[Pw_forum] how to define celldm(4) or cos(ab) for monoclinic system.

Stefano de Gironcoli degironc at sissa.it
Thu Jun 30 18:23:55 CEST 2016


The code assumes that the non-right angle is gamma= the angle between a and b axes. 
Hence A=6.63.. B=21.09.. C=6.10.. cosab=cos(115.39..)

stefano 
(sent from my phone)

> On 30 Jun 2016, at 18:05, Lorenzo Donà <lorechimica91 at hotmail.it> wrote:
> 
> Dear all I really hate no idea how to define cilldm(4) or cosab I have searched in pw.x mail archive and red the pw.x input documentations but really i don’t understand how to define it.
> I have a system with this lattice parameters:
>       A           B           C        ALPHA        BETA       GAMMA
>     21.09173     6.10720     6.63605    90.00000   115.39358    90.00000
> Excuse for the really stupid question but i really don’t understand.
> Thanks a lot
> dearly 
> lorenzo
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