[Wien] reciprocal-conventional vector and reciprocal-primitive vector

[Gavin Abo]

F, B, C(orthorhombic) lattices => conventional reciprocal vectors are 
used in case.klist_band

H, R, P lattices => primitive reciprocal vectors are used in case.klist_band

C(monoclinic) lattices => xcrysden and the WIEN2k documentation 
(usersguide, code notes) say primitive reciprocal vectors are used.  
However, I believe that conventional reciprocal vectors are actually 
used in case.klist_band [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06205.html 
].

Spacegroup 225 is an F lattice, so conventional reciprocal vectors are 
used as mentioned.

On 6/8/2015 8:47 AM, tran at theochem.tuwien.ac.at wrote:
> The k-points in case.klist(_band) are written in terms of
> reciprocal-conventional vector.
>
> On Mon, 8 Jun 2015, njudyp at sina.com wrote:
>
>>
>> Dear all
>>
>> I was use wien2k to calculate the band structure, and I have several
>> problems.
>>
>> one is that the klist of band is in the unit of reciprocal-conventional
>> vector or reciprocal-primitive vector?
>>
>> for example: the 225th group X point is (0,0.5,0.5) in 
>> reciprocal-primitive
>> but is (0,0,1) in reciprocal-conventional vector.