[Wien] ELF

[Peter Blaha]

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
>>
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> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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