[Wien] ELF
reyhaneh ebrahimi
reyhanehebrahimi52 at gmail.com
Fri Nov 4 21:11:25 CET 2022
Dear Prof. Blaha
Thank you for your valuable answer to my Email.
I put my ELF graph, your ELF results, and Jiawang and Olivier' graph for
SnSe on one page to have a better comparison, see "
https://www.mediafire.com/file/kyfi46ppx6mhtnx/SnSe-final.jpg/file". I also
specified the plane which I did my ELF calculation on it. Therefore, as you
mentioned in your Email, the existing differences between my graph, your
graph, and Jiawang and Olivier' graph would be due to the choice of
different planes in these works.
Sincerely yours
Reyhaneh Ebrahimi
On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha <peter.blaha at tuwien.ac.at> wrote:
> Sorry: the links should be: SnSe, not SnGe
>
> http://www.wien2k.at/Depository/SnSe-f.png
> http://www.wien2k.at/Depository/SnSe-g.jpg
> http://www.wien2k.at/Depository/SnSe-t.png
>
>
> Am 04.11.2022 um 15:27 schrieb Peter Blaha:
> > 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>
> >> WIEN2k: http://www.wien2k.at <http://www.wien2k.at>
> >> WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
> >>
> >>
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> >>
> >>
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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
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