<div dir="ltr"><div dir="ltr"><div dir="ltr"><p class="MsoNormal">Dear all<span lang="AR-SA" dir="RTL" style="font-family:Arial,"sans-serif""></span></p><p class="MsoNormal"><span dir="LTR"></span>In the next step of my calculations, I would like to compare the results of ELF using PBE-GGA and PBE-GGA+U (U<sub>eff</sub>=0.404 Ryd for Ce atoms) for the antiferromagnetic CeIn3. I put the details and problems of my calculations in the "<a href="https://www.mediafire.com/file/89nbwgq2og3xgdf/ELF.pdf/file">https://www.mediafire.com/file/89nbwgq2og3xgdf/ELF.pdf/file</a>". </p><p class="MsoNormal">Sincerely yours,</p><p class="MsoNormal">Reyhaneh Ebrahimi</p></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Sorry: the links should be: SnSe, not SnGe<br>
<br>
<a href="http://www.wien2k.at/Depository/SnSe-f.png" rel="noreferrer" target="_blank">http://www.wien2k.at/Depository/SnSe-f.png</a><br>
<a href="http://www.wien2k.at/Depository/SnSe-g.jpg" rel="noreferrer" target="_blank">http://www.wien2k.at/Depository/SnSe-g.jpg</a><br>
<a href="http://www.wien2k.at/Depository/SnSe-t.png" rel="noreferrer" target="_blank">http://www.wien2k.at/Depository/SnSe-t.png</a><br>
<br>
<br>
Am 04.11.2022 um 15:27 schrieb Peter Blaha:<br>
> Your picture for SnSe is probably in a different plane as compared to <br>
> the 4 pictures in the paper.<br>
> I produced 2 elf pictures, which resembles the planes in Fig. 6f and 6g.<br>
> <br>
> They look as expected. In the interstital identical (see eg. the 2 <br>
> different blue features in 6f), but inside the spheres quite different <br>
> because of the pseudopotentials.<br>
> <br>
> I guess it is a general feature that inside spheres (and for heavier <br>
> atoms) the PP ELF is nonsense.<br>
> <br>
> You can download them at:<br>
> <br>
> <a href="http://www.wien2k.at/Depository/SnGe-f.png" rel="noreferrer" target="_blank">http://www.wien2k.at/Depository/SnGe-f.png</a><br>
> <a href="http://www.wien2k.at/Depository/SnGe-g.jpg" rel="noreferrer" target="_blank">http://www.wien2k.at/Depository/SnGe-g.jpg</a><br>
> <a href="http://www.wien2k.at/Depository/SnGe-t.png" rel="noreferrer" target="_blank">http://www.wien2k.at/Depository/SnGe-t.png</a><br>
> <br>
> <br>
> Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:<br>
>> Dear Prof. Blaha<br>
>> I apologize. Let me make my previous Email a little more complete. As <br>
>> you mentioned in your Email, for SnS the sources of differences <br>
>> between the results of ELF using WIEN2k code and VASP code is due to <br>
>> the difference between all-electron and pseudopotentials calculations <br>
>> in these two codes. However, I am still not sure that the differences <br>
>> between my results for the ELF of SnSe and Jiawang and Olivier's paper <br>
>> are normal or not. I would be glad if you let me know your opinion <br>
>> about this subject.<br>
>> Sincerely yours<br>
>> Reyhaneh Ebrahimi<br>
>><br>
>> On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <br>
>> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> wrote:<br>
>><br>
>> Good to hear that this has been resolved.<br>
>><br>
>> PS: I just did a SnSe calc. and compared with the VASP paper.<br>
>> Similarly,<br>
>> very good agreement in the interstitial, while inside the atomic <br>
>> cores<br>
>> there is the expected difference between all-electron and<br>
>> pseudopotentials.<br>
>><br>
>> Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:<br>
>> > Dear Prof. Blaha,<br>
>> ><br>
>> > I think I know what's going on with ELF. Wien2k gets it<br>
>> correctly, but<br>
>> > Quantum Espresso has a bug which shows up in nspin=1<br>
>> calculations. In<br>
>> > the attached figure I compare the wien2k result with two QE<br>
>> > calculations: (1) one with nspin=1 switch and (2) one with nspin=2<br>
>> > switch. In both cases I am looking at the same non-magnetic <br>
>> solution<br>
>> > that has the same energy in the two QE calculations.<br>
>> ><br>
>> > Now you see that the difference between QE nspin=1 and nspin=2 is<br>
>> > dramatic whereas there should be none.<br>
>> ><br>
>> > The wien2k result looks very similar to the QE nspin=2 result <br>
>> in the<br>
>> > interstitial region at 0.5,0.5,0.0, marked with a big purple "X".<br>
>> There<br>
>> > are differences close to atomic nuclei but this is expected given<br>
>> that<br>
>> > we are comparing an all-electron and a pseudo-potenial code.<br>
>> ><br>
>> > Thank you very much for helping me resolve this issue.<br>
>> ><br>
>> > Best,<br>
>> > Kateryna<br>
>> ><br>
>> > On 2022-11-02 12:21, Peter Blaha wrote:<br>
>> >> [CAUTION: Non-UBC Email]<br>
>> >><br>
>> >> My result looks like the attached picture. I do get 0.8 in the <br>
>> core<br>
>> >> region of Ni, but not larger than that. It is probably similar <br>
>> than<br>
>> >> yours.<br>
>> >> I have no idea why it is different from QE, except maybe that <br>
>> these<br>
>> >> are pseudopotential calc.<br>
>> >><br>
>> >> As I said before, you should compare other compounds, and also<br>
>> compare<br>
