iterations/neb0_image05_iter14_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 0.422624665477E+04 0.42262E+04 -0.23849E+05 2892 0.117E+03
DAV: 2 -0.425125990483E+03 -0.46514E+04 -0.45558E+04 3369 0.329E+02
DAV: 3 -0.939766346143E+03 -0.51464E+03 -0.51233E+03 3120 0.118E+02
DAV: 4 -0.952155869880E+03 -0.12390E+02 -0.12344E+02 3201 0.196E+01
DAV: 5 -0.952558624431E+03 -0.40275E+00 -0.40223E+00 3192 0.320E+00 0.809E+01
DAV: 6 -0.844424968508E+03 0.10813E+03 -0.47234E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.844012710325E+03 0.41226E+00 -0.14330E+01 3525 0.611E+00 0.146E+01
DAV: 8 -0.843688112712E+03 0.32460E+00 -0.94059E-01 3165 0.234E+00 0.598E+00
DAV: 9 -0.843644064461E+03 0.44048E-01 -0.41502E-01 3183 0.149E+00 0.875E-01
DAV: 10 -0.843644476264E+03 -0.41180E-03 -0.66893E-02 3102 0.579E-01 0.578E-01
DAV: 11 -0.843640805809E+03 0.36705E-02 -0.69026E-03 3129 0.219E-01 0.316E-01
DAV: 12 -0.843637588733E+03 0.32171E-02 -0.67950E-03 3048 0.247E-01 0.118E-01
DAV: 13 -0.843638201507E+03 -0.61277E-03 -0.39414E-03 3057 0.208E-01 0.132E-01
DAV: 14 -0.843640953712E+03 -0.27522E-02 -0.25440E-03 3066 0.128E-01 0.900E-02
DAV: 15 -0.843644424029E+03 -0.34703E-02 -0.75795E-04 3039 0.762E-02 0.401E-02
DAV: 16 -0.843647961963E+03 -0.35379E-02 -0.82427E-04 3039 0.649E-02 0.388E-02
DAV: 17 -0.843649316303E+03 -0.13543E-02 -0.27033E-04 3120 0.407E-02 0.235E-02
DAV: 18 -0.843649833606E+03 -0.51730E-03 -0.34376E-05 2580 0.164E-02 0.175E-02
DAV: 19 -0.843650427171E+03 -0.59356E-03 -0.46617E-05 2670 0.201E-02 0.795E-03
DAV: 20 -0.843650573385E+03 -0.14621E-03 -0.27200E-05 2391 0.140E-02 0.716E-03
DAV: 21 -0.843650632062E+03 -0.58678E-04 -0.65694E-06 1986 0.690E-03 0.545E-03
DAV: 22 -0.843650660657E+03 -0.28594E-04 -0.38094E-06 2022 0.438E-03 0.320E-03
DAV: 23 -0.843650669814E+03 -0.91569E-05 -0.16837E-06 1995 0.280E-03
1 F= -.84365067E+03 E0= -.84365676E+03 d E =0.182746E-01