[Wien] [EXTERNAL] Re: ELF
fabien.tran at vasp.at
fabien.tran at vasp.at
Thu Nov 3 22:33:29 CET 2022
Hello,
Before the bug fix, create_elf_lapw and create_rho.f were producing a
wrong ELF function in the non-spin-polarized case. However, with the bug
fix sent previously this is now in the spin-polarized case that ELF is
wrong. We will fix the problem for both cases and probably send the
corrections in the mailing list.
On 03.11.2022 21:53, Zhu, Jianxin via Wien wrote:
> Dear Peter and Kateryna,
>
> Thanks for sorting this out.
>
> Peter, the fixed bug in create_rho.f is a separate issue, right?
>
> Best,
>
> Jianxin
>
> On 11/3/22, 2:13 PM, "Wien on behalf of Peter Blaha"
> <wien-bounces at zeus.theochem.tuwien.ac.at on behalf of
> peter.blaha at tuwien.ac.at> wrote:
>
> Good to hear that this has been resolved.
>
> PS: I just did a SnSe calc. and compared with the VASP paper.
> Similarly,
> very good agreement in the interstitial, while inside the atomic
> cores
> there is the expected difference between all-electron and
> pseudopotentials.
>
> Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:
> > Dear Prof. Blaha,
> >
> > I think I know what's going on with ELF. Wien2k gets it
> correctly, but
> > Quantum Espresso has a bug which shows up in nspin=1
> calculations. In
> > the attached figure I compare the wien2k result with two QE
> > calculations: (1) one with nspin=1 switch and (2) one with
> nspin=2
> > switch. In both cases I am looking at the same non-magnetic
> solution
> > that has the same energy in the two QE calculations.
> >
> > Now you see that the difference between QE nspin=1 and nspin=2 is
> > dramatic whereas there should be none.
> >
> > The wien2k result looks very similar to the QE nspin=2 result in
> the
> > interstitial region at 0.5,0.5,0.0, marked with a big purple "X".
> There
> > are differences close to atomic nuclei but this is expected given
> that
> > we are comparing an all-electron and a pseudo-potenial code.
> >
> > Thank you very much for helping me resolve this issue.
> >
> > Best,
> > Kateryna
> >
> > On 2022-11-02 12:21, Peter Blaha wrote:
> >> [CAUTION: Non-UBC Email]
> >>
> >> My result looks like the attached picture. I do get 0.8 in the
> core
> >> region of Ni, but not larger than that. It is probably similar
> than
> >> yours.
> >> I have no idea why it is different from QE, except maybe that
> these
> >> are pseudopotential calc.
> >>
> >> As I said before, you should compare other compounds, and also
> compare
> >> with literature ELF calculations.
> >>
> >>
> >>
> >> Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:
> >>> Dear Prof. Blaha,
> >>>
> >>> thank you for looking into this issue. I've tried the modified
> >>> create_rho.f and calculated the ELF of NdNiO2 again using
> create_elf.
> >>> I am getting a better agreement with QE, but it is not perfect
> as you
> >>> noted it too. My calculation was well converged and I used the
> same
> >>> k-grid and RKmax=7. The bandstructures from QE and wien2k agree
> very
> >>> well.
> >>>
> >>> I attach my comparison as a png file. I wonder whether you have
> any
> >>> idea about the possible reasons for the differences in ELF that
> the
> >>> two codes give? For example, at 0.5,0.5,0 the wien2k value is
> ~0.22
> >>> and the QE value is ~0.43.
> >>>
> >>> Thank you,
> >>> Kateryna
> >>>
> >>> On 2022-10-28 04:43, Peter Blaha wrote:
> >>>> [CAUTION: Non-UBC Email]
> >>>>
> >>>> Dear Kateryna ,
> >>>>
> >>>> In fact, I found a big difference between create_elf and
> >>>> x lapw0 (with VX_ELF); x lapw5 -exchange
> >>>>
> >>>> I traced it back to normalization errors in tau_w and tau_tf,
> which
> >>>> missed a factor of 2.
> >>>>
> >>>> The attached create_rho.f fixes the problem. It should be
> copied
> >>>> into SRC_trig; make
> >>>>
> >>>> Then you can use create_elf again.
> >>>>
> >>>> PS: I would always compare the ELF created with both methods
> as
> >>>> indicated above. Depending on the numerics, one or the other
> method
> >>>> may give smoother plots, but in any case, they should be very
> similar.
> >>>>
> >>>> PPS: The agreement to QE-ELF seems reasonable (but not
> perfect), but
> >>>> I've not converged my calculations.
> >>>>
> >>>> Thanks for the report
> >>>> Peter Blaha
> >>>>
> >>>>
> >>>>> I attach a pdf showing the differences. Also attached are my
> wien2k
> >>>>> >struct file and quantum espresso input file.
> >>>>
> >>>>> Both calculations were done without spin polarization and
> using PBE.
> >>>>
> >>>>> To me, the differences are big enough to question whether it
> is
> >>>>> >meaningful to use ELF at all if it depends on all-electron
> vs
> >>>>> >pseudopotential so strongly. Unless I am missing something
> or
> >>>>> doing >something wrong.
> >>>>
> >>>>> Thank you,
> >>>>> Kateryna
> >>>>
> >>>> _______________________________________________
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> >>>>
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> --
>
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
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