What RMT's? On Fri, Oct 10, 2014 at 11:18 AM, Pavel Ondračka <pavel.ondra...@email.cz> wrote:
> Laurence Marks píše v Pá 10. 10. 2014 v 09:03 -0500: > > I forgot that your case has no inversion symmetry -- you need to use > > "x RMTCheck -c". Please send me that output so I can make educated > > guesses. > > x RMTCheck -c output attached. > > > > > > If you are using -it then increasing nband and emax can help. The > > iterative methods use an expansion in terms of the previous > > eigensolutions, both occupied and some unoccupied. If this expansion > > is not "adequate" I am pretty certain one starts to get ghostbands and > > many other problems. (This is more intuition and experience than any > > proper math.) > > > > > > I do know that for MSR1a one can often improve things a little by > > using more solutions, the speed cost is very minor so long and you do > > not use extreme increases. I also prefer -noHinv, but that is my > > personal view not a general suggestion. > > > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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