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

[Yusuke KONISHI]

We successfully performed DFT+U calculations
using Ce.pbe-spdfn-rrkjus_psl.1.0.0.UPF.
Thank you for replies.

Best regards,

Yusuke Konishi


On 2021/12/15 23:34, Iurii TIMROV via users wrote:
> 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-spd*f*n-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 <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 
> <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 
> <http://www.quantum-espresso.org>",
>        in publications or presentations arising from this work. More
> details at
> http://www.quantum-espresso.org/quote 
> <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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