[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

  Dear Prof. Blaha and WIEN2k community,

I'm sorry that I'm posting the same problem twice, but I didn't received 
any reply on my previous email and didn't have time to sort the problem 
out a half year ago. Actually I met the same problem both for Fe53Pd and 
Fe53Ti systems.

What I need is to know how many k-points I need to have to draw DOS for 
these systems correctly. As I wrote before, I need initial struct file 
with 54 atoms (without sgroup changes).

As far as I get this number, is it possible to perform x lapw2 -qtl 
-up/-dn to get correct DOS without running of SCF cycle? I suspect that 
I can't use already existing files from the calculations with 24 
k-points. Any ideas?

Thank you in advance,
Maxim

30.04.2010 10:48, Maxim Rakitin пишет:
> 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.
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