iterations/neb0_image08_iter84_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 0.423658864230E+04 0.42366E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430070822539E+03 -0.46667E+04 -0.45680E+04 3378 0.329E+02
DAV: 3 -0.943018319244E+03 -0.51295E+03 -0.51079E+03 3120 0.117E+02
DAV: 4 -0.955188014461E+03 -0.12170E+02 -0.12125E+02 3183 0.195E+01
DAV: 5 -0.955587316156E+03 -0.39930E+00 -0.39878E+00 3210 0.320E+00 0.812E+01
DAV: 6 -0.847614096720E+03 0.10797E+03 -0.47155E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.847002279409E+03 0.61182E+00 -0.14900E+01 3516 0.643E+00 0.148E+01
DAV: 8 -0.846678212623E+03 0.32407E+00 -0.17780E+00 3174 0.345E+00 0.602E+00
DAV: 9 -0.846583138651E+03 0.95074E-01 -0.80877E-01 3291 0.211E+00 0.150E+00
DAV: 10 -0.846540740574E+03 0.42398E-01 -0.19496E-01 3570 0.143E+00 0.134E+00
DAV: 11 -0.846537075826E+03 0.36647E-02 -0.15873E-01 3516 0.863E-01 0.909E-01
DAV: 12 -0.846526900502E+03 0.10175E-01 -0.11480E-01 3390 0.835E-01 0.958E-01
DAV: 13 -0.846516353215E+03 0.10547E-01 -0.56059E-02 3453 0.444E-01 0.407E-01
DAV: 14 -0.846513344063E+03 0.30092E-02 -0.16831E-02 3093 0.361E-01 0.352E-01
DAV: 15 -0.846511293918E+03 0.20501E-02 -0.96138E-03 3345 0.226E-01 0.224E-01
DAV: 16 -0.846511276838E+03 0.17080E-04 -0.46714E-03 3183 0.162E-01 0.163E-01
DAV: 17 -0.846512583918E+03 -0.13071E-02 -0.33026E-03 3309 0.148E-01 0.190E-01
DAV: 18 -0.846514217001E+03 -0.16331E-02 -0.37749E-03 3228 0.129E-01 0.165E-01
DAV: 19 -0.846517349805E+03 -0.31328E-02 -0.30309E-03 3120 0.119E-01 0.800E-02
DAV: 20 -0.846519998253E+03 -0.26484E-02 -0.85307E-04 3102 0.720E-02 0.560E-02
DAV: 21 -0.846522614221E+03 -0.26160E-02 -0.37996E-04 3084 0.483E-02 0.277E-02
DAV: 22 -0.846523573451E+03 -0.95923E-03 -0.11648E-04 3174 0.275E-02 0.211E-02
DAV: 23 -0.846524058162E+03 -0.48471E-03 -0.33126E-05 2175 0.201E-02 0.173E-02
DAV: 24 -0.846524522086E+03 -0.46392E-03 -0.30585E-05 2391 0.157E-02 0.922E-03
DAV: 25 -0.846524734192E+03 -0.21211E-03 -0.13204E-05 1986 0.102E-02 0.657E-03
DAV: 26 -0.846524861926E+03 -0.12773E-03 -0.85294E-06 1959 0.947E-03 0.496E-03
DAV: 27 -0.846524910694E+03 -0.48768E-04 -0.54155E-06 1995 0.508E-03 0.359E-03
DAV: 28 -0.846524928370E+03 -0.17676E-04 -0.16783E-06 1986 0.287E-03 0.279E-03
DAV: 29 -0.846524945378E+03 -0.17008E-04 -0.16744E-06 1959 0.305E-03 0.962E-04
DAV: 30 -0.846524949442E+03 -0.40641E-05 -0.78675E-07 1986 0.196E-03
1 F= -.84652495E+03 E0= -.84657516E+03 d E =0.150628E+00