iterations/neb0_image07_iter38_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 0.423831090331E+04 0.42383E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.425447531248E+03 -0.46638E+04 -0.45661E+04 3345 0.329E+02
DAV: 3 -0.942609069131E+03 -0.51716E+03 -0.51491E+03 3120 0.118E+02
DAV: 4 -0.955017912828E+03 -0.12409E+02 -0.12362E+02 3192 0.196E+01
DAV: 5 -0.955420563932E+03 -0.40265E+00 -0.40212E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847274624767E+03 0.10815E+03 -0.47108E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846738165035E+03 0.53646E+00 -0.14723E+01 3534 0.634E+00 0.147E+01
DAV: 8 -0.846380735973E+03 0.35743E+00 -0.10059E+00 3156 0.257E+00 0.608E+00
DAV: 9 -0.846398831755E+03 -0.18096E-01 -0.70106E-01 4182 0.356E+00 0.217E+00
DAV: 10 -0.846353360923E+03 0.45471E-01 -0.34888E-01 3336 0.158E+00 0.168E+00
DAV: 11 -0.846315758347E+03 0.37603E-01 -0.68783E-02 3183 0.768E-01 0.119E+00
DAV: 12 -0.846307035685E+03 0.87227E-02 -0.69177E-02 3372 0.643E-01 0.104E+00
DAV: 13 -0.846288883454E+03 0.18152E-01 -0.34117E-02 3480 0.543E-01 0.649E-01
DAV: 14 -0.846275848366E+03 0.13035E-01 -0.15544E-02 3660 0.566E-01 0.859E-01
DAV: 15 -0.846265514828E+03 0.10334E-01 -0.77761E-02 3696 0.612E-01 0.721E-01
DAV: 16 -0.846261071081E+03 0.44437E-02 -0.29388E-02 3363 0.310E-01 0.264E-01
DAV: 17 -0.846259122968E+03 0.19481E-02 -0.12039E-02 3246 0.287E-01 0.379E-01
DAV: 18 -0.846257668989E+03 0.14540E-02 -0.13631E-02 3813 0.271E-01 0.294E-01
DAV: 19 -0.846257471026E+03 0.19796E-03 -0.71998E-03 3318 0.298E-01 0.138E-01
DAV: 20 -0.846259485011E+03 -0.20140E-02 -0.40519E-03 3156 0.177E-01 0.217E-01
DAV: 21 -0.846259745915E+03 -0.26090E-03 -0.16508E-03 3192 0.111E-01 0.131E-01
DAV: 22 -0.846261962544E+03 -0.22166E-02 -0.20006E-03 3165 0.121E-01 0.117E-01
DAV: 23 -0.846263610341E+03 -0.16478E-02 -0.79084E-04 3156 0.682E-02 0.542E-02
DAV: 24 -0.846265060375E+03 -0.14500E-02 -0.75281E-04 3372 0.708E-02 0.131E-01
DAV: 25 -0.846265683705E+03 -0.62333E-03 -0.49399E-04 3201 0.624E-02 0.216E-02
DAV: 26 -0.846266373654E+03 -0.68995E-03 -0.13869E-04 3075 0.271E-02 0.254E-02
DAV: 27 -0.846266585426E+03 -0.21177E-03 -0.53892E-05 2319 0.193E-02 0.166E-02
DAV: 28 -0.846266811840E+03 -0.22641E-03 -0.24050E-05 2157 0.137E-02 0.623E-03
DAV: 29 -0.846266874291E+03 -0.62451E-04 -0.10340E-05 2067 0.775E-03 0.553E-03
DAV: 30 -0.846266897773E+03 -0.23482E-04 -0.33533E-06 1977 0.488E-03 0.587E-03
DAV: 31 -0.846266921407E+03 -0.23634E-04 -0.57552E-06 1959 0.679E-03 0.724E-03
DAV: 32 -0.846266924685E+03 -0.32777E-05 -0.31155E-06 2013 0.486E-03
1 F= -.84626692E+03 E0= -.84631553E+03 d E =0.145817E+00