Alright, thank you so much for your efforts and your support!
At least, it's good to know what's the source of the difference, and
which QE version uses which ELF definition.
Roman
On 15.03.22 17:55, Paolo Giannozzi wrote:
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
Paolo
On Tue, Mar 15, 2022 at 4:49 PM Paolo Giannozzi
<[email protected]> wrote:
The third and fourth commits of this list:
https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/elf.f90
extended ELF to spin-polarized cases. The factor "fac" was changed
from
fac = 5.d0 / (3.d0 * (3.d0 * pi**2) ** (2.d0 / 3.d0) )
to
fac = 5.d0 / (3.d0 * (6.d0 * pi**2) ** (2.d0 / 3.d0) )
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.
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.
Paolo
On Tue, Mar 15, 2022 at 1:53 PM Roman Lucrezi via users
<[email protected]> wrote:
Hey,
has anybody else experienced this behaviour in the ELF
calculation with QE v.7.0?
Kind regards,
Roman Lucrezi
Institute of Theoretical and Computational Physics
Graz University of Technology, Austria
--------------------------------------------------------------------------
Roman Lucrezi via users Tue, 08 Mar 2022:
Hi everybody,
recently I used QE v.7.0 to recalculate the 3D electron
localization function (ELF) in a system I had already worked
on with QE v.6.5, and obtained quantitatively quite different
results: e.g. for specific 2D cuts I get differences in the
range of 0 to 0.25 (for ELF(v.7.0)-ELF(v.6.5)), where the
v.7.0 results are always higher. I have rerun everything with
the exact same input files, trying v.6.5, v.6.7MaX and v.7.0:
v.6.5 and v.6.7MaX give the same results, v.7.0. is different
as described above. For each version I ran a non-polarized
(nspin = 1) scf calculation with scalar-relativistic PBE ONCV
pseudos, the system is metallic and I used a mp smearing.
After that, I used pp.x for the ELF and an XSF file with this
input (and varying prefixes):
&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'
/
Do you have any idea on what could cause this discrepancy? I
saw in the release notes that there were some problems with
ELFs in the spin-polarized case, and there is also a line for
v.7.0, saying that the spin-UNpolarized ELFs were grossly
wrong in v.6.8. Does this affect only v.6.8, or each version
up to v.6.8, meaning that only v.7.0 gives correct results?
Kind regards,
Roman Lucrezi
Institute of Theoretical and Computational Physics
Graz University of Technology, Austria
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
