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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