[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

Dear Prof. Blaha,

Thank you for your explanation. When I use x sgroup during 
initialization, I do have 48 symmetry operations, but all atoms are 
splitted in 8 groups. I need to have all inequivalent atoms, but in this 
case I have only 1 operation. There is the following information in 
case.outputs file:
...........................................
pointgroup is 1 (neg. iatnr!!)
...........................................
****** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER ******

I don't know what this means. Maybe this is the reason of the problem. 
Any thoughts?

Thanks for your help.

Best regards,
    Maxim Rakitin
    Postgraduate student
    South Ural State University,
    76 Lenin av., Chelyabinsk, Russia, 454080
    Email: rms85 at mail.ru
    Web: http://www.susu.ac.ru


28.04.2010 14:34, Peter Blaha пишет:
> Your k-mesh is wrong.
> All 4 k-points are "the same" and thus of course the eigenvalues are 
> identical.
> >     K=   0.25000   0.25000   0.25000            1
> >     K=   0.25000   0.25000   0.75000            2
> You have a simple cubic lattice with inversion, rotations and "mirror 
> planes".
> Hence you can subtract (0,0,1) from the second k-point and after 
> mirroring z
> you come to the coordinates of the first k-point.
>
> Make sure you case.struct file is correct and contains the correct 
> symmetry operations, and
> no warnings in case.outputs. You should still have 48 operations! 
> Rerun   x kgen.
> with 24 k-points as input it gives only 1 (shifted) k-point.