[QE-users] error message: wrong offset

[Nicola Marzari]

Ooops - you want SOC. Check carefully the cutoff, then - the non 
relativistic version needed 140 Ry.

				nicola



On 12/05/2020 18:29, Nicola Marzari wrote:
> 
> 
> 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