[Re:04] Step-wise shift of total energy along with lattice constants

Posted on : February 26, 2017 (Sun) 23:35:08

by Administrator

Sorry, I forgot to give one of important notes:
In source/cstate.f, the values of 'sic' and 'eoff' are set in data statements:

data istop/50/, tol/1d-8/, eb/-20d0/, sic/.true./
& ,eoff/ 1d3, 1d3, 1d3,-4d0/

These data control if the self-interaction corrections be made or not. In the present case of Pt, for the lattice constant smaller than around 5.54, the SIC correction will be made. For the lattice constant larger than 5.58, this does not occur. 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. This happens because of the fixed valued of 'eoff' specified in source/cstate.f. To avoid this, you may either switch off the SIC procedure by using the data

data istop/50/, tol/1d-8/, eb/-20d0/, sic/.false./
& ,eoff/ 1d3, 1d3, 1d3,-4d0/

or, if you would like to use SIC, modify data statement as follows:

data istop/50/, tol/1d-8/, eb/-20d0/, sic/.true./
& ,eoff/ 1d3, 1d3, 1d3,-20d0/

The values '-20d0' is rather arbitrary. In this case SIC is applied for f core states
whose energy is higher than -20Ry. If SIC is not applies, the total energy should be around -36804 Ry, while it should be around -36824Ry with SIC.

KKR Administrator