[Wien] Problem regarding case.inq file
William Lafargue-dit-Hauret
william.lafargue-dit-hauret at univ-rennes1.fr
Tue Jun 26 01:25:42 CEST 2018
Dear Bushra,
As mentioned by the error, you have to reduce your number of studied
atoms. After briefly looking at your input file, you can restrict this
number to 3 and only specify cases for atoms number 7, 11 and 12.
Best,
William
Le 26/06/2018 à 01:11, BUSHRA SABIR a écrit :
> Respected Peter Blaha and wien2k users
>
> I am working on 30 atom structure with no symmetry present. when i am
> trying to calculate d states splitting for Ru with following case.inq
> file (x qtl -band -up)
> -9.0 3.0 Emin Emax
> 30 number of atoms
> 1 -2 0 0 iatom,qsplit,symmetrize,locrot
> 4 0 1 2 3 nL, l-values
> 2 -2 0 0 iatom,qsplit,symmetrize,locrot
> 4 0 1 2 3 nL, l-values
> 3 -2 0 0 iatom,qsplit,symmetrize,locrot
> 4 0 1 2 3 nL, l-values
> 4 -2 0 0 iatom,qsplit,symmetrize,locrot
> 4 0 1 2 3 nL, l-values
> 5 -2 0 0 iatom,qsplit,symmetrize,locrot
> 4 0 1 2 3 nL, l-values
> 6 -2 0 0 iatom,qsplit,symmetrize,locrot
> 4 0 1 2 3 nL, l-values
> 7 2 1 2 iatom,qsplit,symmetrize,locrot
> 3 0 1 2 nL, l-values
> -0.6795 -0.2185 0.1643
> -.1921 0.517 -0.1568
> 8 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 9 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 10 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 11 2 1 2 iatom,qsplit,symmetrize,locrot
> 3 0 1 2 nL, l-values
> -0.2203 -0.7218 -0.1529
> -0.4813 -0.1829 -0.1806
> 12 2 1 2 iatom,qsplit,symmetrize,locrot
> 3 0 1 2 nL, l-values
> 0.6715 0.4586 -0.1752
> -0.220 -0.7217 -0.1528
> 13 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 14 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 15 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 16 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 17 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 18 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 19 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 20 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 21 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 22 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 23 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 24 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 25 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 26 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 27 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 28 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 29 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
> 30 -2 0 0 iatom,qsplit,symmetrize,locrot
> 2 0 1 nL, l-values
>
> it give me error
>
> ERROR: more than 25 atoms not supported
> 0.005u 0.038s 0.00.09 33.3% 0+0k 0+16io 0pf+0w
>
> what should i do?
>
> Bushra
> UC Davis,CA
> ------------------------------------------------------------------------
>
>
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--
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hauret at univ-rennes1.fr
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