[Pw_forum] for help inGaAs

[Lorenzo Paulatto]

On Sab, Aprile 26, 2008 04:53, ¹Ë³½½Ü wrote:
> how can I do if I want to add two vacant( 0.5 0.5 0.5) (0.75 ,0.75
>  0.75) in the GaAs scf calculation?

If I have interpreted you question orrectly you have to do the calculation
with a simple cubic cell with 8 atoms. Then you may reduce the number of
atoms to 6 by removing the ones in (0.5 0.5 0.5) (0.75 0.75 0.75),
provided they exist. Use XCrysDen or similar software to check the atomic
positions, and remember to check the cell volume versus the number of
atoms, to be sure you have set celldm(1) correctly (it should be the same
for fcc, sc; the fcc cell volume is 1/4 than for sc)

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


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