iterations/neb0_image08_iter40_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 0.423699269487E+04 0.42370E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.428126311256E+03 -0.46651E+04 -0.45664E+04 3357 0.329E+02
DAV: 3 -0.942880169423E+03 -0.51475E+03 -0.51254E+03 3120 0.118E+02
DAV: 4 -0.955155922205E+03 -0.12276E+02 -0.12230E+02 3183 0.196E+01
DAV: 5 -0.955560316743E+03 -0.40439E+00 -0.40387E+00 3219 0.321E+00 0.812E+01
DAV: 6 -0.847539075377E+03 0.10802E+03 -0.47133E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.846898023685E+03 0.64105E+00 -0.14755E+01 3516 0.647E+00 0.148E+01
DAV: 8 -0.846591660307E+03 0.30636E+00 -0.14817E+00 3192 0.306E+00 0.615E+00
DAV: 9 -0.846600641365E+03 -0.89811E-02 -0.96061E-01 3939 0.305E+00 0.203E+00
DAV: 10 -0.846520647500E+03 0.79994E-01 -0.31815E-01 3444 0.141E+00 0.144E+00
DAV: 11 -0.846484292486E+03 0.36355E-01 -0.17091E-01 3300 0.113E+00 0.114E+00
DAV: 12 -0.846462941964E+03 0.21351E-01 -0.65755E-02 3516 0.624E-01 0.887E-01
DAV: 13 -0.846446632179E+03 0.16310E-01 -0.16088E-02 3183 0.461E-01 0.627E-01
DAV: 14 -0.846444054729E+03 0.25774E-02 -0.53105E-02 4038 0.431E-01 0.679E-01
DAV: 15 -0.846440247088E+03 0.38076E-02 -0.44426E-02 3705 0.448E-01 0.576E-01
DAV: 16 -0.846437519417E+03 0.27277E-02 -0.23072E-02 3588 0.316E-01 0.407E-01
DAV: 17 -0.846435821542E+03 0.16979E-02 -0.85927E-03 3012 0.227E-01 0.276E-01
DAV: 18 -0.846436016849E+03 -0.19531E-03 -0.49500E-03 3381 0.155E-01 0.177E-01
DAV: 19 -0.846438755862E+03 -0.27390E-02 -0.10326E-02 3534 0.163E-01 0.375E-01
DAV: 20 -0.846441014581E+03 -0.22587E-02 -0.64955E-03 3363 0.171E-01 0.164E-01
DAV: 21 -0.846444017410E+03 -0.30028E-02 -0.12896E-03 3093 0.875E-02 0.139E-01
DAV: 22 -0.846445520514E+03 -0.15031E-02 -0.10336E-03 3210 0.641E-02 0.440E-02
DAV: 23 -0.846447383289E+03 -0.18628E-02 -0.26354E-04 3102 0.379E-02 0.568E-02
DAV: 24 -0.846448165437E+03 -0.78215E-03 -0.12995E-04 3102 0.278E-02 0.296E-02
DAV: 25 -0.846448640306E+03 -0.47487E-03 -0.53956E-05 2742 0.184E-02 0.271E-02
DAV: 26 -0.846448809915E+03 -0.16961E-03 -0.33597E-05 1986 0.121E-02 0.809E-03
DAV: 27 -0.846448950313E+03 -0.14040E-03 -0.15537E-05 2076 0.911E-03 0.100E-02
DAV: 28 -0.846448998666E+03 -0.48353E-04 -0.48110E-06 1986 0.623E-03 0.377E-03
DAV: 29 -0.846449023004E+03 -0.24338E-04 -0.34074E-06 1986 0.385E-03 0.303E-03
DAV: 30 -0.846449033781E+03 -0.10778E-04 -0.12352E-06 1968 0.248E-03 0.225E-03
DAV: 31 -0.846449039374E+03 -0.55924E-05 -0.82920E-07 1977 0.211E-03
1 F= -.84644904E+03 E0= -.84649848E+03 d E =0.148322E+00