usanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of José Carlos
Conesa Cegarra
Sent: Thursday, November 19, 2020 1:48:20 PM
To: Paolo Giannozzi; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] wrong offset
Thanks for the indication. Would any pseudo of the ONCV_PBE collection
give the same result? Would any norm-conserving pseudo behave in the
same way?
all hte best,
José C. Conesa
El 19/11/2020 a las 10:21, Paolo Giannozzi escribió:
On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa
On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa
wrote:
> Error in routine offset_atom_wfc (1):
> wrong offset
>
Which may be the reason?
>
V_ONCV_PBE_FR-1.9.UPF contains no atomic wavefunctions
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ.
ogy Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of José C.
Conesa
Sent: Thursday, November 19, 2020 10:12:09 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] wrong offset
Dear all,
Us
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
>
>
> --
> *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)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> --
> *From:* users on behalf of
> Sergey Lisenkov
> *Sent:* Friday, October 30, 2020 1:21:21 PM
> *To:* Quantum ESPRESSO u
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
Hello all, I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 version). First element in my structure is "Mn". I immediately got this error message: %% Error in routine offset_atom_wfc (1):
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