[Pw_forum] Mixing Pseudopotentials (Variational Cluster Approximation)

[Heil, Christoph]

Dear QE users,

I would like to gradually shift from one pseudopotential to the other in the form

V_vca = x V_1 + (1-x) V_2

where V_1 and V_2 are two "pure" pseudopotentials. I want to use this in order to describe the doping transition from

FeSe <---> FeSe_xTe_(1-x) <---> FeTe

for example within the same crystal structure. I found the subroutine virtual.x in the upftools-directory, but it doesn't work for the newer pseudopotentials I would like to use. (Se.pbe-mt_fhi.UPF / Te.pbe-mt_fhi.UPF)
I would appreciate it greatly if somebody could tell me, if there is a new version of the mixing program around or if there is some other way to perform these type of calculations in QE.

Thanks a lot for your help,
Christoph Heil
ITPCP Graz
University of Technology Graz
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