Dear colleagues,
thank you all for your interest in my problem. L. Marks was absolutely right, and it was all my silly mistake that I had forgotten to switch the TOT mode to FOR in case.in2 (c) when I looked at the forces in the supercell after the density was converged. Thanks for the help. The values: MMI and :CTO and: QTL, as well as the total energies of the cells are just fine. But only if the k-grid shift is rejected. If I use the 6x6 grid for the 2x2 supercell with the k-grid shift, total energies are slightly different as well as other quantities. I note that I understand the limitations of the open core approximation, but in my calculations of crystal electric field parameters it is an absolutely necessary step.
Best regards, Artem Tarasov Department of Solid State Electronics Saint Petersburg University _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
