[Wien] possible bugs in kgen after SOC

[Guo-ping Zhang]

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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