iterations/neb0_image09_iter35_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 0.423613599004E+04 0.42361E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.426458840172E+03 -0.46626E+04 -0.45622E+04 3357 0.329E+02
DAV: 3 -0.942787108046E+03 -0.51633E+03 -0.51413E+03 3120 0.118E+02
DAV: 4 -0.955170837921E+03 -0.12384E+02 -0.12338E+02 3183 0.197E+01
DAV: 5 -0.955578597661E+03 -0.40776E+00 -0.40721E+00 3183 0.323E+00 0.812E+01
DAV: 6 -0.847630902802E+03 0.10795E+03 -0.47101E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847047742256E+03 0.58316E+00 -0.14718E+01 3516 0.631E+00 0.148E+01
DAV: 8 -0.846723089559E+03 0.32465E+00 -0.19947E+00 3246 0.372E+00 0.610E+00
DAV: 9 -0.846641370142E+03 0.81719E-01 -0.76209E-01 3282 0.216E+00 0.158E+00
DAV: 10 -0.846617558813E+03 0.23811E-01 -0.16297E-01 3462 0.122E+00 0.113E+00
DAV: 11 -0.846597929681E+03 0.19629E-01 -0.52740E-02 3399 0.685E-01 0.811E-01
DAV: 12 -0.846571552226E+03 0.26377E-01 -0.53348E-02 4164 0.947E-01 0.672E-01
DAV: 13 -0.846565987961E+03 0.55643E-02 -0.34632E-02 3426 0.443E-01 0.381E-01
DAV: 14 -0.846562323972E+03 0.36640E-02 -0.97407E-03 3102 0.326E-01 0.375E-01
DAV: 15 -0.846562874761E+03 -0.55079E-03 -0.29315E-02 3903 0.286E-01 0.383E-01
DAV: 16 -0.846560941765E+03 0.19330E-02 -0.25258E-02 3093 0.436E-01 0.333E-01
DAV: 17 -0.846560772084E+03 0.16968E-03 -0.82825E-03 3084 0.174E-01 0.143E-01
DAV: 18 -0.846563270461E+03 -0.24984E-02 -0.23881E-03 3156 0.145E-01 0.174E-01
DAV: 19 -0.846565059015E+03 -0.17886E-02 -0.17164E-03 3156 0.133E-01 0.690E-02
DAV: 20 -0.846569174231E+03 -0.41152E-02 -0.22279E-03 3174 0.128E-01 0.152E-01
DAV: 21 -0.846570376934E+03 -0.12027E-02 -0.82810E-04 3129 0.721E-02 0.690E-02
DAV: 22 -0.846571215053E+03 -0.83812E-03 -0.48524E-04 3093 0.505E-02 0.376E-02
DAV: 23 -0.846572210893E+03 -0.99584E-03 -0.16873E-04 3084 0.254E-02 0.200E-02
DAV: 24 -0.846572791567E+03 -0.58067E-03 -0.62158E-05 2562 0.206E-02 0.129E-02
DAV: 25 -0.846573046597E+03 -0.25503E-03 -0.26319E-05 2022 0.128E-02 0.110E-02
DAV: 26 -0.846573252336E+03 -0.20574E-03 -0.42162E-05 1977 0.187E-02 0.185E-02
DAV: 27 -0.846573303796E+03 -0.51459E-04 -0.15106E-05 1995 0.805E-03 0.108E-02
DAV: 28 -0.846573323960E+03 -0.20164E-04 -0.72113E-06 2004 0.614E-03 0.276E-03
DAV: 29 -0.846573343749E+03 -0.19789E-04 -0.21932E-06 1968 0.366E-03 0.203E-03
DAV: 30 -0.846573351662E+03 -0.79122E-05 -0.95374E-07 1986 0.250E-03
1 F= -.84657335E+03 E0= -.84662216E+03 d E =0.146438E+00