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 -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
