iterations/neb0_image06_iter79_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 0.423802919844E+04 0.42380E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.428351627995E+03 -0.46664E+04 -0.45691E+04 3366 0.329E+02
DAV: 3 -0.942297708468E+03 -0.51395E+03 -0.51170E+03 3120 0.117E+02
DAV: 4 -0.954575063751E+03 -0.12277E+02 -0.12232E+02 3201 0.196E+01
DAV: 5 -0.954971554234E+03 -0.39649E+00 -0.39596E+00 3174 0.319E+00 0.810E+01
DAV: 6 -0.847148685280E+03 0.10782E+03 -0.46969E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846681144693E+03 0.46754E+00 -0.15034E+01 3543 0.631E+00 0.147E+01
DAV: 8 -0.846346156547E+03 0.33499E+00 -0.10800E+00 3156 0.242E+00 0.589E+00
DAV: 9 -0.846282960737E+03 0.63196E-01 -0.48358E-01 3174 0.160E+00 0.937E-01
DAV: 10 -0.846279953552E+03 0.30072E-02 -0.58423E-02 3201 0.554E-01 0.655E-01
DAV: 11 -0.846274898257E+03 0.50553E-02 -0.13989E-02 3120 0.284E-01 0.338E-01
DAV: 12 -0.846271119276E+03 0.37790E-02 -0.38743E-03 3102 0.214E-01 0.128E-01
DAV: 13 -0.846271056153E+03 0.63123E-04 -0.50296E-03 3012 0.232E-01 0.124E-01
DAV: 14 -0.846276223262E+03 -0.51671E-02 -0.33459E-03 3057 0.161E-01 0.603E-02
DAV: 15 -0.846279969754E+03 -0.37465E-02 -0.10093E-03 3102 0.800E-02 0.440E-02
DAV: 16 -0.846281500994E+03 -0.15312E-02 -0.19628E-04 3147 0.308E-02 0.346E-02
DAV: 17 -0.846283089043E+03 -0.15880E-02 -0.88203E-05 2841 0.271E-02 0.173E-02
DAV: 18 -0.846283797401E+03 -0.70836E-03 -0.38227E-05 2661 0.184E-02 0.130E-02
DAV: 19 -0.846284299364E+03 -0.50196E-03 -0.37506E-05 2670 0.162E-02 0.616E-03
DAV: 20 -0.846284462578E+03 -0.16321E-03 -0.93422E-06 1995 0.106E-02 0.523E-03
DAV: 21 -0.846284566359E+03 -0.10378E-03 -0.88757E-06 2031 0.782E-03 0.371E-03
DAV: 22 -0.846284592756E+03 -0.26396E-04 -0.31289E-06 1995 0.405E-03 0.247E-03
DAV: 23 -0.846284595662E+03 -0.29065E-05 -0.11347E-06 2040 0.225E-03
1 F= -.84628460E+03 E0= -.84628867E+03 d E =0.122245E-01