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<p>Dear all,</p>
<p>I fully understand Timrov's concern about the available
pseudopotentials, I was not aware of that problem. What I would
suggest then, if a well tested qe 6.2 version is to be released
very soon, is to include in those .f90 files just all elements for
which no problem exists, and leave for a later version a better
handling of this issue.</p>
<p>All the best,<br>
</p>
<br>
<div class="moz-cite-prefix">El 13/10/2017 a las 10:44, Timrov Iurii
escribió:<br>
</div>
<blockquote type="cite" cite="mid:1507884276325.68379@epfl.ch">
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<p>Dear All,</p>
<p><br>
</p>
<p>There were some discussions outside of the QE developers
mailing list about this issue, and we would like to share with
you our thoughts. José proposed his changes to the files
set_hubbard_l.f90, set_hubbard_n.f90, tabd.f90, where all
elements (we haven't checked that really all) are tabulated with
the corresponding channel to be effected by the Hubbard
correction. We think we should not hurry and not include this in
QE 6.2 which is going to be released very soon (as far as we
know).
</p>
<p><br>
</p>
<p>The main problem is that some pseudos may not comply with the
default choice of states made in the aforementioned routines.
For example, for La, in José's version of set_hubbard_l.f90, it
is specified that hubbard_l = 3 (i.e. the f state). While some
pseudos include empty 4f states (e.g. Pslibrary, GBRV), some
pseudos do not (e.g. Dojo library, La.pbe-nsp-van.UPF from the
QE web site). So, in the latter case the code will crash because
the f channel is not present in the pseudo. Thus, we have to be
careful. As Paolo and we discussed, it
is probably better to have a possibility to specify hubbard_l
from the input (e.g. if you choose the pseudo which contains 4f
for La and you want to apply a Hubbard correction to 4f, and not
5d, then just specify hubbard_l = 3 from the input; if nothing
is specified in the input, the code can use the default value
which should work for all pseudos, e.g. hubbard_l =2 for La).
Another option might be to keep as the default hubbard_l = 3
for La, and if the code does not find the f state in the pseudo
then stop smoothly and ask the user to change hubbard_l by
specifying it in the input. As we said, probably it would be
safer to implement this things after the release of QE 6.2 in
order to avoid possible bugs.<br>
</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Iurii and Matteo <br>
</p>
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<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
<a class="moz-txt-link-abbreviated" href="mailto:q-e-developers-bounces@qe-forge.org">q-e-developers-bounces@qe-forge.org</a>
<a class="moz-txt-link-rfc2396E" href="mailto:q-e-developers-bounces@qe-forge.org"><q-e-developers-bounces@qe-forge.org></a> on behalf of
Paolo Giannozzi <a class="moz-txt-link-rfc2396E" href="mailto:p.giannozzi@gmail.com"><p.giannozzi@gmail.com></a><br>
<b>Sent:</b> Thursday, October 12, 2017 7:20 PM<br>
<b>To:</b> General discussion list for Quantum ESPRESSO
developers<br>
<b>Cc:</b> <a class="moz-txt-link-abbreviated" href="mailto:jcconesa@icp.csic.es">jcconesa@icp.csic.es</a><br>
<b>Subject:</b> Re: [Q-e-developers] on the calculation of
Hubbard U values</font>
<div> </div>
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<div>
<div dir="ltr">
<div>
<div>
<div>I also think that a better solution would be
providing parameters of Hubbard U from input.
