[Wien] symmetso failed to initialize in Hematite job after running eece

Francisco Garcia garcia.ff.000 at gmail.com
Tue Jan 8 17:55:19 CET 2013


Dear Prof. Blaha,

Thanks for your reply. You said that when the number of inequivalent
atoms/multiplicities change in the course of initializing SO, one has
to adapt case.vorbup/dn and in particular case.ineece manually. While
it is easy to adapt case.ineece manually, it is not quite clear to me
how to adapt case.vorbup/dn manually. Can you kindly expound further?

Thank you.


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