Dear colleagues, this is Minkyu Park from Virtual Lab.
I delight to announce that have interesting webinar with *Prof. Connor W.
Coley from MIT* on Materials Square.
Please feel free to join & discuss more details!
*Title : *
The many roles of computational assistance and AI in the discovery of
Dear QE users,
for some time I am trying to find suitable DFT+U+V parameters for orthorhombic
LaVO3 band structure. I was limited with with computational resources so I
tried to manually tune the parameters to match experimental band gab. This was
very tedious and most calculations did not
Dear Quantum Espresso Community,
I am currently working with the poormanwannier.x (pmw.x) as demonstrated
in example05 of PP. In this example, the procedure begins with a
self-consistent field (SCF) calculation without the incorporation of
Wannier functions (wf) and with very small Hubbard
Dear users and experts,
I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The
attached input file is for the vc-relax calculation. The following is how
the energy changes after each optimization step. At the last optimization
step ( Energy error = 1.5E+00 Ry), scf didn't converge
Dear Jeremy
It is not a technical problem, it is a theoretical one.
negative ions in gas phase generally yield unbound excess electrons
leading to weird results when computed at the GGA level of theory. Of
course water stabilizes OH-, and also exact exchange if you use a
hybrid
Hello,
I have just started a project using QE, and have a question regarding a
hydroxide ion in a box. When I first tried to do a relaxation with conv_thr =
1.0d-8, it started off like it was going to converge and then suddenly the
convergence went all over the place. Changing all of the
