iterations/neb0_image01_iter56_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 0.423195309776E+04 0.42320E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430648265853E+03 -0.46626E+04 -0.45596E+04 3360 0.329E+02
DAV: 3 -0.943501040075E+03 -0.51285E+03 -0.51064E+03 3120 0.117E+02
DAV: 4 -0.955719410727E+03 -0.12218E+02 -0.12174E+02 3192 0.195E+01
DAV: 5 -0.956114563717E+03 -0.39515E+00 -0.39461E+00 3192 0.318E+00 0.812E+01
DAV: 6 -0.848046316608E+03 0.10807E+03 -0.47101E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847578233813E+03 0.46808E+00 -0.14380E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847240960321E+03 0.33727E+00 -0.95570E-01 3147 0.237E+00 0.593E+00
DAV: 9 -0.847194843217E+03 0.46117E-01 -0.41087E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847201243767E+03 -0.64006E-02 -0.70547E-02 3129 0.596E-01 0.587E-01
DAV: 11 -0.847201033568E+03 0.21020E-03 -0.65064E-03 3120 0.208E-01 0.330E-01
DAV: 12 -0.847202469230E+03 -0.14357E-02 -0.70293E-03 3057 0.243E-01 0.117E-01
DAV: 13 -0.847205882702E+03 -0.34135E-02 -0.43565E-03 3201 0.209E-01 0.134E-01
DAV: 14 -0.847209900074E+03 -0.40174E-02 -0.28183E-03 3129 0.138E-01 0.936E-02
DAV: 15 -0.847214821129E+03 -0.49211E-02 -0.12477E-03 3057 0.880E-02 0.365E-02
DAV: 16 -0.847217002588E+03 -0.21815E-02 -0.40043E-04 3147 0.477E-02 0.367E-02
DAV: 17 -0.847218048354E+03 -0.10458E-02 -0.19400E-04 3084 0.334E-02 0.248E-02
DAV: 18 -0.847218779833E+03 -0.73148E-03 -0.27190E-05 2355 0.184E-02 0.135E-02
DAV: 19 -0.847219334929E+03 -0.55510E-03 -0.40619E-05 2706 0.211E-02 0.731E-03
DAV: 20 -0.847219429959E+03 -0.95030E-04 -0.32852E-05 2697 0.146E-02 0.690E-03
DAV: 21 -0.847219462920E+03 -0.32961E-04 -0.34084E-06 2004 0.431E-03 0.596E-03
DAV: 22 -0.847219482660E+03 -0.19740E-04 -0.20573E-06 1995 0.337E-03 0.279E-03
DAV: 23 -0.847219491277E+03 -0.86173E-05 -0.16275E-06 1977 0.310E-03
1 F= -.84721949E+03 E0= -.84722336E+03 d E =0.115958E-01