Something like a "Hubbard_U" card with<br>
Mn(3d)=4.0<br>
</div>
</div>
O(2p)=5.0<br>
...<br>
<br>
</div>
Paolo<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Oct 12, 2017 at 1:50 PM,
Timrov Iurii <span dir="ltr">
<<a href="mailto:iurii.timrov@epfl.ch"
target="_blank" moz-do-not-send="true">iurii.timrov@epfl.ch</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;
border-left:1px #ccc solid; padding-left:1ex">
<div dir="ltr" style="font-size:12pt; color:#000000;
background-color:#ffffff;
font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear Jose,</p>
<p><br>
</p>
<p>Thanks for the remark, we will keep this in mind
when working on the porting of the DFpT code to
compute U to the official release of QE. Perhaps it
would be useful to introduce input variables <wbr>which allow user
to specify which atomic manifold to associate with
the Hubbard correction. </p>
<p><br>
</p>
<p>Best regards,</p>
<p>Iurii <br>
</p>
<p><br>
</p>
<div id="m_-3716572336099012564Signature">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3"
face="'Times New Roman', Times, serif"
color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
Swiss Federal Institute of Technology Lausanne
(EPFL<font color="808080"><font face="'Times
New Roman', Times, serif">)</font></font>
</font></div>
<div name="divtagdefaultwrapper"><font size="3"
face="'Times New Roman', Times, serif"
color="808080">Laboratory of Theory and
Simulation of Materials
<font color="808080"><font face="'Times New
Roman', Times, serif">(THEOS)</font></font></font><font
size="3" face="'Times New Roman', Times,
serif" color="808080"><br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3"
face="'Times New Roman', Times, serif"
color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a
href="http://people.epfl.ch/265334"
id="m_-3716572336099012564NoLP"
target="_blank" moz-do-not-send="true">http://people.epfl.ch/265334</a><br>
</div>
</div>
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<div style="color:rgb(33,33,33)">
<hr style="display:inline-block; width:98%">
<div id="m_-3716572336099012564divRplyFwdMsg"
dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
<a
href="mailto:q-e-developers-bounces@qe-forge.org"
target="_blank" moz-do-not-send="true">q-e-developers-bounces@qe-<wbr>forge.org</a>
<<a
href="mailto:q-e-developers-bounces@qe-forge.org"
target="_blank" moz-do-not-send="true">q-e-developers-bounces@qe-<wbr>forge.org</a>>
on behalf of José C. Conesa <<a
href="mailto:jcconesa@icp.csic.es"
target="_blank" moz-do-not-send="true">jcconesa@icp.csic.es</a>><br>
<b>Sent:</b> Thursday, October 12, 2017 1:29 PM<br>
<b>To:</b> <a
href="mailto:q-e-developers@qe-forge.org"
target="_blank" moz-do-not-send="true">q-e-developers@qe-forge.org</a><br>
<b>Subject:</b> [Q-e-developers] on the
calculation of Hubbard U values</font>
<div> </div>
</div>
<div>
<div class="h5">
<div>
<p><font face="Helvetica, Arial, sans-serif">Dear
QE developers,</font></p>
<p><font face="Helvetica, Arial, sans-serif">I
have seen in the last Psi-K highlight
about the advances in the QE code that
version 6.2 (now at a release candidate
status) will allow computing ab initio U
values for the DFT+U scheme using DFpT, so
that supercells would not be needed and
the process would be much easier. Then, if
one wants to find U values considering the
response</font><font face="Helvetica,
Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif"> not only</font> for
a specific element but for all of them
present in the material, i.e. computing
the complete (inverse) susceptibility
matrices, it is necessary that Hubbard
parameters be considered for all elements
in the material. But in its present
version, the code in files
Modules/set_hubbard_l.f90
</font><font face="Helvetica, Arial,
sans-serif">Modules/set_hubbard_n.f90 and
PW/src/tabd.f90 only allows using Hubbard
parameters for part of the elements in the
periodic table.</font></p>
<p><font face="Helvetica, Arial, sans-serif">For
this reason I wish to make you a request:
please include in those files, in the
final qe-6.2 version, all elements in the
periodic table (well, you may omit noble
gases) so that each user does not need to
modify those files, and compile the
executables again, every time that (s)he
has to consider a new element in the
material for which U values should be
computed. This should not be difficult to
do. I am aware that in some cases it may
be not clear which atomic subshell should
be affected by the Hubbard correction; for
example, La might need to do it for d or f
orbitals depending on the compound, and In
or Zn might be in a similar problem for p
and d orbitals. This could be solved just
by adding a word of caution in the manual.</font></p>
<p><font face="Helvetica, Arial, sans-serif">Hoping
that this modification may be made,<br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">Best
wishes,<br>
</font></p>
<pre class="m_-3716572336099012564moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. <a href="tel:+34%20915%2085%2047%2066" value="+34915854766" target="_blank" moz-do-not-send="true">(+34)915854766</a></pre>
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</blockquote>
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<br>
<br clear="all">
<br>
-- <br>
<div 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 208, 33100 Udine,
Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
José C. Conesa
Director
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
<a class="moz-txt-link-abbreviated" href="http://www.icp.csic.es">www.icp.csic.es</a>
Tel. (+34)915854766
</pre>
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