iterations/neb0_image04_iter38_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 0.423964748765E+04 0.42396E+04 -0.23870E+05 2892 0.117E+03
DAV: 2 -0.426499416469E+03 -0.46661E+04 -0.45702E+04 3348 0.329E+02
DAV: 3 -0.942633431530E+03 -0.51613E+03 -0.51389E+03 3120 0.118E+02
DAV: 4 -0.955029478256E+03 -0.12396E+02 -0.12349E+02 3192 0.197E+01
DAV: 5 -0.955438756058E+03 -0.40928E+00 -0.40873E+00 3210 0.322E+00 0.814E+01
DAV: 6 -0.847199627398E+03 0.10824E+03 -0.47097E+02 3084 0.347E+01 0.377E+01
DAV: 7 -0.846538100964E+03 0.66153E+00 -0.14983E+01 3543 0.660E+00 0.148E+01
DAV: 8 -0.846221965202E+03 0.31614E+00 -0.14622E+00 3111 0.277E+00 0.583E+00
DAV: 9 -0.846166015815E+03 0.55949E-01 -0.53013E-01 3147 0.165E+00 0.998E-01
DAV: 10 -0.846166828862E+03 -0.81305E-03 -0.64978E-02 3201 0.589E-01 0.724E-01
DAV: 11 -0.846165752026E+03 0.10768E-02 -0.14646E-02 3111 0.285E-01 0.365E-01
DAV: 12 -0.846165878921E+03 -0.12689E-03 -0.41287E-03 3147 0.234E-01 0.126E-01
DAV: 13 -0.846169194148E+03 -0.33152E-02 -0.52749E-03 3120 0.246E-01 0.126E-01
DAV: 14 -0.846174762616E+03 -0.55685E-02 -0.33142E-03 3102 0.146E-01 0.744E-02
DAV: 15 -0.846178115063E+03 -0.33524E-02 -0.65757E-04 3129 0.610E-02 0.427E-02
DAV: 16 -0.846180731259E+03 -0.26162E-02 -0.37776E-04 3057 0.479E-02 0.314E-02
DAV: 17 -0.846182195820E+03 -0.14646E-02 -0.17646E-04 3066 0.356E-02 0.233E-02
DAV: 18 -0.846182997112E+03 -0.80129E-03 -0.42301E-05 2913 0.236E-02 0.137E-02
DAV: 19 -0.846183428786E+03 -0.43167E-03 -0.39556E-05 2652 0.219E-02 0.562E-03
DAV: 20 -0.846183548319E+03 -0.11953E-03 -0.24223E-05 2319 0.141E-02 0.826E-03
DAV: 21 -0.846183584853E+03 -0.36534E-04 -0.50343E-06 1995 0.560E-03 0.677E-03
DAV: 22 -0.846183601915E+03 -0.17062E-04 -0.32421E-06 1995 0.382E-03 0.308E-03
DAV: 23 -0.846183607694E+03 -0.57794E-05 -0.13880E-06 1995 0.245E-03
1 F= -.84618361E+03 E0= -.84618747E+03 d E =0.115959E-01