[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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