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.tim...@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-boun...@lists.quantum-espresso.org> on behalf of > Sergey Lisenkov <proff...@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.tim...@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-boun...@lists.quantum-espresso.org> on behalf of > Sergey Lisenkov <proff...@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.tim...@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-boun...@lists.quantum-espresso.org> on behalf of > Matteo Cococcioni <matteo.cococci...@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 < > proff...@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) > users mailing list users@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.cococci...@unipv.it <lucio.andre...@unipv.it> > , > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > , > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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