Dear Giovanni,
> I’ve browsed the PW/src/offset_atom_wfc.f90 routine. It seems (that is what I > have understood) that while in Modules/set_hubbard_l.f90 it is set hubbard_l = 3 for that atomic species, in the pseudo potential file (see e.g. http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF) the l=3 wave function is not found. > The atomic configuration of Gd is Xe 4f7 5d1 6s2. I would try to use the recommended pseudo from the SSSP library. For Gd, the recommended pseudo is from the Wentzcovitch library. I do not know if f electrons are included, though, one has to check. > i) it is sufficient to solve the problem or wrong to set hubbard_l = 2 in > Modules/set_hubbard_l.f90? > Should the Hubbard U be more important for those l=3 electronic states than > for l=2 states? 4f and 5d channels are both partially occupied, so I presume that one should try to put U on both channels (but this is currently not possible in QE). So, by default the f channel is used for Gd in QE. It is not obvious (at least for me) though whether putting U on 5d would be important for Gd. One should investigate the PDOS and see where the contributions from 4f and 5d are located (at the LDA or GGA level), and on the basis of this information decide to which channel U should be applied. > ii) more importantly (sorry for the basic question, I’v never considered > systems with f electrons): why f electrons are not considered in the pseudo > file? You have chosen the PP which indeed does not contain the f states. But in the PSlibrary there are pseudos of Gd containing f electrons, so you can try those. It is better to ask Andrea Dal Corso why f states were not included in some versions of pseudos. Best regards, 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 Giovanni Cantele <[email protected]> Sent: Monday, February 10, 2020 4:51:11 PM To: Quantum ESPRESSO users Forum Subject: [QE-users] Issue on LDA+U test calculation on Gd Dear all, I’m trying to make a test calculation of a crystal containing the Gd atom. I use the DFT+U scheme. However, as the program starts, I’ve immediately facing the following error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine offset_atom_wfc (2): wrong offset %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I’ve browsed the PW/src/offset_atom_wfc.f90 routine. It seems (that is what I have understood) that while in Modules/set_hubbard_l.f90 it is set hubbard_l = 3 for that atomic species, in the pseudo potential file (see e.g. http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF) the l=3 wave function is not found. The atomic configuration of Gd is Xe 4f7 5d1 6s2. So my question is: i) it is sufficient to solve the problem or wrong to set hubbard_l = 2 in Modules/set_hubbard_l.f90? ii) more importantly (sorry for the basic question, I’v never considered systems with f electrons): why f electrons are not considered in the pseudo file? Should the Hubbard U be more important for those l=3 electronic states than for l=2 states? Thanks for any answer you could provide. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected]<mailto:[email protected]> [email protected]<mailto:[email protected]> Phone: +39 081 676910 Skype contact: giocan74 Web page: https://sites.google.com/view/giovanni-cantele
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
