[Pw_forum] SIC in quantum-espresso

Agostino Migliore amigliore at cmm.upenn.edu
Mon Mar 24 21:38:08 CET 2008


I would like to use a self-interaction correction (SIC) in
quantum-espresso. For a molecular system with one unpaired electron, there
should be the possibility to use the SIC proposed by Mauri et al (in CP
and with 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

More information about the users mailing list