[Wien] ELF
reyhaneh ebrahimi
reyhanehebrahimi52 at gmail.com
Wed Nov 9 08:36:04 CET 2022
Dear all
In the next step of my calculations, I would like to compare the results of
ELF using PBE-GGA and PBE-GGA+U (Ueff=0.404 Ryd for Ce atoms) for the
antiferromagnetic CeIn3. I put the details and problems of my calculations
in the "https://www.mediafire.com/file/89nbwgq2og3xgdf/ELF.pdf/file".
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>
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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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