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<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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