<div dir="ltr">From file Doc/release-notes:<div>---</div><div>Fixed in 6.8 version:<br> [...]</div><div> Also fixed a "wrong offset" error that could occur in DFT+U for some<br> relativistic PP files (found in a report by Ignacio Martin Alliati)<br></div><div>---</div><div><br></div><div>Paolo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 15, 2021 at 3:13 PM Yusuke KONISHI <<a href="mailto:y-konishi@academeia15.co.jp">y-konishi@academeia15.co.jp</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear QE users and developers,<br>
<br>
We are investigating CeO2. We would like to reproduce the results of <br>
this paper ( <a href="https://pubs.acs.org/doi/10.1021/jp0511698" rel="noreferrer" target="_blank">https://pubs.acs.org/doi/10.1021/jp0511698</a> ), but when we <br>
tried to perform DFT+U calculation using <br>
Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF and O.pbe-n-rrkjus_psl.1.0.0.UPF, which <br>
can be downloaded from PSlibrary, we got the following error and could <br>
not perform the calculation.<br>
<br>
---<br>
Program PWSCF v.6.7MaX starts on 15Dec2021 at 17:41:51<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More <br>
details at<br>
<a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 1 processors<br>
<br>
MPI processes distributed on 1 nodes<br>
Waiting for input...<br>
Reading input from standard input<br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br>
<br>
Subspace diagonalization in iterative solution of the eigenvalue <br>
problem:<br>
a serial algorithm will be used<br>
<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine offset_atom_wfc (1):<br>
wrong offset: your pseudopotential file for atomic species 1<br>
likely does not contain the needed atomic wavefunctions<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
---<br>
<br>
The following is the input for QE.<br>
<br>
---<br>
&CONTROL<br>
calculation = 'scf'<br>
pseudo_dir = './'<br>
/<br>
&SYSTEM<br>
ecutwfc = 60.0<br>
ecutrho = 240.0<br>
occupations = 'smearing'<br>
degauss = 0.02<br>
smearing = 'm-p'<br>
ntyp = 2<br>
nat = 3<br>
ibrav = 2<br>
a = 5.411<br>
lda_plus_u = .TRUE.<br>
hubbard_u(1) = 4.5<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.2<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Ce 140.116 Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF<br>
O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF<br>
<br>
K_POINTS automatic<br>
4 4 4 0 0 0<br>
<br>
ATOMIC_POSITIONS alat<br>
Ce 0.0 0.0 0.0<br>
O 0.25 0.25 0.25<br>
O 0.75 0.75 0.75<br>
---<br>
<br>
How can we solve the problem?<br>
<br>
Thank you.<br>
<br>
<br>
Yusuke KONISHI<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>