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 <[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
<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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_______________________________________________
Quantum ESPRESSO is supported by MaX (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
