iterations/neb0_image07_iter77_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 0.423815402745E+04 0.42382E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.429000448613E+03 -0.46672E+04 -0.45693E+04 3375 0.329E+02
DAV: 3 -0.942797570384E+03 -0.51380E+03 -0.51162E+03 3120 0.117E+02
DAV: 4 -0.955024990587E+03 -0.12227E+02 -0.12182E+02 3183 0.195E+01
DAV: 5 -0.955425851911E+03 -0.40086E+00 -0.40032E+00 3183 0.320E+00 0.812E+01
DAV: 6 -0.847520287180E+03 0.10791E+03 -0.47110E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846853945441E+03 0.66634E+00 -0.14919E+01 3516 0.655E+00 0.149E+01
DAV: 8 -0.846585778112E+03 0.26817E+00 -0.27679E+00 3165 0.377E+00 0.606E+00
DAV: 9 -0.846462001795E+03 0.12378E+00 -0.77290E-01 3228 0.204E+00 0.143E+00
DAV: 10 -0.846464569950E+03 -0.25682E-02 -0.19721E-01 3327 0.115E+00 0.162E+00
DAV: 11 -0.846424937675E+03 0.39632E-01 -0.33015E-02 3597 0.658E-01 0.980E-01
DAV: 12 -0.846424566745E+03 0.37093E-03 -0.14257E-01 3579 0.735E-01 0.132E+00
DAV: 13 -0.846412045590E+03 0.12521E-01 -0.12185E-01 3786 0.615E-01 0.786E-01
DAV: 14 -0.846400728807E+03 0.11317E-01 -0.29200E-02 3084 0.492E-01 0.396E-01
DAV: 15 -0.846399477050E+03 0.12518E-02 -0.20663E-02 3246 0.314E-01 0.301E-01
DAV: 16 -0.846400890002E+03 -0.14130E-02 -0.10826E-02 3309 0.304E-01 0.548E-01
DAV: 17 -0.846397925133E+03 0.29649E-02 -0.37958E-03 3165 0.179E-01 0.267E-01
DAV: 18 -0.846399472399E+03 -0.15473E-02 -0.26710E-03 3003 0.116E-01 0.139E-01
DAV: 19 -0.846401735990E+03 -0.22636E-02 -0.14627E-03 3210 0.127E-01 0.744E-02
DAV: 20 -0.846404959808E+03 -0.32238E-02 -0.12952E-03 3075 0.103E-01 0.600E-02
DAV: 21 -0.846407509338E+03 -0.25495E-02 -0.43082E-04 3102 0.555E-02 0.392E-02
DAV: 22 -0.846408775937E+03 -0.12666E-02 -0.17538E-04 3093 0.385E-02 0.430E-02
DAV: 23 -0.846409936171E+03 -0.11602E-02 -0.19972E-04 3030 0.322E-02 0.218E-02
DAV: 24 -0.846410465849E+03 -0.52968E-03 -0.54674E-05 2580 0.243E-02 0.133E-02
DAV: 25 -0.846410761440E+03 -0.29559E-03 -0.34427E-05 2382 0.157E-02 0.145E-02
DAV: 26 -0.846410943547E+03 -0.18211E-03 -0.11594E-05 1968 0.954E-03 0.475E-03
DAV: 27 -0.846410999207E+03 -0.55660E-04 -0.51584E-06 1986 0.665E-03 0.386E-03
DAV: 28 -0.846411022027E+03 -0.22820E-04 -0.29206E-06 1986 0.471E-03 0.425E-03
DAV: 29 -0.846411037854E+03 -0.15827E-04 -0.18301E-06 1968 0.302E-03 0.261E-03
DAV: 30 -0.846411041958E+03 -0.41045E-05 -0.96231E-07 1986 0.224E-03
1 F= -.84641104E+03 E0= -.84645893E+03 d E =0.143676E+00