[QE-users] no_overlap=.false. and lsym=.false. with PAW pseudopotentials in bands.x
barunghosh02 at gmail.com
Fri Nov 9 18:06:45 CET 2018
Is the "no_overlap=.false." and "lsym=.false." settings implemented in
bands.x, when we use the PAW pseudopotentials? In this settings the code
should write the eigenvalues in the order that maximises the overlap with
the neighbor k-points. This works perfectly fine with the norm conserving
pseudopotentials, but I think, it doesn't work with the PAW potentials. The
code exits with a "segmentation fault" with some error in s_psi.f90 and in
the "punch_band" subroutine of bands.f90 code.
My question is there any fundamental issue with using the PAW potentials in
this settings? Or can it be solved by some simple modification of the code?
Any help is highly appreciated.
Thank you and best regards,
Senior Research Fellow
Department Of Physics
Indian Institute Of Technology, Kanpur
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