[QE-users] Coordinates of LDOS evaluation

Brzoza, Bartosz b.brzoza at hzdr.de
Mon Apr 3 11:19:16 CEST 2023


Dear all qe users,

I have a question regarding LDOS generated from pp.x - in my case the LDOS 
is evaluated on a 90x90x60 parallelepiped cell grid - should I interpret 
those values as being evaluated on the centers of those voxels (because they 
are maybe means over the voxel) or on the grid intersections (because they 
are maybe samples on integer coordinates of the grid)?
I scoured through the QE docs, but couldn't find this info.
Thank you in advance.

Kind regards,
Bartek Brzoza
Student Assistant @ CASUS


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