 0.124E-01
DAV: 20 -0.846538974954E+03 -0.33429E-02 -0.18833E-03 3084 0.116E-01 0.112E-01
DAV: 21 -0.846541555469E+03 -0.25805E-02 -0.13794E-03 3102 0.105E-01 0.850E-02
DAV: 22 -0.846542765995E+03 -0.12105E-02 -0.63688E-04 3102 0.562E-02 0.108E-01
DAV: 23 -0.846543335772E+03 -0.56978E-03 -0.45527E-04 3246 0.591E-02 0.399E-02
DAV: 24 -0.846544790576E+03 -0.14548E-02 -0.30164E-04 3057 0.352E-02 0.356E-02
DAV: 25 -0.846545237287E+03 -0.44671E-03 -0.11030E-04 2976 0.252E-02 0.131E-02
DAV: 26 -0.846545517426E+03 -0.28014E-03 -0.41359E-05 2679 0.133E-02 0.126E-02
DAV: 27 -0.846545722251E+03 -0.20483E-03 -0.16955E-05 1977 0.129E-02 0.921E-03
DAV: 28 -0.846545792768E+03 -0.70517E-04 -0.10115E-05 1977 0.687E-03 0.524E-03
DAV: 29 -0.846545847497E+03 -0.54729E-04 -0.51853E-06 1950 0.648E-03 0.576E-03
DAV: 30 -0.846545863318E+03 -0.15821E-04 -0.39603E-06 1995 0.437E-03 0.274E-03
DAV: 31 -0.846545866623E+03 -0.33057E-05 -0.11726E-06 2013 0.214E-03
1 F= -.84654587E+03 E0= -.84659425E+03 d E =0.145160E+00