iterations/neb0_image04_iter74_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 0.423714337061E+04 0.42371E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428847713328E+03 -0.46660E+04 -0.45692E+04 3357 0.329E+02
DAV: 3 -0.942876472359E+03 -0.51403E+03 -0.51180E+03 3120 0.117E+02
DAV: 4 -0.955191170496E+03 -0.12315E+02 -0.12268E+02 3183 0.196E+01
DAV: 5 -0.955596708078E+03 -0.40554E+00 -0.40500E+00 3219 0.321E+00 0.812E+01
DAV: 6 -0.847589187164E+03 0.10801E+03 -0.47039E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847134050375E+03 0.45514E+00 -0.14425E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846800819666E+03 0.33323E+00 -0.96383E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846752117139E+03 0.48703E-01 -0.40654E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846757494318E+03 -0.53772E-02 -0.73398E-02 3111 0.608E-01 0.596E-01
DAV: 11 -0.846756763961E+03 0.73036E-03 -0.66649E-03 3120 0.210E-01 0.342E-01
DAV: 12 -0.846757165855E+03 -0.40189E-03 -0.71494E-03 3066 0.244E-01 0.120E-01
DAV: 13 -0.846760007890E+03 -0.28420E-02 -0.44109E-03 3156 0.214E-01 0.138E-01
DAV: 14 -0.846763940701E+03 -0.39328E-02 -0.31141E-03 3111 0.147E-01 0.971E-02
DAV: 15 -0.846768558424E+03 -0.46177E-02 -0.11835E-03 3084 0.894E-02 0.359E-02
DAV: 16 -0.846770825111E+03 -0.22667E-02 -0.43573E-04 3102 0.500E-02 0.372E-02
DAV: 17 -0.846771992937E+03 -0.11678E-02 -0.22098E-04 3093 0.362E-02 0.253E-02
DAV: 18 -0.846772736735E+03 -0.74380E-03 -0.29735E-05 2409 0.192E-02 0.136E-02
DAV: 19 -0.846773311156E+03 -0.57442E-03 -0.39948E-05 2670 0.209E-02 0.721E-03
DAV: 20 -0.846773417884E+03 -0.10673E-03 -0.31152E-05 2670 0.140E-02 0.671E-03
DAV: 21 -0.846773457867E+03 -0.39983E-04 -0.33598E-06 1995 0.431E-03 0.607E-03
DAV: 22 -0.846773479514E+03 -0.21647E-04 -0.22081E-06 1986 0.336E-03 0.278E-03
DAV: 23 -0.846773486660E+03 -0.71458E-05 -0.16797E-06 1995 0.288E-03
1 F= -.84677349E+03 E0= -.84677735E+03 d E =0.115958E-01