#1 Wannierise after a hybrid functional calculation by Byeonghyeon 09.06.2022 14:35

Dear all,

I wonder if there is a procedure to wannierise after doing hybrid calculations.

In the case of using Quantum espresso,
though nscf calculation is impossible, it was possible to solve this problem by performing scf calculation on a full k-grid (equi-distant) or by using open_grid.x.

After obtaining charge density through hybrid calculation for full grid in Fleur, can I recalculate with -eig hdf to get eig.hdf file?

#2 RE: Wannierise after a hybrid functional calculation by Gregor 27.06.2022 10:42

You can always add the -eig hdf command line switch.

Also: I am unsure, but I guess it should be possible to simply combine our Wannier functionality with hybrid functionals calculations (Note that at the moment only PBE0 is working).

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