[Wien] possible bugs in kgen after SOC

[tran at theochem.tuwien.ac.at]

The k-points in case.klist and the G-vectors in, e.g., case.clmsum are
expressed the same way (cubic). I think that there is no transformation
from cubic to primitive before doing calculations in the code.

F. Tran

On Fri, 16 Aug 2013, Guo-ping Zhang wrote:

> Thank you so much, Dr. Tran!
>
> Yes, my test case is fcc.  I also verified that this does not happen for 
> orthorhombic structures.
>
> However, do you know whether the wien code internally uses the cubic lattice 
> vectors instead of primitive lattice vectors?
>
> It worries me since the klist's division is read into the code many times.
>
> Any comments on this?
>
> Thanks!
>
> Guoping
>
>
>
>
> On Fri, 16 Aug 2013, tran at theochem.tuwien.ac.at wrote:
>
>> If your solid has a bcc or fcc unit cell, then it is normal,
>> since the k points are expressed in terms of the cubic lattice
>> vectors which are not the primitive ones.
>> 
>> F. Tran
>> 
>> On Thu, 15 Aug 2013, Guo-ping Zhang wrote:
>> 
>>> 
>>> Dear Peter and wien users,
>>> 
>>> I got a very strange list of k point with kgen after initso (with noaxial 
>>> magnetization say, along (1,1,1) direction.
>>> 
>>> Here is an example. My initization was done as usual (without using 0 
>>> division) and I also made true three divs are exactly same.
>>>
>>>             | is larger than the div
>>>             |
>>>             v
>>>      1757   65    5   -3   36  4.0
>>>      1790   65    3   -1   36  4.0
>>>      1858   65   -1    3   36  4.0
>>>      1891   65   -3    5   36  4.0
>>>      2968   65    5   -1   36  4.0
>>>      3064   65   -1    5   36  4.0
>>>      1791   66    4   -2   36  4.0
>>>      1824   66    2    0   36  2.0
>>>      1892   66   -2    4   36  4.0
>>>      3000   66    4    0   36  2.0
>>>      1825   67    3   -1   36  4.0
>>>      1893   67   -1    3   36  4.0
>>>      1859   68    2    0   36  2.0
>>> 
>>> This can not be right. When I checked the new structure file, I found 
>>> symmetso  did not produce a correct structure file. Instead, it reduces 
>>> the number of  symmetry operations.
>>> 
>>> 
>>> I would appreciare it if you could give me some hints how to resolve this 
>>> issue.
>>> 
>>> 
>>> Thanks a lot!
>>> 
>>> Best regards,
>>> 
>>> Guoping
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