[Pw_forum] overlap of atoms

[Lorenzo Paulatto]

Replying to message "[Pw_forum] overlap of atoms" from Payam Norouzzadeh
(16/06/10):
> I have checked the structure I want to relax it by Xcrysden and Jmole and
> there was no overlap between atoms but Espresso leave
> an error message  like : overlap between atoms 1 and 5, 2 and 6 ,....

Dear Payam,
please check again...

> Ba 0.186 0.186 0.186 <-- atom 1
> Ba 0.686 0.686 0.686 <-- atom 5

this two atoms are clearly in the equivalent positions, if you add the  
basis vector a/2*(1,1,1) of the bcc lattice.
(the same is true for atoms 2 and 6 and many others)

regards



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Lorenzo Paulatto
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