I am 99.999% certain that the "better" the description (functional/U etc)
of a given system is, the more rapidly it will converge (larger radius of
convergence). Does anyone know of any literature on this beyond their
experience, or is this just a "Marks Hypothesis"?
--
Professor Laurence Marks
Dear Prof. Blaha & all,
I may have solved the problem by following the FAQ
on the wien2k website. I have reduced the mixing parameter to 0.05 & have
changed the scheme to PRATT. It has already run for 3 cycles without
showing any error. As advised in FAQ I will change
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