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
or
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?
best regards!
Du
xiaguanying university
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