iterations/neb0_image03_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 0.423663242179E+04 0.42366E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431381535574E+03 -0.46680E+04 -0.45676E+04 3372 0.329E+02
DAV: 3 -0.943242612966E+03 -0.51186E+03 -0.50966E+03 3120 0.117E+02
DAV: 4 -0.955401536222E+03 -0.12159E+02 -0.12114E+02 3192 0.195E+01
DAV: 5 -0.955795097636E+03 -0.39356E+00 -0.39306E+00 3210 0.317E+00 0.813E+01
DAV: 6 -0.847832976043E+03 0.10796E+03 -0.47017E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847368652932E+03 0.46432E+00 -0.14430E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.847032760273E+03 0.33589E+00 -0.96420E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846985475386E+03 0.47285E-01 -0.40634E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846992242829E+03 -0.67674E-02 -0.74222E-02 3120 0.612E-01 0.599E-01
DAV: 11 -0.846992314009E+03 -0.71180E-04 -0.67674E-03 3120 0.209E-01 0.342E-01
DAV: 12 -0.846993844310E+03 -0.15303E-02 -0.69453E-03 3057 0.240E-01 0.119E-01
DAV: 13 -0.846997661744E+03 -0.38174E-02 -0.45504E-03 3246 0.213E-01 0.135E-01
DAV: 14 -0.847002089299E+03 -0.44276E-02 -0.30067E-03 3084 0.144E-01 0.940E-02
DAV: 15 -0.847006700667E+03 -0.46114E-02 -0.10982E-03 3138 0.804E-02 0.337E-02
DAV: 16 -0.847009178492E+03 -0.24778E-02 -0.43478E-04 3111 0.485E-02 0.370E-02
DAV: 17 -0.847010280483E+03 -0.11020E-02 -0.21649E-04 3102 0.365E-02 0.255E-02
DAV: 18 -0.847010984377E+03 -0.70389E-03 -0.31430E-05 2445 0.195E-02 0.139E-02
DAV: 19 -0.847011552164E+03 -0.56779E-03 -0.41051E-05 2706 0.215E-02 0.693E-03
DAV: 20 -0.847011667724E+03 -0.11556E-03 -0.30723E-05 2652 0.144E-02 0.662E-03
DAV: 21 -0.847011705981E+03 -0.38257E-04 -0.36056E-06 1995 0.451E-03 0.590E-03
DAV: 22 -0.847011725052E+03 -0.19071E-04 -0.19457E-06 2013 0.317E-03 0.285E-03
DAV: 23 -0.847011733609E+03 -0.85570E-05 -0.16564E-06 1986 0.305E-03
1 F= -.84701173E+03 E0= -.84701560E+03 d E =0.115959E-01