[QE-users] "wrong offset" error when using SG15 pseudo

Timrov Iurii iurii.timrov at epfl.ch
Fri Oct 30 14:11:02 CET 2020 

Dear Sergey,


> 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 are consistent with NC (norm-conserving pseudopotentials) results.

Ok

> 2) Last time I checked, there is no N PBE pseudo in precision library (it is actually PBESOL pseudopotential being in PBE library).


Ok, thanks for letting us know. I will pass this information to the Materials Cloud team.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and 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 Sergey Lisenkov <proffess at yandex.ru>
Sent: Friday, October 30, 2020 1:21:21 PM
To: Quantum ESPRESSO 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 are consistent with NC (norm-conserving pseudopotentials) results.

2) Last time I checked, there is no N PBE pseudo in precision library (it is actually PBESOL pseudopotential being in PBE library).

Sergey

30.10.2020, 14:25, "Timrov Iurii" <iurii.timrov at epfl.ch>:

Dear Sergey,



> Is this record "has_wfc = F" relevant?



Yes. This means that the pseudo does not contain atomic wavefunctions. I think it is possible to regenerate those pseudos by including the atomic wavefunctions.



But you can also look here:

https://www.materialscloud.org/discover/sssp/table/efficiency



Greetings,

Iurii



________________________________
From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Sergey Lisenkov <proffess at yandex.ru<mailto:proffess at yandex.ru>>
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 and Iurii,

Thanks. I'm not quite sure where to look at pseudopotential. I checked header:

 <!--                               -->
    <PP_HEADER
       generated="Generated using ONCVPSP code by D. R. Hamann"
       author="Martin Schlipf and Francois Gygi"
       date="150105"
       comment=""
       element="Mn"
       pseudo_type="NC"
       relativistic="scalar"
       is_ultrasoft="F"
       is_paw="F"
       is_coulomb="F"
       has_so="F"
       has_wfc="F"
       has_gipaw="F"
       core_correction="F"
       functional="PBE"
       z_valence="   15.00"
       total_psenergy="  -9.91930864040E+01"
       rho_cutoff="   6.01000000000E+00"
       l_max="2"
       l_local="-1"
       mesh_size="   602"
       number_of_wfc="0"
       number_of_proj="6"/>

Is this record "has_wfc = F" relevant?

I used the one from official SG15 library:

http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf


Sergey



30.10.2020, 12:08, "Timrov Iurii" <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>>:

> Could it mean 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-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Matteo Cococcioni <matteo.cococcioni at unipv.it<mailto:matteo.cococcioni at unipv.it>>
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 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 3d states? If projwfc finds them then also pw should find the 3d states.

Best,

Matteo



Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov <proffess at yandex.ru<mailto:proffess at yandex.ru>> ha scritto:
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):
     wrong offset
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Looking at the archives for similar error message, I found that it is related that atomic element is not defined in "tabd.f90". But certainly Mn element is implemented.

When I changed pseudopotentials to different one, no such message appears.

Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations?

Thanks,
 Sergey

USF

_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users


--
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it<mailto:lucio.andreani at unipv.it>
,

_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<https://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

,

_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<https://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201030/2122aef2/attachment.html>

More information about the users mailing list