Use supercells using x supercell
Create defects, interstitials by replacing atoms by vacancies, other atoms,.. Then initialize Do volume, c/a, b/a optimization Use the optimized lattice parameters to do min_lapw SG _____ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of ahmad gharleghi Sent: Thursday, November 24, 2011 11:36 AM To: Wien at zeus.theochem.tuwien.ac.at Subject: [Wien] using wien2k for structures contain defects, voids, ... Dear all wien2K Users, I hope you are all happy. My question backs to possibility of running Wien2k for structures contain defects, voids or interstitial ions. Is it possible to make calculation for such structures? As I do remember, at least in the old version of wien2k, it was not possible! Noteworthy, I have tried to find the answer among FAQ; but it was unsuccessful. I do appreciate for any detailed information. Ahmad Gharleghi -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111124/9e4ef62d/attachment.htm>