<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">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">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>
</div>
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