iterations/neb0_image03_iter50_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 0.423582434812E+04 0.42358E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430151973522E+03 -0.46660E+04 -0.45665E+04 3363 0.329E+02
DAV: 3 -0.943076000250E+03 -0.51292E+03 -0.51071E+03 3120 0.117E+02
DAV: 4 -0.955309914693E+03 -0.12234E+02 -0.12188E+02 3192 0.195E+01
DAV: 5 -0.955712349104E+03 -0.40243E+00 -0.40191E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847616457268E+03 0.10810E+03 -0.47055E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847155321221E+03 0.46114E+00 -0.14500E+01 3543 0.612E+00 0.146E+01
DAV: 8 -0.846823154389E+03 0.33217E+00 -0.97055E-01 3156 0.237E+00 0.594E+00
DAV: 9 -0.846778364701E+03 0.44790E-01 -0.40795E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846785163271E+03 -0.67986E-02 -0.74905E-02 3120 0.613E-01 0.600E-01
DAV: 11 -0.846785105695E+03 0.57577E-04 -0.67090E-03 3129 0.208E-01 0.346E-01
DAV: 12 -0.846786479671E+03 -0.13740E-02 -0.70809E-03 3066 0.242E-01 0.120E-01
DAV: 13 -0.846790030540E+03 -0.35509E-02 -0.44170E-03 3237 0.212E-01 0.136E-01
DAV: 14 -0.846794313808E+03 -0.42833E-02 -0.30266E-03 3075 0.145E-01 0.960E-02
DAV: 15 -0.846798929198E+03 -0.46154E-02 -0.11019E-03 3174 0.828E-02 0.340E-02
DAV: 16 -0.846801523632E+03 -0.25944E-02 -0.46379E-04 3084 0.505E-02 0.373E-02
DAV: 17 -0.846802618635E+03 -0.10950E-02 -0.22472E-04 3147 0.378E-02 0.259E-02
DAV: 18 -0.846803268985E+03 -0.65035E-03 -0.31200E-05 2481 0.194E-02 0.141E-02
DAV: 19 -0.846803854812E+03 -0.58583E-03 -0.41343E-05 2679 0.222E-02 0.695E-03
DAV: 20 -0.846803964856E+03 -0.11004E-03 -0.32672E-05 2715 0.144E-02 0.678E-03
DAV: 21 -0.846804007756E+03 -0.42900E-04 -0.32976E-06 2004 0.459E-03 0.583E-03
DAV: 22 -0.846804029969E+03 -0.22213E-04 -0.23174E-06 1986 0.347E-03 0.258E-03
DAV: 23 -0.846804039168E+03 -0.91988E-05 -0.15588E-06 1986 0.304E-03
1 F= -.84680404E+03 E0= -.84680790E+03 d E =0.115959E-01