iterations/neb0_image04_iter72_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 0.423739894362E+04 0.42374E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428874967351E+03 -0.46663E+04 -0.45695E+04 3357 0.329E+02
DAV: 3 -0.942898862664E+03 -0.51402E+03 -0.51179E+03 3120 0.117E+02
DAV: 4 -0.955211305251E+03 -0.12312E+02 -0.12266E+02 3183 0.196E+01
DAV: 5 -0.955616761103E+03 -0.40546E+00 -0.40492E+00 3219 0.321E+00 0.812E+01
DAV: 6 -0.847570662201E+03 0.10805E+03 -0.47045E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847113289657E+03 0.45737E+00 -0.14444E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846780493771E+03 0.33280E+00 -0.96452E-01 3156 0.236E+00 0.594E+00
DAV: 9 -0.846731878826E+03 0.48615E-01 -0.40722E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.846737173016E+03 -0.52942E-02 -0.73554E-02 3111 0.610E-01 0.595E-01
DAV: 11 -0.846736427527E+03 0.74549E-03 -0.66627E-03 3102 0.211E-01 0.340E-01
DAV: 12 -0.846736836348E+03 -0.40882E-03 -0.71251E-03 3057 0.245E-01 0.119E-01
DAV: 13 -0.846739709031E+03 -0.28727E-02 -0.44144E-03 3156 0.215E-01 0.137E-01
DAV: 14 -0.846743656946E+03 -0.39479E-02 -0.31056E-03 3111 0.147E-01 0.967E-02
DAV: 15 -0.846748249573E+03 -0.45926E-02 -0.11782E-03 3066 0.886E-02 0.357E-02
DAV: 16 -0.846750531226E+03 -0.22817E-02 -0.43008E-04 3111 0.499E-02 0.369E-02
DAV: 17 -0.846751711618E+03 -0.11804E-02 -0.22442E-04 3093 0.366E-02 0.254E-02
DAV: 18 -0.846752435956E+03 -0.72434E-03 -0.29786E-05 2445 0.192E-02 0.139E-02
DAV: 19 -0.846753005264E+03 -0.56931E-03 -0.41148E-05 2688 0.212E-02 0.710E-03
DAV: 20 -0.846753110897E+03 -0.10563E-03 -0.31332E-05 2706 0.140E-02 0.694E-03
DAV: 21 -0.846753151885E+03 -0.40987E-04 -0.33441E-06 1995 0.438E-03 0.613E-03
DAV: 22 -0.846753173161E+03 -0.21276E-04 -0.23362E-06 1977 0.342E-03 0.274E-03
DAV: 23 -0.846753180309E+03 -0.71477E-05 -0.16423E-06 1986 0.284E-03
1 F= -.84675318E+03 E0= -.84675705E+03 d E =0.115958E-01