>> >> with literature ELF calculations.<br>
>> >><br>
>> >><br>
>> >><br>
>> >> Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:<br>
>> >>> Dear Prof. Blaha,<br>
>> >>><br>
>> >>> thank you for looking into this issue. I've tried the modified<br>
>> >>> create_rho.f and calculated the ELF of NdNiO2 again using<br>
>> create_elf.<br>
>> >>> I am getting a better agreement with QE, but it is not perfect<br>
>> as you<br>
>> >>> noted it too. My calculation was well converged and I used the<br>
>> same<br>
>> >>> k-grid and RKmax=7. The bandstructures from QE and wien2k agree<br>
>> very<br>
>> >>> well.<br>
>> >>><br>
>> >>> I attach my comparison as a png file. I wonder whether you have<br>
>> any<br>
>> >>> idea about the possible reasons for the differences in ELF that<br>
>> the<br>
>> >>> two codes give? For example, at 0.5,0.5,0 the wien2k value is<br>
>> ~0.22<br>
>> >>> and the QE value is ~0.43.<br>
>> >>><br>
>> >>> Thank you,<br>
>> >>> Kateryna<br>
>> >>><br>
>> >>> On 2022-10-28 04:43, Peter Blaha wrote:<br>
>> >>>> [CAUTION: Non-UBC Email]<br>
>> >>>><br>
>> >>>> Dear Kateryna ,<br>
>> >>>><br>
>> >>>> In fact, I found a big difference between create_elf and<br>
>> >>>> x lapw0 (with VX_ELF); x lapw5 -exchange<br>
>> >>>><br>
>> >>>> I traced it back to normalization errors in tau_w and tau_tf,<br>
>> which<br>
>> >>>> missed a factor of 2.<br>
>> >>>><br>
>> >>>> The attached create_rho.f fixes the problem. It should be<br>
>> copied<br>
>> >>>> into SRC_trig; make<br>
>> >>>><br>
>> >>>> Then you can use create_elf again.<br>
>> >>>><br>
>> >>>> PS: I would always compare the ELF created with both methods as<br>
>> >>>> indicated above. Depending on the numerics, one or the other<br>
>> method<br>
>> >>>> may give smoother plots, but in any case, they should be very<br>
>> similar.<br>
>> >>>><br>
>> >>>> PPS: The agreement to QE-ELF seems reasonable (but not<br>
>> perfect), but<br>
>> >>>> I've not converged my calculations.<br>
>> >>>><br>
>> >>>> Thanks for the report<br>
>> >>>> Peter Blaha<br>
>> >>>><br>
>> >>>><br>
>> >>>>> I attach a pdf showing the differences. Also attached are my<br>
>> wien2k<br>
>> >>>>> >struct file and quantum espresso input file.<br>
>> >>>><br>
>> >>>>> Both calculations were done without spin polarization and<br>
>> using PBE.<br>
>> >>>><br>
>> >>>>> To me, the differences are big enough to question whether <br>
>> it is<br>
>> >>>>> >meaningful to use ELF at all if it depends on all-electron vs<br>
>> >>>>> >pseudopotential so strongly. Unless I am missing something or<br>
>> >>>>> doing >something wrong.<br>
>> >>>><br>
>> >>>>> Thank you,<br>
>> >>>>> Kateryna<br>
>> >>>><br>
>> >>>> _______________________________________________<br>
>> >>>> Wien mailing list<br>
>> >>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>> >>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>> >>>> SEARCH the MAILING-LIST at:<br>
>> >>>><br>
>> <br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <br>
>> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
>> >>><br>
>> >>><br>
>> >>> _______________________________________________<br>
>> >>> Wien mailing list<br>
>> >>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>> >>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>> >>> SEARCH the MAILING-LIST at:<br>
>> >>><br>
>> <br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <br>
>> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
>> >><br>
>> >> _______________________________________________<br>
>> >> Wien mailing list<br>
>> >> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>> >> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>> >> SEARCH the MAILING-LIST at:<br>
>> >><br>
>> <br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <br>
>> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
>> ><br>
>> > _______________________________________________<br>
>> > Wien mailing list<br>
>> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>> > SEARCH the MAILING-LIST at:<br>
>> <br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <br>
>> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
>><br>
>> -- <br>
>> --------------------------------------------------------------------------<br>
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
>> Phone: +43-1-58801-165300<br>
>> Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> <br>
>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a> <<a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a>><br>
>> WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a> <<a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a>><br>
>> <br>
>> -------------------------------------------------------------------------<br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <br>
>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>> SEARCH the MAILING-LIST at:<br>
>> <br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <br>
>> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at: <br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>