iterations/neb0_image05_iter23_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 0.423303895862E+04 0.42330E+04 -0.23856E+05 2892 0.117E+03
DAV: 2 -0.424967310664E+03 -0.46580E+04 -0.45621E+04 3351 0.329E+02
DAV: 3 -0.940683744318E+03 -0.51572E+03 -0.51341E+03 3120 0.118E+02
DAV: 4 -0.953112601998E+03 -0.12429E+02 -0.12382E+02 3201 0.196E+01
DAV: 5 -0.953516128408E+03 -0.40353E+00 -0.40299E+00 3192 0.320E+00 0.809E+01
DAV: 6 -0.845424796210E+03 0.10809E+03 -0.47095E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.845013195351E+03 0.41160E+00 -0.14405E+01 3543 0.605E+00 0.145E+01
DAV: 8 -0.844650251281E+03 0.36294E+00 -0.92248E-01 3147 0.245E+00 0.604E+00
DAV: 9 -0.844646101583E+03 0.41497E-02 -0.33266E-01 3714 0.294E+00 0.163E+00
DAV: 10 -0.844604621691E+03 0.41480E-01 -0.23872E-01 3147 0.122E+00 0.133E+00
DAV: 11 -0.844586808652E+03 0.17813E-01 -0.54285E-02 3156 0.530E-01 0.101E+00
DAV: 12 -0.844564806896E+03 0.22002E-01 -0.25830E-02 3759 0.799E-01 0.110E+00
DAV: 13 -0.844549433643E+03 0.15373E-01 -0.39770E-02 3165 0.507E-01 0.525E-01
DAV: 14 -0.844547665193E+03 0.17685E-02 -0.28645E-02 3309 0.337E-01 0.369E-01
DAV: 15 -0.844544315959E+03 0.33492E-02 -0.76097E-03 3246 0.248E-01 0.237E-01
DAV: 16 -0.844545347881E+03 -0.10319E-02 -0.22306E-02 3471 0.342E-01 0.530E-01
DAV: 17 -0.844542294880E+03 0.30530E-02 -0.10028E-02 3138 0.279E-01 0.212E-01
DAV: 18 -0.844543598940E+03 -0.13041E-02 -0.63344E-03 3012 0.160E-01 0.154E-01
DAV: 19 -0.844545894283E+03 -0.22953E-02 -0.21412E-03 3021 0.973E-02 0.235E-01
DAV: 20 -0.844547837443E+03 -0.19432E-02 -0.15594E-03 3120 0.921E-02 0.774E-02
DAV: 21 -0.844551038897E+03 -0.32015E-02 -0.11810E-03 3057 0.850E-02 0.670E-02
DAV: 22 -0.844552886272E+03 -0.18474E-02 -0.40570E-04 3075 0.481E-02 0.542E-02
DAV: 23 -0.844553540899E+03 -0.65463E-03 -0.16637E-04 3102 0.285E-02 0.260E-02
DAV: 24 -0.844554096465E+03 -0.55557E-03 -0.10588E-04 3012 0.217E-02 0.302E-02
DAV: 25 -0.844554551906E+03 -0.45544E-03 -0.47338E-05 2031 0.145E-02 0.888E-03
DAV: 26 -0.844554808567E+03 -0.25666E-03 -0.18715E-05 2229 0.116E-02 0.607E-03
DAV: 27 -0.844554873303E+03 -0.64736E-04 -0.12111E-05 1986 0.819E-03 0.921E-03
DAV: 28 -0.844554907012E+03 -0.33709E-04 -0.41939E-06 1977 0.438E-03 0.462E-03
DAV: 29 -0.844554925162E+03 -0.18150E-04 -0.33167E-06 1977 0.365E-03 0.300E-03
DAV: 30 -0.844554932124E+03 -0.69618E-05 -0.12612E-06 1986 0.306E-03
1 F= -.84455493E+03 E0= -.84460375E+03 d E =0.146440E+00