In WIEN2k many "seurity checks" are introduced, which should avoid that users make "nonsense".
If you want to make such calculations, you have to hack the code. Am 08.11.2011 00:07, schrieb David Tompsett: > 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. > > > _______________________________________________ > 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 -----------------------------------------
