Thanks a lot! Now the problem solved. I did not change the nonequivalent
atoms after adding an atom manually, thought it would change atomatically.
After doing this, the symmetry complains no error again. Thanks again for
your kind help!
2014-2-25 下午3:41于 Stefaan Cottenier
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
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
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