Dear Dominik,
I firmly believe that you should opt for implementing the new XML scheme
inside BundUP or, if lacking time, use OLD_XML with QE 6.3 as already
suggested.
That being said, stimulated by your question, I went back to the code I
wrote a few years ago as an exercise:
Hi all,
I want to calculate the spontaneous polarization of a 2D material using Berry
Phase method.
However, I am facing some lacking in understanding the following issues.
1. If gdir=3 (z-axis) and nppstr = 5, in this case it will take 5 k-points
along z axis. However, for 2D materials kz
Hi Dominik,
I did give it ago about 1.5 years ago with QE6.3 if I remember correctly
compiled with the OLD_XML flag (it was dropped in later releases), so I
believe that unless you need some very new features you probably can use
slightly older version.
Best regards,
On 13/01/2020 16:55,
Dear QE community,
I am looking for recommendations as to which code to use for unfolding a
supercell band structure.
I did find the BandUP code (https://github.com/band-unfolding/bandup), but it
seems the code does not support the new XML format of Quantum Espresso.
Does anyone know of an
