Dear Sunil Kumar
Check the structure first. I opened your file with xcrysden and even
if it is not totally weird, it is a bit strange (Ni-Y distances of 2.2
A are likely wrong...). Moreover, are you sure you want to use the LDA
(PZ) functional? The electronic structure of a TM oxide will l
Dear Iurii,
This is from the calculation without nbnd in QE input file (QE input and HP
input are supplied at the end of this email).
I am trying to get a converged value of U+V. Up to four steps, all the
calculations seem to be fine (other than the converged value of U+V). But
in the 5th step, I s
Dear QE developers and Users.
We are doing DFT simulation of Monoclinic YNiO3 with and without oxygen
vacancy. During the vc-relax and relax relaxation step, energy does not
converge and simulation ends with error msg " convergence NOT achieved after
200 iterations: stopping" . I have tried ma
Dear all,
I was trying to install QE6.8 to my Mac computer, with M1 processors. It
showed me following error when I use "make pw" command":
checking build system type... Invalid configuration
`aarch64-apple-darwin20.6.0': machine `aarch64-apple' not recognized
configure: error: /bin/sh ./config/
Dear Pietro,
Hi.
Thank you so much.
Best regards,
Mahmoud
From: Pietro Davide Delugas
To: users@lists.quantum-espresso.org
Date: Tue, 30 Nov 2021 12:42:33 +0100
Subject: Re: [QE-users] atomic code Ver 6.2.2
Dear Mahmoud
Unfortunately the 6.2.2 version of QE was not tagged (
Dear Mahmoud
Unfortunately the 6.2.2 version of QE was not tagged ( we were in the
transition between svn and git ), but there were no changes in atomic
code between 6.2.1 and 6.2.2. Yonu may download that version here (
https://gitlab.com/QEF/q-e/-/releases/qe-6.2.1 ).
The use_xsd flag is u
