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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