iterations/neb0_image09_iter27_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 0.423609527647E+04 0.42361E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.426491698433E+03 -0.46626E+04 -0.45622E+04 3357 0.329E+02
DAV: 3 -0.942810635992E+03 -0.51632E+03 -0.51412E+03 3120 0.118E+02
DAV: 4 -0.955190963097E+03 -0.12380E+02 -0.12335E+02 3183 0.197E+01
DAV: 5 -0.955598749353E+03 -0.40779E+00 -0.40725E+00 3192 0.323E+00 0.812E+01
DAV: 6 -0.847630287972E+03 0.10797E+03 -0.47124E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.847038753104E+03 0.59153E+00 -0.14742E+01 3507 0.633E+00 0.148E+01
DAV: 8 -0.846708139981E+03 0.33061E+00 -0.19129E+00 3192 0.368E+00 0.607E+00
DAV: 9 -0.846610490883E+03 0.97649E-01 -0.71114E-01 3246 0.206E+00 0.135E+00
DAV: 10 -0.846593189689E+03 0.17301E-01 -0.15056E-01 3138 0.100E+00 0.112E+00
DAV: 11 -0.846576892162E+03 0.16298E-01 -0.32432E-02 3993 0.737E-01 0.106E+00
DAV: 12 -0.846561696518E+03 0.15196E-01 -0.79867E-02 3957 0.879E-01 0.111E+00
DAV: 13 -0.846556218876E+03 0.54776E-02 -0.73518E-02 3615 0.601E-01 0.557E-01
DAV: 14 -0.846550016514E+03 0.62024E-02 -0.86008E-02 3093 0.659E-01 0.738E-01
DAV: 15 -0.846544263133E+03 0.57534E-02 -0.17686E-02 3282 0.275E-01 0.256E-01
DAV: 16 -0.846544481796E+03 -0.21866E-03 -0.14238E-02 3030 0.333E-01 0.359E-01
DAV: 17 -0.846543749470E+03 0.73233E-03 -0.51562E-03 3183 0.164E-01 0.249E-01
DAV: 18 -0.846544704663E+03 -0.95519E-03 -0.28633E-03 3030 0.123E-01 0.137E-01
DAV: 19 -0.846547423831E+03 -0.27192E-02 -0.13223E-03 3237 0.113E-01 0.874E-02
DAV: 20 -0.846550755496E+03 -0.33317E-02 -0.13319E-03 3075 0.113E-01 0.620E-02
DAV: 21 -0.846552914828E+03 -0.21593E-02 -0.76006E-04 3129 0.594E-02 0.527E-02
DAV: 22 -0.846554327025E+03 -0.14122E-02 -0.26242E-04 3084 0.377E-02 0.393E-02
DAV: 23 -0.846555568293E+03 -0.12413E-02 -0.18530E-04 3084 0.295E-02 0.345E-02
DAV: 24 -0.846556283169E+03 -0.71488E-03 -0.12482E-04 2850 0.289E-02 0.178E-02
DAV: 25 -0.846556621165E+03 -0.33800E-03 -0.45317E-05 2562 0.205E-02 0.938E-03
DAV: 26 -0.846556814246E+03 -0.19308E-03 -0.15791E-05 2004 0.111E-02 0.815E-03
DAV: 27 -0.846556914537E+03 -0.10029E-03 -0.75479E-06 1977 0.783E-03 0.303E-03
DAV: 28 -0.846556955448E+03 -0.40911E-04 -0.43013E-06 1977 0.612E-03 0.267E-03
DAV: 29 -0.846556972890E+03 -0.17442E-04 -0.24519E-06 1968 0.344E-03 0.258E-03
DAV: 30 -0.846556976687E+03 -0.37962E-05 -0.85459E-07 2004 0.205E-03
1 F= -.84655698E+03 E0= -.84660637E+03 d E =0.148189E+00