Dear Peter and Kateryna, Thanks for sorting this out.
Peter, the fixed bug in create_rho.f is a separate issue, right? Best, Jianxin On 11/3/22, 2:13 PM, "Wien on behalf of Peter Blaha" <wien-boun...@zeus.theochem.tuwien.ac.at on behalf of peter.bl...@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 >>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$ >>>> SEARCH the MAILING-LIST at: >>>> wien@zeus.theochem.tuwien.ac.at <https://urldefense.com/v3/__http://www.mail-archive.com/<a href=>/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$ >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$ >>> SEARCH the MAILING-LIST at: >>> wien@zeus.theochem.tuwien.ac.at <https://urldefense.com/v3/__http://www.mail-archive.com/<a href=>/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$ >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$ >> SEARCH the MAILING-LIST at: >> wien@zeus.theochem.tuwien.ac.at <https://urldefense.com/v3/__http://www.mail-archive.com/<a href=>/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$ > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93HGZURYw$ > SEARCH the MAILING-LIST at: wien@zeus.theochem.tuwien.ac.at <https://urldefense.com/v3/__http://www.mail-archive.com/<a href=>/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Bt8fGhp8LhKGRg!HdoNzVpNDA2IMhU08EYBEcSBf7YeeqAHo79JdrKvk9EkNcpqIGhsJvRfNijHvucLQQhlNokYIvO1FvCv_93CpHDqVw$ -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. 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