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<p>Dear Timrov,</p>
<p>Thanks for the clarification. I thought that it was enough
specifying Hubbard_U(*) and putting the atom types involved in
first place. And it's true, the Warning message mentions
ATOMIC_POSITIONS - I should have paid better attention to it. The
reference to forrtl file 0 did completely upset me.</p>
<p>And yes, I want to put U also on the N atom. With the said
composition, Cu would be in (+4) redox state, which is nearly
impossible; it is likely that there will be holes in some of the N
atoms. I know of some other cases in which U values are assigned
to the N atom, even if it is seemingly of nitride type.</p>
<p>Thanks again,</p>
<p>José C. Conesa</p>
<p><br>
</p>
<div class="moz-cite-prefix">El 04/08/2020 a las 17:24, Timrov Iurii
escribió:<br>
</div>
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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">José</span></font><span
style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">,</span></p>
<p><br>
</p>
<p><span style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">The code is called
"hp.x" and not "hq.x" - there is a mistake in the title.</span></p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt"><span
style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">>
</span><span style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">WARNING! All
Hubbard atoms must be listed first in the
</span><br>
<span style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">> </span><span
style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">ATOMIC_POSITIONS
card of PWscf</span></span></font><br>
</p>
<p><br>
</p>
<p><span style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">This message
explains what is the problem.
</span><br>
</p>
<p><br>
</p>
<p><span style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">In your case you
put Hubbard U on Cu and N (do you really want to put U on
N?), so all Cu and N atoms must be listed first in the
</span><font size="2"><span style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">ATOMIC_POSITIONS</span></font><span
style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif"> card.</span></p>
<p><br>
</p>
<p><span style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">HTH</span></p>
<p><br>
</p>
<p><span style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">Cheers,</span><br>
</p>
<p><span style="font-size:12pt;
font-family:Arial,Helvetica,sans-serif">Iurii</span><br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif"
color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
users <a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on
behalf of José Carlos Conesa Cegarra
<a class="moz-txt-link-rfc2396E" href="mailto:jcconesa@icp.csic.es"><jcconesa@icp.csic.es></a><br>
<b>Sent:</b> Tuesday, August 4, 2020 5:02:06 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] problem with hq.x</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Dear colleagues,<br>
<br>
I have found a problem when running hp.x after a pw.x
calculation on a <br>
nitride. The input to pw.x was the following:<br>
<br>
....................<br>
<br>
&CONTROL<br>
title = 'calc CuGeSnN4'<br>
calculation = 'scf'<br>
restart_mode = 'from_scratch'<br>
prefix = 'CuGeSnN4'<br>
outdir = './tmp'<br>
etot_conv_thr = 1.0D-5<br>
pseudo_dir = '..'<br>
/<br>
<br>
&SYSTEM<br>
space_group = 47<br>
A=4.3628, B=4.1528, C=4.3120<br>
nat= 7, ntyp= 4<br>
ecutwfc = 50.0<br>
nspin = 2<br>
occupations ='smearing'<br>
degauss= 0.003<br>
starting_magnetization(1)=1<br>
lda_plus_u = .TRUE.<br>
Hubbard_U(1)=0.01<br>
Hubbard_U(2)=0.01<br>
/<br>
<br>
&ELECTRONS<br>
diagonalization='david'<br>
electron_maxstep = 100<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-8<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Cu 63.5 Cu_pbe_v1.2.uspp.F.UPF<br>
N 14.0 N.pbe.theos.UPF<br>
Ge 72.6 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
Sn 118.7 Sn_pbe_v1.uspp.F.UPF<br>
<br>
ATOMIC_POSITIONS crystal_sg<br>
Ge 0.50000 0.50000 0.00000<br>
Cu 0.50000 0.00000 0.50000<br>
Sn 0.00000 0.50000 0.50000<br>
N 0.50000 0.50000 0.50000<br>
N 0.50000 0.00000 0.00000<br>
N 0.00000 0.50000 0.00000<br>
N 0.00000 0.00000 0.50000<br>
<br>
K_POINTS automatic<br>
<br>
6 6 6 0 0 0<br>
....................<br>
<br>
The run proceeded seemingly smoothly. Then I undertook a
hp.x <br>
calculation using the following input:<br>
<br>
....................<br>
<br>
&INPUTHP<br>
prefix = 'CuGeSnN4'<br>
outdir = './tmp'<br>
iverbosity = 2<br>
nq1 = 4, nq2 = 4, nq3 = 4<br>
/<br>
....................<br>
<br>
and found the following result in stderr:<br>
<br>
forrtl: Operation not permitted (repeated as many times as
cores were <br>
used)<br>
<br>
and<br>
<br>
forrtl: severe (28): CLOSE error, unit 0, file "Unknown"<br>
followed by several references on errors in hp.x (all these
lines <br>
repeated as well as many times as cores were used)<br>
<br>
The output of hp.x just contained at the end this line:<br>
<br>
WARNING! All Hubbard atoms must be listed first in the <br>
ATOMIC_POSITIONS card of PWscf<br>
<br>
But since this was the case I do not think that this may be
the cause of <br>
the problem.<br>
<br>
I have been told that unit 0 is stderr; but how can this be,
since these <br>
lines appeared in the stderr output itself? I have been
using qe-6.5 <br>
(for both pw.x and hp.x) and the SLURM queuing system<br>
<br>
Please give advice.<br>
<br>
Regards,<br>
<br>
-- <br>
José C. Conesa<br>
Research Professor<br>
Instituto de Catálisis y Petroleoquímica, CSIC<br>
Marie Curie, 2; Campus de Cantoblanco<br>
28028 Madrid (Spain)<br>
Telef. +34 915854766<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
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<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<pre class="moz-signature" cols="72">--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766</pre>
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