iterations/neb0_image01_iter83_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 0.423262738058E+04 0.42326E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430604929158E+03 -0.46632E+04 -0.45605E+04 3366 0.329E+02
DAV: 3 -0.943512387158E+03 -0.51291E+03 -0.51068E+03 3120 0.117E+02
DAV: 4 -0.955710993667E+03 -0.12199E+02 -0.12154E+02 3183 0.195E+01
DAV: 5 -0.956111820356E+03 -0.40083E+00 -0.40030E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.848062586558E+03 0.10805E+03 -0.47082E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847596916258E+03 0.46567E+00 -0.14419E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847258422013E+03 0.33849E+00 -0.96310E-01 3138 0.236E+00 0.593E+00
DAV: 9 -0.847211325695E+03 0.47096E-01 -0.41131E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847217718613E+03 -0.63929E-02 -0.69887E-02 3165 0.591E-01 0.591E-01
DAV: 11 -0.847217570859E+03 0.14775E-03 -0.63564E-03 3120 0.206E-01 0.332E-01
DAV: 12 -0.847219077745E+03 -0.15069E-02 -0.70966E-03 3039 0.245E-01 0.117E-01
DAV: 13 -0.847222489357E+03 -0.34116E-02 -0.44004E-03 3201 0.209E-01 0.135E-01
DAV: 14 -0.847226475132E+03 -0.39858E-02 -0.27531E-03 3120 0.136E-01 0.941E-02
DAV: 15 -0.847231466254E+03 -0.49911E-02 -0.12431E-03 3048 0.869E-02 0.366E-02
DAV: 16 -0.847233654366E+03 -0.21881E-02 -0.40440E-04 3156 0.477E-02 0.370E-02
DAV: 17 -0.847234688989E+03 -0.10346E-02 -0.19383E-04 3084 0.333E-02 0.253E-02
DAV: 18 -0.847235420860E+03 -0.73187E-03 -0.27522E-05 2355 0.183E-02 0.134E-02
DAV: 19 -0.847235985187E+03 -0.56433E-03 -0.41554E-05 2715 0.212E-02 0.728E-03
DAV: 20 -0.847236078420E+03 -0.93232E-04 -0.32258E-05 2706 0.143E-02 0.692E-03
DAV: 21 -0.847236111033E+03 -0.32614E-04 -0.32942E-06 2004 0.418E-03 0.591E-03
DAV: 22 -0.847236131322E+03 -0.20288E-04 -0.20693E-06 1995 0.332E-03 0.270E-03
DAV: 23 -0.847236140380E+03 -0.90585E-05 -0.15814E-06 1977 0.308E-03
1 F= -.84723614E+03 E0= -.84724001E+03 d E =0.115958E-01