Dear QE users,
I am using QE-6.4.1. I need to apply LDA+U to the eigenvalue calculation
of the transition metal oxide(Mo8O26). There is parameter Hubbard_alpha
used for calculate the U value. But I don't know the detailed procedures
to obtain U value. It will be very appreciated if someone c
Dear Yang Zhou,
Using Hubbard_alpha with supercells is computationally expensive and requires
some additional postprocessing calculations. This linear-response approach has
been recently reformulated using density functional perturbation theory (both
methods give the same value of U): Phys. Re
Dear Yang,
I have no clue how the Martyna-Tuckerman correction works but usually one
has problems with systems having such a large total charge since the total
cell needs to be neutral. Some terms are in fact calculated for a charge
neutral
system resulting in a total potential which has a curva
Hi all,
I'm running jobs with a relatively high number of kpoints with QE 6.2. For a
while I was using the dynamical memory estimates output by the pw.x executable
as a guidepost for requesting memory on a cluster, and this worked well when I
had a relatively small number of kpoints. But it tur
The memory usage is very hard to estimate in general. Morever it depends
upon a number of factors. Old versions for instance used to keep by default
a single set of wavefunctions for one k-point, store those for the other
k-points to disk. Since some time the default is to keep wavefunctions for
al
