[Wien] hydrogen with no core

Ronald Cohen cohen at gl.ciw.edu
Wed Oct 10 22:44:02 CEST 2012


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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