./iterations/neb0_image03_iter63_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 0.423660071822E+04 0.42366E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431305023348E+03 -0.46679E+04 -0.45686E+04 3372 0.329E+02
DAV: 3 -0.943245211219E+03 -0.51194E+03 -0.50975E+03 3120 0.117E+02
DAV: 4 -0.955402674657E+03 -0.12157E+02 -0.12112E+02 3183 0.195E+01
DAV: 5 -0.955801553453E+03 -0.39888E+00 -0.39835E+00 3201 0.319E+00 0.813E+01
DAV: 6 -0.847725107878E+03 0.10808E+03 -0.47043E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.847258916316E+03 0.46619E+00 -0.14491E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.846925375675E+03 0.33354E+00 -0.96844E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.846878698363E+03 0.46677E-01 -0.40684E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846885357539E+03 -0.66592E-02 -0.73983E-02 3129 0.610E-01 0.597E-01
DAV: 11 -0.846885281707E+03 0.75833E-04 -0.67199E-03 3120 0.209E-01 0.341E-01
DAV: 12 -0.846886739828E+03 -0.14581E-02 -0.69794E-03 3075 0.241E-01 0.119E-01
DAV: 13 -0.846890449059E+03 -0.37092E-02 -0.44766E-03 3237 0.212E-01 0.136E-01
DAV: 14 -0.846894873842E+03 -0.44248E-02 -0.29887E-03 3075 0.144E-01 0.943E-02
DAV: 15 -0.846899529348E+03 -0.46555E-02 -0.10987E-03 3183 0.820E-02 0.335E-02
DAV: 16 -0.846902064001E+03 -0.25347E-02 -0.44844E-04 3084 0.492E-02 0.369E-02
DAV: 17 -0.846903156885E+03 -0.10929E-02 -0.21429E-04 3120 0.369E-02 0.253E-02
DAV: 18 -0.846903846001E+03 -0.68912E-03 -0.31456E-05 2436 0.198E-02 0.135E-02
DAV: 19 -0.846904412532E+03 -0.56653E-03 -0.40170E-05 2679 0.218E-02 0.678E-03
DAV: 20 -0.846904525846E+03 -0.11331E-03 -0.31237E-05 2688 0.144E-02 0.658E-03
DAV: 21 -0.846904565424E+03 -0.39578E-04 -0.33997E-06 1995 0.449E-03 0.576E-03
DAV: 22 -0.846904585847E+03 -0.20423E-04 -0.20843E-06 1995 0.327E-03 0.262E-03
DAV: 23 -0.846904594974E+03 -0.91272E-05 -0.15443E-06 1986 0.306E-03
1 F= -.84690459E+03 E0= -.84690846E+03 d E =0.115959E-01