The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dea     r Tian,

These routines are precisely doing what is announced in
http://www.abinit.org/Infos_v5.3/input_variables/varbas.html#rprimd
and
http://www.abinit.org/Infos_v5.3/input_variables/varbas.html#rprim
Namely,  vectors are defined in rprim, and then are scaled by acell .
So, acell does NOT work by stretching the cartesian coordinates.
This might not be the way you would like rprim and acell to  
combine ... but there is no bug !

Good luck,
Xavier

On 05 Jun 2007, at 15:02, tianmiao8287@163.com wrote:

>    Hi,when I calculate a material belongs to Space group 36,I  
> encounter many problems.
> The lattice contants b=sqrt(3),that is a/=b.
>    So in the 81 line of abinit-5.X/src/17lwf/shellin.F90,there is  
> "rprimd(ii,jj)=rprim(ii,jj)*acell(jj)"
> ,I think it should be "rprimd(ii,jj)=rprim(ii,jj)*acell(ii)".
>    In the 61 line of abinit-5.X/src/12geometry/mkrdim.F90,I think  
> it also should be "rprimd(ii,jj)=rprim(ii,jj)*acell(ii)"
> instead of "rprimd(ii,jj)=rprim(ii,jj)*acell(jj)".
>    Thanks a lot for your time!I hope your  reply !
>
> tian