Dear Yusuke,
Since you are using scalar-relativistic PPs (so Paolo's important warning does not apply to your case) you need to pay attention to the following. The pseudo Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF does not contain f electrons, while in QE the Hubbard manifold for Ce is hard-coded and it is for f electrons: Modules/set_hubbard_l.f90 : hubbard_l = 3 for Ce Pw/src/tabd.f90 : hubbard_occ = 2.d0 for Ce So either you change the pseudo to Ce.pbe-spdfn-rrkjus_psl.1.0.0.UPF and you keep the current setting in QE (but change hubbard_occ from 2.d0 to 1.d0) or you keep your pseudo and change hubbard_l from 3 to 2 and hubbard_occ from 2.d0 to 1.d0. Basically you need to decide to which orbitals you want to apply U (d or f) and make sure that the pseudo that you use contains these orbitals (if you choose d then both PPs are fine). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) 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 Yusuke KONISHI <[email protected]> Sent: Wednesday, December 15, 2021 3:04:59 PM To: [email protected] Subject: [QE-users] Error in DFT+U calculations with ultrasoft pseudopotentials Dear QE users and developers, We are investigating CeO2. We would like to reproduce the results of this paper ( https://pubs.acs.org/doi/10.1021/jp0511698 ), but when we tried to perform DFT+U calculation using Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF and O.pbe-n-rrkjus_psl.1.0.0.UPF, which can be downloaded from PSlibrary, we got the following error and could not perform the calculation. --- Program PWSCF v.6.7MaX starts on 15Dec2021 at 17:41:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors MPI processes distributed on 1 nodes Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine offset_atom_wfc (1): wrong offset: your pseudopotential file for atomic species 1 likely does not contain the needed atomic wavefunctions %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... --- The following is the input for QE. --- &CONTROL calculation = 'scf' pseudo_dir = './' / &SYSTEM ecutwfc = 60.0 ecutrho = 240.0 occupations = 'smearing' degauss = 0.02 smearing = 'm-p' ntyp = 2 nat = 3 ibrav = 2 a = 5.411 lda_plus_u = .TRUE. hubbard_u(1) = 4.5 / &ELECTRONS mixing_beta = 0.2 / ATOMIC_SPECIES Ce 140.116 Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF K_POINTS automatic 4 4 4 0 0 0 ATOMIC_POSITIONS alat Ce 0.0 0.0 0.0 O 0.25 0.25 0.25 O 0.75 0.75 0.75 --- How can we solve the problem? Thank you. Yusuke KONISHI _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
