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: [email protected]
http://arturdurajski.edu.pl
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