The ABINIT Users Mailing List ( CLOSED )

[mbluo@yahoo.com.cn]

Dear abinitioners,

I am calculating the chalcopyrite structure, with a = b \= c. With following 
'acell', 'rprim' and 'xred', 
   acell  11.9  11.9  23.8
   rprim  1.0  0.0  0.0
          0.0  1.0  0.0
          0.5  0.5  0.5

   xred   0.0    0.0    0.0
         -0.25   0.25   0.5
          0.5    0.5    0.0
          0.25  -0.25   0.5
          0.125  0.125  0.25
         -0.375 -0.375  0.25
         -0.125  0.375 -0.25
          0.375 -0.125 -0.25

I find that the ABINIT does not give correct real atom position: 'xcart'.

Maybe this is my fault. So I want to know how does the ABINIT define 'xcart' 
from 'xred'. Can any one tell me or tell me which subroutine does this job? 

Thanks.

Mengbo Luo
mbluo@yahoo.com.cn