iterations/neb0_image06_iter1_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 0.423834443273E+04 0.42383E+04 -0.23870E+05 2892 0.117E+03
DAV: 2 -0.421640540945E+03 -0.46600E+04 -0.45595E+04 3369 0.329E+02
DAV: 3 -0.938094035107E+03 -0.51645E+03 -0.51406E+03 3120 0.118E+02
DAV: 4 -0.950441784928E+03 -0.12348E+02 -0.12303E+02 3192 0.196E+01
DAV: 5 -0.950842471227E+03 -0.40069E+00 -0.40020E+00 3201 0.319E+00 0.820E+01
DAV: 6 -0.840338220504E+03 0.11050E+03 -0.47785E+02 3057 0.351E+01 0.380E+01
DAV: 7 -0.839731460181E+03 0.60676E+00 -0.15024E+01 3462 0.637E+00 0.147E+01
DAV: 8 -0.839353751976E+03 0.37771E+00 -0.10030E+00 3156 0.239E+00 0.606E+00
DAV: 9 -0.839296950966E+03 0.56801E-01 -0.43217E-01 3174 0.157E+00 0.892E-01
DAV: 10 -0.839296647178E+03 0.30379E-03 -0.73146E-02 3147 0.608E-01 0.586E-01
DAV: 11 -0.839293345867E+03 0.33013E-02 -0.88605E-03 3093 0.239E-01 0.330E-01
DAV: 12 -0.839290676548E+03 0.26693E-02 -0.63609E-03 3111 0.235E-01 0.127E-01
DAV: 13 -0.839291528180E+03 -0.85163E-03 -0.43339E-03 3057 0.224E-01 0.129E-01
DAV: 14 -0.839294842764E+03 -0.33146E-02 -0.30020E-03 3039 0.144E-01 0.933E-02
DAV: 15 -0.839297899046E+03 -0.30563E-02 -0.51111E-04 3066 0.555E-02 0.549E-02
DAV: 16 -0.839301956340E+03 -0.40573E-02 -0.91581E-04 3075 0.700E-02 0.330E-02
DAV: 17 -0.839303372562E+03 -0.14162E-02 -0.26690E-04 3111 0.369E-02 0.254E-02
DAV: 18 -0.839304205139E+03 -0.83258E-03 -0.44960E-05 2805 0.195E-02 0.152E-02
DAV: 19 -0.839304824515E+03 -0.61938E-03 -0.26534E-05 2418 0.159E-02 0.716E-03
DAV: 20 -0.839305161569E+03 -0.33705E-03 -0.24150E-05 2445 0.155E-02 0.497E-03
DAV: 21 -0.839305222243E+03 -0.60673E-04 -0.16764E-05 2058 0.106E-02 0.555E-03
DAV: 22 -0.839305230340E+03 -0.80974E-05 -0.29608E-06 2013 0.345E-03
1 F= -.83930523E+03 E0= -.83930910E+03 d E =0.115959E-01