[Wien] hydrogen with no core

[Peter Blaha]

I was doing a simple H2 molecule without problems.

H2.inc looks like:
  1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,0               ( N,KAPPA,OCCUP)
  0

(comes out from a standard init_lapw). You cannot set "0" core orbitals,
you need "1". But of course its occupancy can be zero.

Please use the standard init_lapw inputs.

Am 10.10.2012 22:44, schrieb Ronald Cohen:
> I have been having some problems trying to start
> up hydrogen crystals in wien2k with no core states. I set .inc as:
>
> 0 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
> 0 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
>   0
>
> but mixer fails, and then if I make a fake .clmcor file I get an
> XCPOT3 error. Is there a simple way to force wien2k to use zero core
> states. Thank you so much!
>
> --
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> cohen at gl.ciw.edu
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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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