[Wien] ELF
Peter Blaha
peter.blaha at tuwien.ac.at
Fri Nov 4 16:33:31 CET 2022
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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