[QE-users] error message: wrong offset

[Nicola Marzari]

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-bounces at lists.quantum-espresso.org> on behalf of 
> Adrian Popescu <elementh11 at gmail.com>
> *Sent:* Tuesday, May 12, 2020 5:55:05 PM
> *To:* users at 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