Dear Users and Developers,
I have a questionabout new tool, ph.x, in quantum espresso. I found that all
examples use the'U_projection_type = ortho-atomic' and there is a sentence in
reference paper"we have used atomic orbitals which were orthogonalized using
Lowdin’smethod". Does the ph.x
Dear All,
After giving such type of path Γ—X—U|K—Γ—L—W—X. in band.in input file
K-points in fat bands calculation after this path ( Γ—X—U ) are coming
different and not matching with normal band calculation.
Any help regarding this would be greatly appreciable.
Thanks.
-
Hello,
When running an epsilon.x calculation following a (successful) SCF
calculation, I am getting this error:
Reading xml data from directory:
./sic.save/
forrtl: severe (24): end-of-file during read, unit -5, file Internal
List-Directed Read
Image PCRoutin
Hi,
I noticed a mismatch between the length of the dft string and the variable
assigned to it in one of the involved routines. This causes error in some
cases. It seems an easy fix and I will commit it on the develop branch
soon. I'll inform you when it's ready.
Cheers
On Mon, Apr 27, 2020 at 3:03
Paolo,
I believe there is the capability of creating a local scratch folder that is
deleted on the end of the job. I will try that as a solution as I don't think
I am yet brave enough to go under the hood of QE.
As far as the Ryzen performance, I used the same open source libraries for both
s
Hi,
I noted the following github repo: https://github.com/pipidog/ONCVPSP
which told the following things:
--
Optimized Norm-Conserving Vanderbilt Pseudopotential (ONCVPSP) is an
accurate and inexpansive NCPP:
https://journals.aps.org/prb/abstract/10.1103/P
HiIn fact you can download upf pseudopotentials from pseudodojo as well. You need to select the format before downloading. Regards PietroIl 28 apr 2020 4:44 AM, Hongyi Zhao ha scritto:Hi,
I noted the following github repo: https://github.com/pipidog/ONCVPSP
which told the following things:
