[Wien] Problem with DOS for Fe-Pd system

[Maxim Rakitin]

  Hi Robert,

Thank you for your support. The problem is solved now. I got fine graphs 
for Ti and Fe DOS.

Best regards,
Maxim Rakitin

17.09.2010 17:56, Robert Laskowski пишет:
> 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
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