[Pw_forum] SIC in quantum-espresso

Agostino Migliore amigliore at cmm.upenn.edu
Fri Mar 21 19:40:57 CET 2008


I would like to use self-interaction correction (SIC) in quantum-espresso.
There should be the possibility to use the SIC proposed by Mauri et al (in
CP, for a system with one unpaired electron, and by using norm-conserving
pseudopotentials), but I did not find (in any part of the documentation)
how to write the instruction for SIC in the input file. In particular, I
did not find it in the releases 3.2, 3.2.3 and cvs2. Perhaps is this
feature no more present? I would appreciate any hint on the above.

Best regards,
Agostino Migliore

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