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

Fri Oct 30 14:51:41 CET 2020

Wondering why one doesn't get a more clear, or less obscure, error message
... Paolo

On Fri, Oct 30, 2020 at 2:11 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> 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> 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> on behalf of
> Matteo Cococcioni <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> 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
> Department of Physics
> University of Pavia
> Via Bassi 6, I-27100 Pavia, Italy
> tel +39-0382-987485
> e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
> ,
>
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> ,
>
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-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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