[Pw_forum] Question about Cell Parameter

[Ari P Seitsonen]

Dear Leong,

   If I am not horribly wrong, indeed 15/20/35 Ångströms are indeed used; 
the values in the output of pw.x are just always in units of Bohr radii. 
Would this explain your observation?

   Another option would be to define

     ibrav = 8
         a = 15
         b = 20
         c = 25

as the values of 'a', 'b' and 'c' are always in Ångströms. I tried with QE 
5.1.2 and no matter which input I used, indeed the values are taken and 
used as Å. What do you mean with "all the value that I defined...", where 
do you see Bohr in XCrysDen?

   Hopefully this clarified something. :)

     Greetings from Sunny Montrouge,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sat, 27 Jun 2015, Leong Jun Xing wrote:

> Dear all
> 
> I am currently dealing with molecule in relax calculations. I choose ibrav =
> 0 and define the cell parameters by myself. Is that impossible to define the
> cell parameter in angstrom? I try to define my cell parameter as below:
> CELL_PARAMETERS angstrom
>   15.000   0.000   0.000
>    0.000  20.000   0.000
>    0.000   0.000  25.000
> However, all the value that I defined is shown in bohr in xcrysden. Wish to
> receive your reply soon.
> 
> 
> Thank you
> 
> 
> Regards
> Leong
> 
>