iterations/neb0_image08_iter21_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 0.423497053010E+04 0.42350E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.426383110035E+03 -0.46614E+04 -0.45621E+04 3357 0.329E+02
DAV: 3 -0.942608556241E+03 -0.51623E+03 -0.51401E+03 3120 0.118E+02
DAV: 4 -0.954954692240E+03 -0.12346E+02 -0.12300E+02 3192 0.196E+01
DAV: 5 -0.955356658387E+03 -0.40197E+00 -0.40143E+00 3192 0.320E+00 0.811E+01
DAV: 6 -0.847321609021E+03 0.10804E+03 -0.47120E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846757758054E+03 0.56385E+00 -0.14714E+01 3534 0.641E+00 0.148E+01
DAV: 8 -0.846422112593E+03 0.33565E+00 -0.97277E-01 3219 0.290E+00 0.599E+00
DAV: 9 -0.846336140644E+03 0.85972E-01 -0.65266E-01 3498 0.243E+00 0.159E+00
DAV: 10 -0.846347631489E+03 -0.11491E-01 -0.25185E-01 3363 0.136E+00 0.140E+00
DAV: 11 -0.846308307106E+03 0.39324E-01 -0.80078E-02 3678 0.782E-01 0.119E+00
DAV: 12 -0.846293783673E+03 0.14523E-01 -0.44136E-02 3129 0.411E-01 0.797E-01
DAV: 13 -0.846295725996E+03 -0.19423E-02 -0.12315E-01 4272 0.628E-01 0.966E-01
DAV: 14 -0.846280955765E+03 0.14770E-01 -0.51323E-02 3462 0.407E-01 0.400E-01
DAV: 15 -0.846281701435E+03 -0.74567E-03 -0.29579E-02 3426 0.379E-01 0.785E-01
DAV: 16 -0.846275478431E+03 0.62230E-02 -0.44767E-02 3975 0.450E-01 0.459E-01
DAV: 17 -0.846274589391E+03 0.88904E-03 -0.10645E-02 3057 0.194E-01 0.203E-01
DAV: 18 -0.846275147395E+03 -0.55800E-03 -0.22735E-03 3093 0.104E-01 0.189E-01
DAV: 19 -0.846277137388E+03 -0.19900E-02 -0.34528E-03 3012 0.132E-01 0.114E-01
DAV: 20 -0.846279237112E+03 -0.20997E-02 -0.13071E-03 3228 0.103E-01 0.858E-02
DAV: 21 -0.846282441628E+03 -0.32045E-02 -0.10239E-03 3075 0.874E-02 0.896E-02
DAV: 22 -0.846285208198E+03 -0.27666E-02 -0.66590E-04 3093 0.621E-02 0.863E-02
DAV: 23 -0.846285740325E+03 -0.53213E-03 -0.43776E-04 3237 0.433E-02 0.321E-02
DAV: 24 -0.846286243377E+03 -0.50305E-03 -0.98791E-05 3084 0.203E-02 0.278E-02
DAV: 25 -0.846286783980E+03 -0.54060E-03 -0.54316E-05 2364 0.184E-02 0.520E-02
DAV: 26 -0.846287032860E+03 -0.24888E-03 -0.85109E-05 2112 0.182E-02 0.139E-02
DAV: 27 -0.846287158458E+03 -0.12560E-03 -0.20957E-05 2328 0.112E-02 0.163E-02
DAV: 28 -0.846287204736E+03 -0.46279E-04 -0.10640E-05 1977 0.864E-03 0.534E-03
DAV: 29 -0.846287234415E+03 -0.29678E-04 -0.38888E-06 1986 0.442E-03 0.536E-03
DAV: 30 -0.846287248141E+03 -0.13726E-04 -0.16769E-06 1986 0.298E-03 0.879E-03
DAV: 31 -0.846287257430E+03 -0.92888E-05 -0.26410E-06 1932 0.383E-03
1 F= -.84628726E+03 E0= -.84633500E+03 d E =0.143234E+00