[Pw_forum] Makov-Payne correction for non cubic systems

naphtaly moro moronaphtaly84 at gmail.com
Tue Feb 10 17:16:37 CET 2015

Dear forum,

I am investigating charged defects in semiconductors with hexagonal
lattices, I want to do the M-P correction for my systems. In the
documentation, it is said that M-P correction as implemented applies only
to cubic systems, is there a way to do M-P correction for non-cubic systems
within quantum espresso?

Kind Regards
OUMA, Cecil Naphtaly Moro
PhD (Physics)

Postdoctoral fellow
CSIR - Pretoria

Cell: +27 721385182, 0842594493
"Clouds are not spheres, mountains are not cones, coastlines are not
circles,and bark is not smooth, nor does lightning travel in a straight
line." - Benoit Mandelbrot
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