./iterations/neb0_image01_iter63_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 0.423184811750E+04 0.42318E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430617501161E+03 -0.46625E+04 -0.45595E+04 3360 0.329E+02
DAV: 3 -0.943467879076E+03 -0.51285E+03 -0.51063E+03 3120 0.117E+02
DAV: 4 -0.955687484992E+03 -0.12220E+02 -0.12175E+02 3192 0.195E+01
DAV: 5 -0.956083022959E+03 -0.39554E+00 -0.39501E+00 3201 0.318E+00 0.812E+01
DAV: 6 -0.848048190438E+03 0.10803E+03 -0.47091E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847584616950E+03 0.46357E+00 -0.14386E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847247608410E+03 0.33701E+00 -0.96098E-01 3147 0.237E+00 0.592E+00
DAV: 9 -0.847201689681E+03 0.45919E-01 -0.41081E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847208187044E+03 -0.64974E-02 -0.70112E-02 3129 0.593E-01 0.590E-01
DAV: 11 -0.847208049819E+03 0.13722E-03 -0.64281E-03 3120 0.207E-01 0.331E-01
DAV: 12 -0.847209556876E+03 -0.15071E-02 -0.70290E-03 3048 0.245E-01 0.117E-01
DAV: 13 -0.847212997119E+03 -0.34402E-02 -0.43908E-03 3201 0.210E-01 0.135E-01
DAV: 14 -0.847216972078E+03 -0.39750E-02 -0.27622E-03 3129 0.136E-01 0.938E-02
DAV: 15 -0.847221926087E+03 -0.49540E-02 -0.12507E-03 3048 0.871E-02 0.368E-02
DAV: 16 -0.847224082470E+03 -0.21564E-02 -0.39663E-04 3138 0.476E-02 0.369E-02
DAV: 17 -0.847225115557E+03 -0.10331E-02 -0.19863E-04 3084 0.336E-02 0.253E-02
DAV: 18 -0.847225843606E+03 -0.72805E-03 -0.27448E-05 2346 0.186E-02 0.135E-02
DAV: 19 -0.847226402801E+03 -0.55919E-03 -0.42209E-05 2724 0.214E-02 0.734E-03
DAV: 20 -0.847226494921E+03 -0.92119E-04 -0.32293E-05 2688 0.143E-02 0.689E-03
DAV: 21 -0.847226527827E+03 -0.32907E-04 -0.33377E-06 1995 0.421E-03 0.592E-03
DAV: 22 -0.847226548068E+03 -0.20241E-04 -0.20655E-06 1995 0.335E-03 0.275E-03
DAV: 23 -0.847226557066E+03 -0.89975E-05 -0.16355E-06 1977 0.313E-03
1 F= -.84722656E+03 E0= -.84723042E+03 d E =0.115958E-01