On Mon, 2020-02-10 at 16:21 +0000, Timrov Iurii wrote: > 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. > The PPs of Lanthanides with f states in the core can be useful if you are not interested in magnetic properties and for application were the f occupation is not changing. They have been used sometimes in the literature and are provided for those that are interested in these cases.
Andrea > 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 -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ 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
