[Wien] LSTART Error

[Peter Blaha]

Don't change case.inst.    You do not need to make Eu divalent in case.inst.
We make scf-calculations, and if an ion wants to be divalent, it will come out
automatically. You may need  LDA+U or hybrids for EuO !

Am 11.09.2012 21:37, schrieb mostefa djermouni:
> Dear Wien2k Users,
>
> I have used Wien2k_10.1 version to calculate Divalent EuO compound, so my wine2k is compiled with ifort 11.1.080 which the MKL are included.
> My problem is :
> When I change in .inst the electronic configuration of Eu and make it Divalent, I found an error like this:
>
> LSTART ENDS
> 0.044u 0.012s 0:01.99 2.5%	0+0k 0+336io 0pf+0w
> ERROR !!! nstop,iter,tets,test 312 4 9.999999939225290E-009
> You have to change your atomic configuration in EuO.inst
>
> This is my .inst file, is the configuration true ? If no, Please guide me.
>
> Eu
> Xe 3
> 4, 3,3.0  N
> 4, 3,0.0  N
> 4,-4,4.0  N
> 4,-4,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,0.0  N
> ****
> ****         END of input
>   (instgen_lapw)
>
> What shall I do to fix this problem ?
>
> Thanks in advance
>
> -------------------------------------------------------
>
> Mostefa DJERMOUNI
> Modeling and Simulation in Materials Science Laboratory
> University of Sidi Bel-Abbes
> 22000 Sidi Bel-Abbes, Algeria
> Tel: +213 795 626 105
> -------------------------------------------------------
>
>
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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
-----------------------------------------