[Wien] ELF
Peter Blaha
peter.blaha at tuwien.ac.at
Fri Nov 4 15:27:26 CET 2022
Your picture for SnSe is probably in a different plane as compared to
the 4 pictures in the paper.
I produced 2 elf pictures, which resembles the planes in Fig. 6f and 6g.
They look as expected. In the interstital identical (see eg. the 2
different blue features in 6f), but inside the spheres quite different
because of the pseudopotentials.
I guess it is a general feature that inside spheres (and for heavier
atoms) the PP ELF is nonsense.
You can download them at:
http://www.wien2k.at/Depository/SnGe-f.png
http://www.wien2k.at/Depository/SnGe-g.jpg
http://www.wien2k.at/Depository/SnGe-t.png
Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:
> Dear Prof. Blaha
> I apologize. Let me make my previous Email a little more complete. As
> you mentioned in your Email, for SnS the sources of differences between
> the results of ELF using WIEN2k code and VASP code is due to the
> difference between all-electron and pseudopotentials calculations in
> these two codes. However, I am still not sure that the differences
> between my results for the ELF of SnSe and Jiawang and Olivier's paper
> are normal or not. I would be glad if you let me know your opinion about
> this subject.
> Sincerely yours
> Reyhaneh Ebrahimi
>
> On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha <peter.blaha at tuwien.ac.at
> <mailto: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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> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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