./iterations/neb0_image04_iter33_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 0.423767441440E+04 0.42377E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.427337595283E+03 -0.46650E+04 -0.45699E+04 3357 0.329E+02
DAV: 3 -0.942546943539E+03 -0.51521E+03 -0.51295E+03 3120 0.118E+02
DAV: 4 -0.954889786409E+03 -0.12343E+02 -0.12296E+02 3183 0.196E+01
DAV: 5 -0.955296751081E+03 -0.40696E+00 -0.40641E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.846933603723E+03 0.10836E+03 -0.47104E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846457060983E+03 0.47654E+00 -0.14479E+01 3561 0.611E+00 0.146E+01
DAV: 8 -0.846123856965E+03 0.33320E+00 -0.97478E-01 3165 0.239E+00 0.595E+00
DAV: 9 -0.846078709092E+03 0.45148E-01 -0.41582E-01 3192 0.153E+00 0.860E-01
DAV: 10 -0.846084240512E+03 -0.55314E-02 -0.74745E-02 3102 0.613E-01 0.604E-01
DAV: 11 -0.846083295151E+03 0.94536E-03 -0.66292E-03 3111 0.209E-01 0.350E-01
DAV: 12 -0.846083349076E+03 -0.53925E-04 -0.71276E-03 3039 0.249E-01 0.120E-01
DAV: 13 -0.846086002036E+03 -0.26530E-02 -0.45016E-03 3201 0.218E-01 0.137E-01
DAV: 14 -0.846089795685E+03 -0.37936E-02 -0.31062E-03 3066 0.149E-01 0.977E-02
DAV: 15 -0.846094304658E+03 -0.45090E-02 -0.11211E-03 3120 0.894E-02 0.355E-02
DAV: 16 -0.846096865378E+03 -0.25607E-02 -0.47162E-04 3093 0.526E-02 0.386E-02
DAV: 17 -0.846097999339E+03 -0.11340E-02 -0.25500E-04 3111 0.400E-02 0.261E-02
DAV: 18 -0.846098647200E+03 -0.64786E-03 -0.34001E-05 2508 0.198E-02 0.140E-02
DAV: 19 -0.846099265867E+03 -0.61867E-03 -0.41841E-05 2688 0.218E-02 0.715E-03
DAV: 20 -0.846099366603E+03 -0.10074E-03 -0.30203E-05 2706 0.135E-02 0.617E-03
DAV: 21 -0.846099415266E+03 -0.48663E-04 -0.30618E-06 1968 0.456E-03 0.531E-03
DAV: 22 -0.846099442182E+03 -0.26916E-04 -0.23786E-06 1995 0.360E-03 0.234E-03
DAV: 23 -0.846099450866E+03 -0.86839E-05 -0.15110E-06 1995 0.290E-03
1 F= -.84609945E+03 E0= -.84610332E+03 d E =0.115959E-01