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
_______________________________________________
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 users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
