iterations/neb0_image04_iter63_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 0.423733969525E+04 0.42373E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428801325905E+03 -0.46661E+04 -0.45696E+04 3357 0.329E+02
DAV: 3 -0.942841966076E+03 -0.51404E+03 -0.51179E+03 3120 0.117E+02
DAV: 4 -0.955158693065E+03 -0.12317E+02 -0.12270E+02 3183 0.196E+01
DAV: 5 -0.955564563083E+03 -0.40587E+00 -0.40533E+00 3219 0.321E+00 0.813E+01
DAV: 6 -0.847470926330E+03 0.10809E+03 -0.47056E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847010640831E+03 0.46029E+00 -0.14422E+01 3525 0.608E+00 0.146E+01
DAV: 8 -0.846678555201E+03 0.33209E+00 -0.95640E-01 3165 0.235E+00 0.594E+00
DAV: 9 -0.846632246469E+03 0.46309E-01 -0.40700E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.846637695024E+03 -0.54486E-02 -0.73734E-02 3111 0.609E-01 0.595E-01
DAV: 11 -0.846636879515E+03 0.81551E-03 -0.66408E-03 3111 0.209E-01 0.344E-01
DAV: 12 -0.846637252324E+03 -0.37281E-03 -0.71399E-03 3057 0.245E-01 0.120E-01
DAV: 13 -0.846640195279E+03 -0.29430E-02 -0.44426E-03 3237 0.214E-01 0.137E-01
DAV: 14 -0.846644185826E+03 -0.39905E-02 -0.30420E-03 3075 0.146E-01 0.970E-02
DAV: 15 -0.846648793911E+03 -0.46081E-02 -0.11250E-03 3102 0.864E-02 0.346E-02
DAV: 16 -0.846651216605E+03 -0.24227E-02 -0.46364E-04 3093 0.510E-02 0.381E-02
DAV: 17 -0.846652342069E+03 -0.11255E-02 -0.22736E-04 3093 0.374E-02 0.254E-02
DAV: 18 -0.846653037284E+03 -0.69522E-03 -0.31515E-05 2499 0.191E-02 0.137E-02
DAV: 19 -0.846653642110E+03 -0.60483E-03 -0.40166E-05 2679 0.212E-02 0.731E-03
DAV: 20 -0.846653748411E+03 -0.10630E-03 -0.30835E-05 2670 0.138E-02 0.635E-03
DAV: 21 -0.846653792513E+03 -0.44101E-04 -0.31679E-06 1995 0.438E-03 0.570E-03
DAV: 22 -0.846653816189E+03 -0.23676E-04 -0.21326E-06 1986 0.340E-03 0.262E-03
DAV: 23 -0.846653824003E+03 -0.78144E-05 -0.16390E-06 1995 0.294E-03
1 F= -.84665382E+03 E0= -.84665769E+03 d E =0.115959E-01