[Wien] Problem with DOS for Fe-Pd system

[Robert Laskowski]

Hi,
if you did it with kgen, there is no reason not to trust the list, actual 
number in IBZ depends on symmetry operations you have. 

regards

Robert

On Friday 17 September 2010 12:18:58 Maxim Rakitin wrote:
>   Dear Robert,
> 
> Thank you for such quick reply, I've increased the number of k-points to
> 4x4x4, so there are 32 irreducible k-points now (with shift):
>           1         1         1         1         8  2.0 -7.0
> 1.5        64 k, div: (  4  4  4)
>           2         1         1         3         8  2.0
>           3         1         1         5         8  2.0
>           4         1         1         7         8  2.0
>           5         1         3         1         8  2.0
>           6         1         3         3         8  2.0
>           7         1         3         5         8  2.0
>           8         1         3         7         8  2.0
>           9         1         5         1         8  2.0
>          10         1         5         3         8  2.0
>          11         1         5         5         8  2.0
>          12         1         5         7         8  2.0
>          13         1         7         1         8  2.0
>          14         1         7         3         8  2.0
>          15         1         7         5         8  2.0
>          16         1         7         7         8  2.0
>          17         3         1         1         8  2.0
>          18         3         1         3         8  2.0
>          19         3         1         5         8  2.0
>          20         3         1         7         8  2.0
>          21         3         3         1         8  2.0
>          22         3         3         3         8  2.0
>          23         3         3         5         8  2.0
>          24         3         3         7         8  2.0
>          25         3         5         1         8  2.0
>          26         3         5         3         8  2.0
>          27         3         5         5         8  2.0
>          28         3         5         7         8  2.0
>          29         3         7         1         8  2.0
>          30         3         7         3         8  2.0
>          31         3         7         5         8  2.0
>          32         3         7         7         8  2.0
> Could you please say whether they are correct and not double each other?
> 
> Thank you for your help!
> Maxim
> 
> 17.09.2010 15:49, Robert Laskowski пишет:
> > Hi,
> > usually to get an elegant DOS  more k-points are required then in the
> > scf. Assuming your charge and potential are converged vs number of
> > k-points. For dos doubling this number in each direction, usually is
> > fine. And, yes, you can reuse your potential, you do not need to run the
> > scf cycle, just run kgen, lapw1 and lapw2 -qtl.
> > 
> > regards
> > 
> > Robert
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Dr Robert Laskowski
Vienna University of Technology, Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 15675               Fax  +43 1 58801 15698