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 >> >> _______________________________________________ >> 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 > > > > -- > 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
