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<p>Dear Chris,</p>
<p><br>
</p>
<p>I have fixed the code and now it should work: <a href="https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs" class="OWAAutoLink" id="LPlnk291019" previewremoved="true">
https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs</a></p>
<p><br>
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<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
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<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Christoph Wolf <wolf.christoph@qns.science><br>
<b>Sent:</b> Thursday, October 6, 2022 5:32:58 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] How to add Hubbard U manifold labels to a PP?</font>
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<div dir="ltr">Dear Iurii,
<div><br>
</div>
<div>just a short follow-up: the error disappears (but I can't say if the resulting calculation will be any good) if I overwrite the 0.00 occupation with a small number, say 0.01 in the pseudo file directly. I tested this for this pseudo: Mg.pbe-spn-kjpaw_psl.1.0.0.UPF
(3S^2 3P0 configuration)</div>
<div><br>
</div>
<div>if I apply a Hubbard U on 3s and 3p I will get the occupation error. If I try to overwrite the occupation of the 3p using </div>
<div><br>
</div>
<div>Hubbard_occ(1,1) = 2</div>
<div>Hubbard_occ(1,2) = 0.1</div>
<div><br>
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<div>It does not work. But if I put the 0.1 directly in the pseudo</div>
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<div><PP_CHI.4 type="real" size="1129" columns="4" index="4" label="3P" l="1" <b>
occupation="0.100000000000000E+000"</b> n="3"<br>
</div>
<div><br>
</div>
<div>It works. I wonder if I use Hubbard_occ correctly?<br clear="all">
<div><br>
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<div>In this case I only had an Mg atom in a cell so there is no room for mistakes regarding atom indices etc. </div>
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<div>&control<br>
calculation='scf',<br>
prefix='pwscf',<br>
pseudo_dir= '$PSEUDO_DIR',<br>
outdir = './tmp',<br>
/<br>
&system<br>
ibrav = 1<br>
A = 20<br>
nat = 1<br>
ntyp = 1<br>
ecutwfc = 60<br>
ecutrho = 600<br>
occupations ='smearing'<br>
smearing = 'mv'<br>
degauss = 0.005<br>
nspin =2<br>
starting_magnetization(1)=1.00<br>
hubbard_occ(1,1) = 2.0<br>
hubbard_occ(1,2) = 0.10<br>
/<br>
&electrons<br>
conv_thr=1.d-7,<br>
mixing_beta=0.3<br>
electron_maxstep=500<br>
/<br>
&IONS<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Mg 25.305 Mg.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
Mg 0.0000000000 0.0000000000 0.0000000000 <br>
<br>
<br>
K_POINTS {automatic}<br>
1 1 1 0 0 0<br>
<br>
HUBBARD ortho-atomic<br>
U Mg-3S 9.0<br>
U Mg-3P 1.0<br>
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-- <br>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">Group Leader "Theory of Quantum Systems at Surfaces"<br>
IBS Center for Quantum Nanoscience<br>
Seoul, South Korea
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