[Pw_forum] could pwscf do a Geometry Optimization calculation in LDA+U Scheme
duchl06 at 163.com
Thu Apr 8 04:25:59 CEST 2010
dear pw users
could any one tell me which method is right?
1)relax in GGA scheme, then use the Geometry do a GGA+U scf calculation
2) relax in GGA+U scheme, got the Geometry, then a GGA+U scf calculation
I ask this question because i did a Geometry Optimization GGA scheme and GGA+U (other parameters are almost the same), and i got a very pwdifferent Geometry with the two method, why does this happen?
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