[Wien] Calculation for Heavy atom

[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.
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