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<p>Alright, thank you so much for your efforts and your support!<br>
At least, it's good to know what's the source of the difference,
and which QE version uses which ELF definition.</p>
<p>Roman<br>
</p>
<div class="moz-cite-prefix">On 15.03.22 17:55, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCs_Kw4F1xaF9ik_atE9VYd=rSSzF7SCuEGY+JvMPyVBgQ@mail.gmail.com">
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<div dir="ltr">Now I remember: I left the new version of "fac"
because it seemed more coherent with the definition of the
ELF; which means that all ELF calculations before 6.8 might
have been wrong, although by a relatively small factor<br>
</div>
<div dir="ltr"><br>
</div>
<div>Paolo<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Mar 15, 2022 at 4:49
PM Paolo Giannozzi <<a
href="mailto:p.giannozzi@gmail.com" moz-do-not-send="true"
class="moz-txt-link-freetext">p.giannozzi@gmail.com</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">
<div dir="ltr">
<div>The third and fourth commits of this list:</div>
<a
href="https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/elf.f90"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/elf.f90</a>
<div>extended ELF to spin-polarized cases. The factor
"fac" was changed from<br>
</div>
<div> fac = 5.d0 / (3.d0 * (3.d0 * pi**2) ** (2.d0 /
3.d0) )<br>
to<br>
fac = 5.d0 / (3.d0 * (6.d0 * pi**2) ** (2.d0 / 3.d0)
)<br>
<div>These commits however introduced a bug (an
out-of-bound error) in the spin-unpolarized case that
I fixed in the latest commit (first of the list). I
did not change the factor "fac", though. If you revert
to the previous value of "fac", you get the same
numbers as before for the spin-unpolarized case, or at
least, this is what I observed for a single case.</div>
<div><br>
</div>
<div>Having already wasted too much time on something I
have no interest in, I am waiting for instructions
from ELF-friendly people about the correct value of
such a factor.<br>
</div>
<div><br>
</div>
<div>Paolo<br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Mar 15, 2022 at
1:53 PM Roman Lucrezi via users <<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</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">
<div>
<p>Hey,</p>
<p>has anybody else experienced this behaviour in the
ELF calculation with QE v.7.0?</p>
<p>Kind regards,<br>
</p>
<pre style="margin:0em">Roman Lucrezi
Institute of Theoretical and Computational Physics
Graz University of Technology, Austria</pre>
<p>--------------------------------------------------------------------------<br>
Roman Lucrezi via users Tue, 08 Mar 2022:<br>
</p>
<pre style="margin:0em">Hi everybody,
</pre>
<tt>recently I used QE v.7.0 to recalculate the 3D
electron localization </tt><tt>function (ELF) in a
system I had already worked on with QE v.6.5, and </tt><tt>obtained
quantitatively quite different results: e.g. for
specific 2D </tt><tt>cuts I get differences in the
range of 0 to 0.25 (for </tt><tt>ELF(v.7.0)-ELF(v.6.5)),
where the v.7.0 results are always higher. </tt><tt>I
have rerun everything with the exact same input
files, trying v.6.5, </tt><tt>v.6.7MaX and v.7.0:
v.6.5 and v.6.7MaX give the same results, v.7.0. is
</tt><tt>different as described above. </tt><tt>For
each version I ran a non-polarized (nspin = 1) scf
calculation with </tt><tt>scalar-relativistic PBE
ONCV pseudos, the system is metallic and I used </tt><tt>a
mp smearing. After that, I used pp.x for the ELF and
an XSF file with </tt><tt>this input (and varying
prefixes): </tt>
<pre style="margin:0em">&inputPP
prefix = 'v6_5',
outdir = './tmp'
plot_num = 8
filplot = 'v6_5.elf.dat'
/
&plot
iflag = 3,
output_format = 5
fileout = 'v6_5.elf.xsf'
/
</pre>
<tt>Do you have any idea on what could cause this
discrepancy? I saw in the </tt><tt>release notes
that there were some problems with ELFs in the </tt><tt>spin-polarized
case, and there is also a line for v.7.0, saying
that the </tt><tt>spin-UNpolarized ELFs were
grossly wrong in v.6.8. Does this affect only </tt><tt>v.6.8,
or each version up to v.6.8, meaning that only v.7.0
gives </tt><tt>correct results? </tt>
<pre style="margin:0em">Kind regards,
Roman Lucrezi
Institute of Theoretical and Computational Physics
Graz University of Technology, Austria</pre>
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<br clear="all">
<br>
-- <br>
<div dir="ltr">
<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>
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</div>
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</blockquote>
</div>
<br clear="all">
<br>
-- <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>
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