8/28/2023 0 Comments Sic lattice constant![]() I did not find any change in parameters, even without the modification of source/spmain.f. I tried the following input with and without your suggestion, but both calculations show the same energy jump at between a=5.5 and 5.6 Bohr.Ĭ edelt ewidth reltyp sdftyp magtyp recordįollowing the total energy with decreasing the lttice constant. Step-wise shift of total energy along with lattice constants If SIC is not applies, the total energy should be around -36804 Ry, while it should be around -36824Ry with SIC. In this case SIC is applied for f core states Or, if you would like to use SIC, modify data statement as follows: To avoid this, you may either switch off the SIC procedure by using the dataĭata istop/50/, tol/1d-8/, eb/-20d0/, sic/.false./ This happens because of the fixed valued of 'eoff' specified in source/cstate.f. For a intermediate value of the lattice constant 5.54~5.58, actually there are two solutions, SIC being included for one of them, not for another. For the lattice constant larger than 5.58, this does not occur. In the present case of Pt, for the lattice constant smaller than around 5.54, the SIC correction will be made. These data control if the self-interaction corrections be made or not. In source/cstate.f, the values of 'sic' and 'eoff' are set in data statements:ĭata istop/50/, tol/1d-8/, eb/-20d0/, sic/.true./ Sorry, I forgot to give one of important notes: ![]()
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