[Wien] Calculation for Heavy atom

[Peter Blaha]

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.
>
>
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-- 
-----------------------------------------
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
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