Dear users:
How to do interstitial doping calculations in WIEN2K?there is no
introduction in UG and little information in mailinglist.
I tried to do the interstitial doping by adding an atom through
structgen, when sgroup, the original symmetry is broken, and the space
group turns to be 1p1, and the x symmetry implies:error, negative position
in rstruct.
Best regards!
Francis Yan
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