iterations/neb0_image03_iter71_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 0.423643852903E+04 0.42364E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.431324578040E+03 -0.46678E+04 -0.45681E+04 3372 0.329E+02
DAV: 3 -0.943205170185E+03 -0.51188E+03 -0.50969E+03 3120 0.117E+02
DAV: 4 -0.955362816110E+03 -0.12158E+02 -0.12112E+02 3183 0.195E+01
DAV: 5 -0.955762119650E+03 -0.39930E+00 -0.39878E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847771045651E+03 0.10799E+03 -0.47023E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847309976857E+03 0.46107E+00 -0.14470E+01 3543 0.610E+00 0.146E+01
DAV: 8 -0.846974814292E+03 0.33516E+00 -0.96665E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846928269927E+03 0.46544E-01 -0.40822E-01 3183 0.152E+00 0.855E-01
DAV: 10 -0.846935367703E+03 -0.70978E-02 -0.74357E-02 3129 0.612E-01 0.600E-01
DAV: 11 -0.846935505624E+03 -0.13792E-03 -0.68120E-03 3120 0.209E-01 0.344E-01
DAV: 12 -0.846937172677E+03 -0.16671E-02 -0.69418E-03 3084 0.241E-01 0.119E-01
DAV: 13 -0.846940985803E+03 -0.38131E-02 -0.45516E-03 3255 0.213E-01 0.135E-01
DAV: 14 -0.846945427581E+03 -0.44418E-02 -0.29878E-03 3084 0.143E-01 0.945E-02
DAV: 15 -0.846950091437E+03 -0.46639E-02 -0.11146E-03 3183 0.805E-02 0.339E-02
DAV: 16 -0.846952601800E+03 -0.25104E-02 -0.43868E-04 3102 0.489E-02 0.374E-02
DAV: 17 -0.846953681531E+03 -0.10797E-02 -0.22743E-04 3102 0.376E-02 0.260E-02
DAV: 18 -0.846954366295E+03 -0.68476E-03 -0.32389E-05 2526 0.198E-02 0.141E-02
DAV: 19 -0.846954943271E+03 -0.57698E-03 -0.41546E-05 2706 0.219E-02 0.689E-03
DAV: 20 -0.846955059305E+03 -0.11603E-03 -0.31394E-05 2688 0.145E-02 0.673E-03
DAV: 21 -0.846955098345E+03 -0.39040E-04 -0.35323E-06 2004 0.452E-03 0.590E-03
DAV: 22 -0.846955118470E+03 -0.20125E-04 -0.20631E-06 1986 0.323E-03 0.275E-03
DAV: 23 -0.846955127949E+03 -0.94789E-05 -0.16208E-06 1995 0.308E-03
1 F= -.84695513E+03 E0= -.84695899E+03 d E =0.115959E-01