iterations/neb0_image09_iter58_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 0.423640785268E+04 0.42364E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427796905504E+03 -0.46642E+04 -0.45641E+04 3366 0.329E+02
DAV: 3 -0.942925116689E+03 -0.51513E+03 -0.51296E+03 3120 0.118E+02
DAV: 4 -0.955221498681E+03 -0.12296E+02 -0.12251E+02 3183 0.196E+01
DAV: 5 -0.955625527756E+03 -0.40403E+00 -0.40349E+00 3183 0.321E+00 0.812E+01
DAV: 6 -0.847634893252E+03 0.10799E+03 -0.47133E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847075357556E+03 0.55954E+00 -0.14695E+01 3507 0.626E+00 0.148E+01
DAV: 8 -0.846732786439E+03 0.34257E+00 -0.17516E+00 3255 0.357E+00 0.607E+00
DAV: 9 -0.846650257038E+03 0.82529E-01 -0.69195E-01 3219 0.204E+00 0.158E+00
DAV: 10 -0.846637096472E+03 0.13161E-01 -0.16555E-01 3606 0.129E+00 0.130E+00
DAV: 11 -0.846595729428E+03 0.41367E-01 -0.54853E-02 3480 0.857E-01 0.774E-01
DAV: 12 -0.846592330825E+03 0.33986E-02 -0.10064E-01 3624 0.844E-01 0.982E-01
DAV: 13 -0.846592404758E+03 -0.73933E-04 -0.15358E-01 3615 0.725E-01 0.728E-01
DAV: 14 -0.846578423574E+03 0.13981E-01 -0.68676E-02 3147 0.579E-01 0.339E-01
DAV: 15 -0.846576919630E+03 0.15039E-02 -0.13238E-02 3147 0.248E-01 0.243E-01
DAV: 16 -0.846577644764E+03 -0.72513E-03 -0.63278E-03 3183 0.231E-01 0.386E-01
DAV: 17 -0.846576644137E+03 0.10006E-02 -0.77572E-03 3183 0.203E-01 0.113E-01
DAV: 18 -0.846578995540E+03 -0.23514E-02 -0.29373E-03 3066 0.127E-01 0.139E-01
DAV: 19 -0.846581141162E+03 -0.21456E-02 -0.19221E-03 3399 0.147E-01 0.780E-02
DAV: 20 -0.846584249558E+03 -0.31084E-02 -0.12972E-03 3084 0.839E-02 0.915E-02
DAV: 21 -0.846586082422E+03 -0.18329E-02 -0.51167E-04 3282 0.695E-02 0.398E-02
DAV: 22 -0.846588009471E+03 -0.19270E-02 -0.37537E-04 3084 0.415E-02 0.272E-02
DAV: 23 -0.846588848486E+03 -0.83902E-03 -0.92528E-05 3039 0.218E-02 0.203E-02
DAV: 24 -0.846589189938E+03 -0.34145E-03 -0.59160E-05 2058 0.200E-02 0.140E-02
DAV: 25 -0.846589509483E+03 -0.31955E-03 -0.44514E-05 2472 0.159E-02 0.139E-02
DAV: 26 -0.846589624109E+03 -0.11463E-03 -0.16750E-05 1986 0.123E-02 0.827E-03
DAV: 27 -0.846589682011E+03 -0.57902E-04 -0.10697E-05 1968 0.806E-03 0.468E-03
DAV: 28 -0.846589713455E+03 -0.31445E-04 -0.32075E-06 1986 0.398E-03 0.420E-03
DAV: 29 -0.846589729090E+03 -0.15635E-04 -0.11969E-06 1959 0.282E-03 0.263E-03
DAV: 30 -0.846589735877E+03 -0.67870E-05 -0.10755E-06 1995 0.315E-03
1 F= -.84658974E+03 E0= -.84663971E+03 d E =0.149922E+00