<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear Prof. Blaha<div>Thank you very much for your valuable comments.</div><div>I used the new "create_rho.f" file and recompiled the WIEN2k code. Then, at first, I tested our calculations for SnSe that its ELF results was published before using VASP code by Jiawang and Olivier, see "<a href="https://www.mediafire.com/file/9wyttbkx4jt2vuy/SnSe-paper.pdf/file" target="_blank">https://www.mediafire.com/file/9wyttbkx4jt2vuy/SnSe-paper.pdf/file</a>". The bottom panels of Fig.6 in this paper show the ELF of the Pnma structure of SnSe. I calculated the ELF for this structure of SnSe using RKmax=7 and Gmax=12. My ELF graph is uploaded in the "<a href="https://www.mediafire.com/file/3fl04kjdbgxhx3n/mygraph.jpg/file" target="_blank">https://www.mediafire.com/file/3fl04kjdbgxhx3n/mygraph.jpg/file</a>" link. As can be seen, the behaviour of Sn and Se atoms in my graph and the bottom panels of Fig.6 of Jiawang and Olivier's paper look similar. But, there are still differences between my ELF results and the graph of Jiawang and Olivier"s paper. Would you, please, help me to know the source of these differences?</div><div>Sincerely yours </div><div>Reyhaneh Ebrahimi</div></div></div></div></div></div></div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Nov 3, 2022 at 2:34 PM <<a href="mailto:fabien.tran@vasp.at" target="_blank">fabien.tran@vasp.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">Hello,<br>
<br>
Before the bug fix, create_elf_lapw and create_rho.f were producing a <br>
wrong ELF function in the non-spin-polarized case. However, with the bug <br>
fix sent previously this is now in the spin-polarized case that ELF is <br>
wrong. We will fix the problem for both cases and probably send the <br>
corrections in the mailing list.<br>
<br>
On 03.11.2022 21:53, Zhu, Jianxin via Wien wrote:<br>
> Dear Peter and Kateryna,<br>
> <br>
> Thanks for sorting this out.<br>
> <br>
> Peter, the fixed bug in create_rho.f is a separate issue, right?<br>
> <br>
> Best,<br>
> <br>
> Jianxin<br>
> <br>
> On 11/3/22, 2:13 PM, "Wien on behalf of Peter Blaha"<br>
> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a> on behalf of<br>
> <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 <br>
> 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 in <br>
> 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 <br>
> 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 it <br>
> is<br>
> >>>>> >meaningful to use ELF at all if it depends on all-electron <br>
> vs<br>
> >>>>> >pseudopotential so strongly. Unless I am missing something <br>
> 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>
> >>>><br>
> <a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$</a><br>
> <br>
> >>>> SEARCH the MAILING-LIST at:<br>
> >>>> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
> <<a href="https://urldefense.com/v3/__http://www.mail-archive.com/" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/</a><a<br>
> href=>/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$"><a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$</a><br>
> <br>
> >>><br>
> >>><br>
> >>> _______________________________________________<br>
> >>> Wien mailing list<br>
> >>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> >>><br>
> <a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$</a><br>
> <br>
> >>> SEARCH the MAILING-LIST at:<br>
> >>> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
> <<a href="https://urldefense.com/v3/__http://www.mail-archive.com/" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/</a><a<br>
> href=>/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$"><a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$</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>
> >><br>
> <a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$</a><br>
> <br>
> >> SEARCH the MAILING-LIST at:<br>
> >> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
> <<a href="https://urldefense.com/v3/__http://www.mail-archive.com/" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/</a><a<br>
> href=>/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$"><a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$</a><br>
> <br>
> ><br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> ><br>
> <a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$</a><br>
> <br>
> > SEARCH the MAILING-LIST at: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
> <<a href="https://urldefense.com/v3/__http://www.mail-archive.com/" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/</a><a<br>
> href=>/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$"><a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$</a><br>
> <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:<br>
> <a href="https://urldefense.com/v3/__http://www.wien2k.at__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_91VuYNgsQ$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.wien2k.at__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_91VuYNgsQ$</a><br>
> <br>
> WWW:<br>
> <a href="https://urldefense.com/v3/__http://www.imc.tuwien.ac.at__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_92GHJNddg$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.imc.tuwien.ac.at__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_92GHJNddg$</a><br>
> <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>
> <br>
> <a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$</a><br>
> <br>
> SEARCH the MAILING-LIST at: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
> <<a href="https://urldefense.com/v3/__http://www.mail-archive.com/" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/</a><a<br>
> href=>/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$"><a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$</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>
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>