[Pw_forum] nscf & LDA+U & poormanwannier

[Stefano de Gironcoli]

to set up the scf calculation do the following:

run the scf calculation w/o LDA+U, save the potential
run poormanwanier, this will build the WF
run again scf calculation, with projections from file this build the scf 
potential with LDA+U and pmwf, save it

now
run non-selfconsistent calculculation with the desired k-points from the 
scf potential w/o LDA+U, this generate wavefunctions needed to build the WF
run poormanwannier to get the corresponding WF
run  non-selfconsistent calculculation  reading projectors from file and 
scf potential from the calculation WITH LDA+U and pmwf....

not very straighforward but it should work.

stefano


Malgorzata Wierzbowska (Peressi Maria) wrote:

>
>
> How to perform nscf calculation for LDA+U
> with poormanwannier projectors?
>
> Anybody has already written a routine for the
> generation of the projectors for each k-point
> on the desired line with a proper whole-BZ sampling
> for the wannier transformation?
>
>  Gosia
>
>
>
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