On Sab, Aprile 26, 2008 04:53, ?????? 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/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
