[QE-users] Error in DFT+U calculations with ultrasoft pseudopotentials

[Iurii TIMROV]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Yusuke KONISHI <y-konishi at academeia15.co.jp>
Sent: Wednesday, December 15, 2021 3:04:59 PM
To: users at lists.quantum-espresso.org
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
_______________________________________________
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