iterations/neb0_image04_iter84_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 0.423675066213E+04 0.42368E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.426945495659E+03 -0.46637E+04 -0.45661E+04 3342 0.329E+02
DAV: 3 -0.942877142621E+03 -0.51593E+03 -0.51367E+03 3120 0.118E+02
DAV: 4 -0.955288461404E+03 -0.12411E+02 -0.12364E+02 3183 0.197E+01
DAV: 5 -0.955697048569E+03 -0.40859E+00 -0.40803E+00 3201 0.322E+00 0.812E+01
DAV: 6 -0.847664124831E+03 0.10803E+03 -0.47059E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847207414421E+03 0.45671E+00 -0.14434E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.846874172691E+03 0.33324E+00 -0.96334E-01 3174 0.236E+00 0.593E+00
DAV: 9 -0.846824989244E+03 0.49183E-01 -0.40893E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846829852613E+03 -0.48634E-02 -0.71873E-02 3129 0.599E-01 0.591E-01
DAV: 11 -0.846828820031E+03 0.10326E-02 -0.64866E-03 3120 0.208E-01 0.337E-01
DAV: 12 -0.846828927675E+03 -0.10764E-03 -0.72597E-03 3084 0.247E-01 0.118E-01
DAV: 13 -0.846831575499E+03 -0.26478E-02 -0.43620E-03 3156 0.212E-01 0.136E-01
DAV: 14 -0.846835311245E+03 -0.37357E-02 -0.29349E-03 3093 0.143E-01 0.963E-02
DAV: 15 -0.846840021517E+03 -0.47103E-02 -0.11634E-03 3066 0.909E-02 0.356E-02
DAV: 16 -0.846842211076E+03 -0.21896E-02 -0.45370E-04 3102 0.497E-02 0.371E-02
DAV: 17 -0.846843354369E+03 -0.11433E-02 -0.18540E-04 3120 0.333E-02 0.238E-02
DAV: 18 -0.846844149591E+03 -0.79522E-03 -0.29265E-05 2337 0.180E-02 0.129E-02
DAV: 19 -0.846844715195E+03 -0.56560E-03 -0.37013E-05 2634 0.197E-02 0.768E-03
DAV: 20 -0.846844830339E+03 -0.11514E-03 -0.33050E-05 2733 0.148E-02 0.673E-03
DAV: 21 -0.846844865991E+03 -0.35652E-04 -0.37858E-06 2013 0.450E-03 0.610E-03
DAV: 22 -0.846844885324E+03 -0.19332E-04 -0.20606E-06 1986 0.325E-03 0.299E-03
DAV: 23 -0.846844892583E+03 -0.72589E-05 -0.15712E-06 1986 0.281E-03
1 F= -.84684489E+03 E0= -.84684876E+03 d E =0.115958E-01