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
