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.bl...@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.bl...@tuwien.ac.at > >> <mailto: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 > >> <mailto:Wien@zeus.theochem.tuwien.ac.at> > >> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > >> >>>> SEARCH the MAILING-LIST at: > >> >>>> > >> > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > >> >>> > >> >>> > >> >>> _______________________________________________ > >> >>> Wien mailing list > >> >>> Wien@zeus.theochem.tuwien.ac.at > >> <mailto:Wien@zeus.theochem.tuwien.ac.at> > >> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > >> >>> SEARCH the MAILING-LIST at: > >> >>> > >> > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > >> >> > >> >> _______________________________________________ > >> >> Wien mailing list > >> >> Wien@zeus.theochem.tuwien.ac.at > >> <mailto:Wien@zeus.theochem.tuwien.ac.at> > >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > >> >> SEARCH the MAILING-LIST at: > >> >> > >> > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > >> > > >> > _______________________________________________ > >> > Wien mailing list > >> > Wien@zeus.theochem.tuwien.ac.at > >> <mailto:Wien@zeus.theochem.tuwien.ac.at> > >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > >> > SEARCH the MAILING-LIST at: > >> > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > >> > >> -- > >> > -------------------------------------------------------------------------- > >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > >> Phone: +43-1-58801-165300 > >> Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at> > >> WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > >> WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > >> > >> > ------------------------------------------------------------------------- > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> <mailto:Wien@zeus.theochem.tuwien.ac.at> > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > >> SEARCH the MAILING-LIST at: > >> > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > >> > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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