./iterations/neb0_image01_iter22_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 0.423002295919E+04 0.42300E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.430861646255E+03 -0.46609E+04 -0.45577E+04 3360 0.329E+02
DAV: 3 -0.943394199883E+03 -0.51253E+03 -0.51033E+03 3120 0.117E+02
DAV: 4 -0.955610989577E+03 -0.12217E+02 -0.12172E+02 3192 0.195E+01
DAV: 5 -0.956006833034E+03 -0.39584E+00 -0.39531E+00 3201 0.318E+00 0.812E+01
DAV: 6 -0.847970339370E+03 0.10804E+03 -0.47118E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847510232822E+03 0.46011E+00 -0.14360E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847175331019E+03 0.33490E+00 -0.96011E-01 3165 0.238E+00 0.593E+00
DAV: 9 -0.847130836695E+03 0.44494E-01 -0.41128E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847137528842E+03 -0.66921E-02 -0.70785E-02 3120 0.598E-01 0.592E-01
DAV: 11 -0.847137459865E+03 0.68977E-04 -0.64734E-03 3120 0.208E-01 0.333E-01
DAV: 12 -0.847138886873E+03 -0.14270E-02 -0.68756E-03 3075 0.245E-01 0.116E-01
DAV: 13 -0.847142199635E+03 -0.33128E-02 -0.43601E-03 3201 0.212E-01 0.133E-01
DAV: 14 -0.847146125124E+03 -0.39255E-02 -0.28347E-03 3111 0.139E-01 0.928E-02
DAV: 15 -0.847150977124E+03 -0.48520E-02 -0.12814E-03 3066 0.894E-02 0.385E-02
DAV: 16 -0.847153085258E+03 -0.21081E-02 -0.38097E-04 3111 0.483E-02 0.370E-02
DAV: 17 -0.847154108982E+03 -0.10237E-02 -0.22169E-04 3111 0.349E-02 0.262E-02
DAV: 18 -0.847154813202E+03 -0.70422E-03 -0.27782E-05 2391 0.191E-02 0.140E-02
DAV: 19 -0.847155379984E+03 -0.56678E-03 -0.43170E-05 2724 0.220E-02 0.733E-03
DAV: 20 -0.847155469734E+03 -0.89750E-04 -0.32955E-05 2688 0.143E-02 0.706E-03
DAV: 21 -0.847155504098E+03 -0.34364E-04 -0.32734E-06 2004 0.416E-03 0.607E-03
DAV: 22 -0.847155525696E+03 -0.21598E-04 -0.21601E-06 1995 0.342E-03 0.284E-03
DAV: 23 -0.847155535449E+03 -0.97530E-05 -0.17349E-06 1986 0.329E-03
1 F= -.84715554E+03 E0= -.84715940E+03 d E =0.115958E-01