[Q-e-developers] ibrav = 5, in INPUT_PW.def

[Nicola Marzari]

Ciao Paolo,

I looked at the international tables, but they do not seem to suggest 
anything:

http://it.iucr.org/Ab/ch9o3v0001/



On 02/05/2017 14:19, Paolo Giannozzi wrote:
> Hi
>
> ibrav=5 is the rhombohedral (or trigonal) lattice, having the three
> angles alpha=beta=gamma/=90. Is there any rule or tradition according
> to which such angle should be called gamma instead of alpha?
>
> Paolo
>
>
> On Mon, May 1, 2017 at 8:25 AM,  <nisihara225 at gmail.com> wrote:
>> Dear QE-developers,
>>
>>
>>
>> INPUT_PW.def says that celldm(4) = cos(alpha) when ibrav = +-5.
>>
>> However, it may be celldm(4) = cos(gamma) to be correct.
>>
>>
>>
>> Regards,
>>
>> Satomichi Nishihara
>>
>>
>>
>>
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>>
>
>
>

-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project