Dear All, Is it possible to perform a calculation in Wien2k for the charge density of a very heavy atom eg. #116 or 120? Also, would the answers be sensible?
Eg. for #116 I tried this case.inst: Up Rn 5 5, 3,3.0 N 5, 3,3.0 N 5,-4,4.0 N 5,-4,4.0 N 6, 2,1.0 N 6, 2,0.0 N 7,-1,1.0 N 7,-1,1.0 N 7, 1,1.0 N 7, 1,1.0 N **** **** END of input (instgen_lapw) And case.struct Title P LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 18.897269 18.897269 18.897269 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Up NPT= 781 R0=0.00000100 RMT= 3.5000 Z:116.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 But I receive errors after trying to run lstart: error: Elemant120.inst not consistent with Z edit Elemant120.inst and rerun lstart afterwards or change Z in StructGen! If I try to put 5g states into case.inst (for element #120) lstart stops with a format error. Thank you, David Tompsett. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111107/89941621/attachment.htm>