The ABINIT Users Mailing List ( CLOSED )

[tianmiao8287@163.com]

   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