Laurence Marks píše v Pá 10. 10. 2014 v 11:23 -0500: > What RMT's? This is still with the original RMTs, e.g. the ones which are produced by setrmt new scheme.
O:1.57 Ti:1.74 Si:1.44 > > 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 > _______________________________________________ > 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 _______________________________________________ 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