iterations/neb0_image04_iter55_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 0.423829562018E+04 0.42383E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.428678792010E+03 -0.46670E+04 -0.45707E+04 3357 0.329E+02
DAV: 3 -0.942802887232E+03 -0.51412E+03 -0.51188E+03 3120 0.117E+02
DAV: 4 -0.955118731107E+03 -0.12316E+02 -0.12269E+02 3183 0.196E+01
DAV: 5 -0.955524759589E+03 -0.40603E+00 -0.40548E+00 3219 0.321E+00 0.813E+01
DAV: 6 -0.847347786536E+03 0.10818E+03 -0.47066E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846880578688E+03 0.46721E+00 -0.14460E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.846549355891E+03 0.33122E+00 -0.96263E-01 3165 0.237E+00 0.594E+00
DAV: 9 -0.846502914361E+03 0.46442E-01 -0.40754E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846508803678E+03 -0.58893E-02 -0.74411E-02 3111 0.612E-01 0.599E-01
DAV: 11 -0.846508206105E+03 0.59757E-03 -0.65733E-03 3120 0.208E-01 0.347E-01
DAV: 12 -0.846508808115E+03 -0.60201E-03 -0.72223E-03 3075 0.246E-01 0.120E-01
DAV: 13 -0.846511940961E+03 -0.31328E-02 -0.44576E-03 3246 0.214E-01 0.137E-01
DAV: 14 -0.846516064402E+03 -0.41234E-02 -0.30847E-03 3075 0.148E-01 0.973E-02
DAV: 15 -0.846520693489E+03 -0.46291E-02 -0.11010E-03 3120 0.863E-02 0.342E-02
DAV: 16 -0.846523299804E+03 -0.26063E-02 -0.49245E-04 3084 0.524E-02 0.378E-02
DAV: 17 -0.846524417399E+03 -0.11176E-02 -0.22773E-04 3147 0.381E-02 0.257E-02
DAV: 18 -0.846525068948E+03 -0.65155E-03 -0.31229E-05 2454 0.189E-02 0.140E-02
DAV: 19 -0.846525688285E+03 -0.61934E-03 -0.41931E-05 2688 0.219E-02 0.722E-03
DAV: 20 -0.846525797292E+03 -0.10901E-03 -0.32145E-05 2706 0.142E-02 0.635E-03
DAV: 21 -0.846525844100E+03 -0.46808E-04 -0.32890E-06 1986 0.462E-03 0.562E-03
DAV: 22 -0.846525867988E+03 -0.23888E-04 -0.22052E-06 1986 0.341E-03 0.256E-03
DAV: 23 -0.846525876501E+03 -0.85132E-05 -0.16006E-06 1986 0.296E-03
1 F= -.84652588E+03 E0= -.84652974E+03 d E =0.115959E-01