I was doing a simple H2 molecule without problems. H2.inc looks like: 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,0 ( N,KAPPA,OCCUP) 0
(comes out from a standard init_lapw). You cannot set "0" core orbitals, you need "1". But of course its occupancy can be zero. Please use the standard init_lapw inputs. Am 10.10.2012 22:44, schrieb Ronald Cohen: > 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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------