Fabien, Thanks for the clarification. I look forward to the new fix.
Best regards, Jianxin On 11/3/22, 3:34 PM, "Wien on behalf of fabien.t...@vasp.at" <wien-boun...@zeus.theochem.tuwien.ac.at on behalf of fabien.t...@vasp.at> wrote: Hello, Before the bug fix, create_elf_lapw and create_rho.f were producing a wrong ELF function in the non-spin-polarized case. However, with the bug fix sent previously this is now in the spin-polarized case that ELF is wrong. We will fix the problem for both cases and probably send the corrections in the mailing list. On 03.11.2022 21:53, Zhu, Jianxin via Wien wrote: > 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. 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