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<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Dear </span>
<font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Yusuke</span></font><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">,</span></p>
<p><br>
</p>
<p>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.</p>
<p><br>
</p>
<p>The pseudo <font size="2"><span style="font-size:10pt">Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF</span></font> does not contain f electrons, while in QE the Hubbard manifold for Ce is hard-coded and it is for f electrons:</p>
<p>Modules/<span>set_hubbard_l</span>.f90 : hubbard_l = 3 for Ce</p>
<p>Pw/src/tabd.f90 : <span>hubbard_occ = 2.d0</span> for Ce</p>
<p><br>
</p>
<p>So either you change the pseudo to <span>Ce.pbe-spd<b><span style="color:rgb(255,0,0); font-size:14pt">f</span></b>n-rrkjus_psl.1.0.0.UPF and you keep the current setting in QE (but change
<span>hubbard_occ from 2.d0 to 1.d0</span>) or you keep your pseudo and change <span>
hubbard_l</span> from 3 to 2 and <span>hubbard_occ</span> 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).</span></p>
<p><span><br>
</span></p>
<p><span>HTH</span></p>
<p><span><br>
</span></p>
<p><span>Iurii</span><br>
</p>
<p><br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Yusuke KONISHI <y-konishi@academeia15.co.jp><br>
<b>Sent:</b> Wednesday, December 15, 2021 3:04:59 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Error in DFT+U calculations with ultrasoft pseudopotentials</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">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">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">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">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>
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