[Pw_forum] Atomic positions

[adurajski at wip.pcz.pl]

Dear All,

I have a simple cubic structure (8 atoms at corners), for example:

&system
    ibrav= 0, celldm(1) =7.50, nat=  1, ntyp= 1
 /
CELL_PARAMETERS {alat}
  1.000000000000000   0.000000000000000   0.000000000000000
  0.000000000000000   1.000000000000000   0.000000000000000
  0.000000000000000   0.000000000000000   1.000000000000000
ATOMIC_SPECIES
 Al  26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS
 Al 0.00 0.00 0.00

Is it possible to change only one atom in this system, for example I would
like to replace Al by Si at one corner and leave remaining 7 corners
occupied by Al?

Best Regards,
Artur
-- 
Institute of Physics
Czestochowa University of Technology
Ave. Armii Krajowej 19, 42-200 Czestochowa, Poland
e-mail: adurajski at wip.pcz.pl
http://arturdurajski.edu.pl