Dear all,
I'm a bit tired of repeating this - but why would you want to use Eu
from the PSLibrary?
https://www.materialscloud.org/discover/sssp/plot/efficiency/Eu
nicola
On 12/05/2020 18:09, Timrov Iurii wrote:
Here are the posting guidelines:
https://www.quantum-espresso.org/forum
Which QE version do you use? What is your input file?
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOSand NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
------------------------------------------------------------------------
*From:* users <users-boun...@lists.quantum-espresso.org> on behalf of
Adrian Popescu <element...@gmail.com>
*Sent:* Tuesday, May 12, 2020 5:55:05 PM
*To:* users@lists.quantum-espresso.org
*Subject:* [QE-users] error message: wrong offset
Hello,
I am trying to run a scf calculation for europium with spin-orbit
coupling and LDA+U and I get the following error:
from offset_atom_wfc: error #
wrong offset
I see from the archived posts that this may be caused by the
pseudopotential not containing the wave functions information. However,
the pseudopotential I am using (from the Quantum Espresso web page
PSLibrary) contains this information and has_wfc = .true.
Any ideas on how to get over this issue?
Thank you,
Adrian Popescu
Postdoctoral researcher
University of South Florida
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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