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

[Timrov Iurii]

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> on behalf of Sergey Lisenkov <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>:

> 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

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Matteo Cococcioni
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