What I did: I took input parameters for Mn from pseudo-dojo library
(which are the same as in SG15 Mn file), and used new version of ONCVSPS
(4.0.1) to generate different XC flavors.
30.10.2020, 17:12, "Lorenzo Paulatto" :
This should work (and versione 4.x of ONCV should have some ghost
half of Matteo Cococcioni <matteo.cococci...@unipv.it>Sent: Friday, October 30, 2020 10:00:53 AMTo: Quantum ESPRESSO users ForumSubject: Re: [QE-users] "wrong offset" error when using SG15 pseudo Dear Sergey, try to give a look inside your SG15 pseudopotential for Mn. For some r
t;
>
> Greetings,
>
> Iurii
>
>
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> *From:* users on behalf of
> Matteo Cococcioni
> *Sent:* Friday, October 30, 2020 10:00:53 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] "wrong offset" error when using SG15 pseudo
nstitute of Technology Lausanne (EPFL)
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> Sergey Lisenkov
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PRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo
Thanks, Iurii
I'm aware about SSSP library. There 2 reasons that I want to use
norm-conserving pseudopotentials:
1) I'm studying a system under pressure, and I want to make sure that PAW
results
ent: Friday, October 30, 2020 12:14:37 PMTo: Quantum ESPRESSO users ForumSubject: Re: [QE-users] "wrong offset" error when using SG15 pseudo Hi Matteo and Iurii, Thanks. I'm not quite sure where to look at pseudopotential. I checked header: generated="Generated using
discover/sssp/table/efficiency
Greetings,
Iurii
From: users on behalf of Sergey
Lisenkov
Sent: Friday, October 30, 2020 12:14:37 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo
Hi Matteo
an that SG15 pseudopotentials are not suitable for the DFT+U calculations?
Some pseudopotentials do not contain the information about atomic wavefunctions (and hence you get this error). If I am not wrong, this is the case for SG15 (for some old version).
Greetings,
Iurii
From: users <users-boun.
Iurii
From: users on behalf of Matteo
Cococcioni
Sent: Friday, October 30, 2020 10:00:53 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo
Dear Sergey,
try to give a look inside your SG15 pseudo
Dear Sergey,
try to give a look inside your SG15 pseudopotential for Mn. For some reason
the code does not find the d states it is expecting to use for the +U
correction. If you do a calculation with dft_plus_u = .false. can you
compute the projected density of states? Do you get anything on the
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