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

[Paolo Giannozzi]

>From file Doc/release-notes:
---
Fixed in 6.8 version:
  [...]
    Also fixed a "wrong offset" error that could occur in DFT+U for some
    relativistic PP files (found in a report by Ignacio Martin Alliati)
---

Paolo

On Wed, Dec 15, 2021 at 3:13 PM Yusuke KONISHI <y-konishi at academeia15.co.jp>
wrote:

> 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)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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