iterations/neb0_image05_iter21_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 0.423186716348E+04 0.42319E+04 -0.23854E+05 2892 0.117E+03
DAV: 2 -0.424950404880E+03 -0.46568E+04 -0.45608E+04 3351 0.329E+02
DAV: 3 -0.940517877840E+03 -0.51557E+03 -0.51326E+03 3120 0.118E+02
DAV: 4 -0.952940415455E+03 -0.12423E+02 -0.12375E+02 3192 0.196E+01
DAV: 5 -0.953350189170E+03 -0.40977E+00 -0.40921E+00 3183 0.322E+00 0.808E+01
DAV: 6 -0.845308672167E+03 0.10804E+03 -0.47095E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.844902539565E+03 0.40613E+00 -0.14371E+01 3552 0.605E+00 0.145E+01
DAV: 8 -0.844549601082E+03 0.35294E+00 -0.94417E-01 3156 0.244E+00 0.604E+00
DAV: 9 -0.844532800274E+03 0.16801E-01 -0.30384E-01 3786 0.280E+00 0.158E+00
DAV: 10 -0.844492503252E+03 0.40297E-01 -0.20186E-01 3192 0.111E+00 0.129E+00
DAV: 11 -0.844470021057E+03 0.22482E-01 -0.64353E-02 3147 0.666E-01 0.112E+00
DAV: 12 -0.844443566570E+03 0.26454E-01 -0.54666E-02 3516 0.708E-01 0.542E-01
DAV: 13 -0.844444334026E+03 -0.76746E-03 -0.37521E-02 3219 0.476E-01 0.637E-01
DAV: 14 -0.844437831450E+03 0.65026E-02 -0.21798E-02 3300 0.367E-01 0.335E-01
DAV: 15 -0.844437298544E+03 0.53291E-03 -0.33654E-02 3165 0.379E-01 0.560E-01
DAV: 16 -0.844433715212E+03 0.35833E-02 -0.11990E-02 3147 0.311E-01 0.258E-01
DAV: 17 -0.844434631135E+03 -0.91592E-03 -0.79569E-03 3039 0.163E-01 0.151E-01
DAV: 18 -0.844436180871E+03 -0.15497E-02 -0.24384E-03 3048 0.110E-01 0.134E-01
DAV: 19 -0.844438805462E+03 -0.26246E-02 -0.12103E-03 3057 0.924E-02 0.864E-02
DAV: 20 -0.844441362389E+03 -0.25569E-02 -0.75417E-04 3084 0.726E-02 0.819E-02
DAV: 21 -0.844443774445E+03 -0.24121E-02 -0.45901E-04 3102 0.527E-02 0.317E-02
DAV: 22 -0.844445150198E+03 -0.13758E-02 -0.28235E-04 3084 0.354E-02 0.633E-02
DAV: 23 -0.844445581969E+03 -0.43177E-03 -0.10367E-04 2886 0.257E-02 0.397E-02
DAV: 24 -0.844446134977E+03 -0.55301E-03 -0.31662E-04 3012 0.383E-02 0.628E-02
DAV: 25 -0.844446308433E+03 -0.17346E-03 -0.10861E-04 3048 0.228E-02 0.270E-02
DAV: 26 -0.844446462207E+03 -0.15377E-03 -0.17365E-05 2004 0.879E-03 0.152E-02
DAV: 27 -0.844446549298E+03 -0.87092E-04 -0.15866E-05 1968 0.824E-03 0.439E-03
DAV: 28 -0.844446581578E+03 -0.32279E-04 -0.40522E-06 1995 0.536E-03 0.189E-03
DAV: 29 -0.844446598797E+03 -0.17219E-04 -0.19578E-06 1968 0.372E-03 0.193E-03
DAV: 30 -0.844446603721E+03 -0.49246E-05 -0.13117E-06 1995 0.286E-03
1 F= -.84444660E+03 E0= -.84449574E+03 d E =0.147408E+00