[Wien] hydrogen with no core

[Laurence Marks]

I know about this issue, and I thought I had fixed it, but I might not
have. Are you using 12.1/MSR1? Can you please send your struct file.

On Wed, Oct 10, 2012 at 3:44 PM, Ronald Cohen <cohen at gl.ciw.edu> wrote:
> I have been having some problems trying to start
> up hydrogen crystals in wien2k with no core states. I set .inc as:
>
> 0 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 0 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
>  0
>
> but mixer fails, and then if I make a fake .clmcor file I get an
> XCPOT3 error. Is there a simple way to force wien2k to use zero core
> states. Thank you so much!
>
> --
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> cohen at gl.ciw.edu
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi