[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 90.00 90.00 90.00
> ATOM   1: X=0. Y=0. Z=0.
>MULT= 1  ISPLIT= 2
> Up NPT=  781  R0=0.0100 RMT=3.5000   Z:116.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>   0.000 1.000 0.000
>   0.000 0.000 1.000
>
> 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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> Wien at zeus.theochem.tuwien.ac.at
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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
-

[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 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Up NPT=  781  R0=0.0100 RMT=3.5000   Z:116.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000

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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