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 <[email protected]> on behalf of Sergey Lisenkov <[email protected]> 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" <[email protected]>: 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 <[email protected]<mailto:[email protected]>> on behalf of Sergey Lisenkov <[email protected]<mailto:[email protected]>> 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" <[email protected]<mailto:[email protected]>>: > 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 <[email protected]<mailto:[email protected]>> on behalf of Matteo Cococcioni <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> 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 [email protected]<mailto:[email protected]> 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 [email protected]<mailto:[email protected]> , _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<https://www.max-centre.eu/>) users mailing list [email protected]<mailto:[email protected]> 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 [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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