[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

  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