iterations/neb0_image08_iter14_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 0.423140359260E+04 0.42314E+04 -0.23855E+05 2892 0.117E+03
DAV: 2 -0.427982874923E+03 -0.46594E+04 -0.45603E+04 3375 0.329E+02
DAV: 3 -0.942324822265E+03 -0.51434E+03 -0.51210E+03 3120 0.118E+02
DAV: 4 -0.954590500692E+03 -0.12266E+02 -0.12220E+02 3183 0.196E+01
DAV: 5 -0.954993278640E+03 -0.40278E+00 -0.40222E+00 3183 0.321E+00 0.810E+01
DAV: 6 -0.847091942706E+03 0.10790E+03 -0.47043E+02 3057 0.346E+01 0.375E+01
DAV: 7 -0.846568270919E+03 0.52367E+00 -0.14410E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.846235708824E+03 0.33256E+00 -0.13090E+00 3174 0.271E+00 0.622E+00
DAV: 9 -0.846203013868E+03 0.32695E-01 -0.63549E-01 4065 0.313E+00 0.215E+00
DAV: 10 -0.846179813974E+03 0.23200E-01 -0.27144E-01 3525 0.157E+00 0.139E+00
DAV: 11 -0.846143248820E+03 0.36565E-01 -0.85235E-02 3183 0.826E-01 0.122E+00
DAV: 12 -0.846120999357E+03 0.22249E-01 -0.11587E-01 3633 0.784E-01 0.137E+00
DAV: 13 -0.846099152405E+03 0.21847E-01 -0.43042E-02 3759 0.693E-01 0.101E+00
DAV: 14 -0.846091810837E+03 0.73416E-02 -0.11403E-01 3201 0.718E-01 0.107E+00
DAV: 15 -0.846083975153E+03 0.78357E-02 -0.28416E-02 3372 0.389E-01 0.974E-01
DAV: 16 -0.846076213298E+03 0.77619E-02 -0.29487E-02 4173 0.498E-01 0.370E-01
DAV: 17 -0.846076258396E+03 -0.45098E-04 -0.22860E-02 3030 0.318E-01 0.445E-01
DAV: 18 -0.846073495073E+03 0.27633E-02 -0.94674E-03 3219 0.259E-01 0.189E-01
DAV: 19 -0.846075058331E+03 -0.15633E-02 -0.55483E-03 3192 0.183E-01 0.190E-01
DAV: 20 -0.846077091350E+03 -0.20330E-02 -0.20294E-03 3012 0.110E-01 0.264E-01
DAV: 21 -0.846079431874E+03 -0.23405E-02 -0.32754E-03 3687 0.173E-01 0.161E-01
DAV: 22 -0.846081974973E+03 -0.25431E-02 -0.14382E-03 3084 0.814E-02 0.703E-02
DAV: 23 -0.846084036396E+03 -0.20614E-02 -0.92286E-04 3111 0.609E-02 0.748E-02
DAV: 24 -0.846085253804E+03 -0.12174E-02 -0.21712E-04 3246 0.398E-02 0.762E-02
DAV: 25 -0.846085821918E+03 -0.56811E-03 -0.12920E-04 3057 0.272E-02 0.422E-02
DAV: 26 -0.846086283947E+03 -0.46203E-03 -0.73927E-05 2913 0.196E-02 0.251E-02
DAV: 27 -0.846086624775E+03 -0.34083E-03 -0.52152E-05 2382 0.178E-02 0.186E-02
DAV: 28 -0.846086740464E+03 -0.11569E-03 -0.27381E-05 1986 0.125E-02 0.932E-03
DAV: 29 -0.846086851968E+03 -0.11150E-03 -0.15032E-05 1950 0.100E-02 0.107E-02
DAV: 30 -0.846086912012E+03 -0.60044E-04 -0.71441E-06 1968 0.727E-03 0.531E-03
DAV: 31 -0.846086921289E+03 -0.92768E-05 -0.25560E-06 2013 0.348E-03
1 F= -.84608692E+03 E0= -.84613621E+03 d E =0.147873E+00