[Wien] ELF

[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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-- 
Kateryna Foyevtsova, PhD

Research Associate
Stewart Blusson Quantum Matter Institute
The University of British Columbia | Vancouver
261C - 2355 East Mall | Vancouver BC | V6T 1Z4 Canada
Phone +1 (604) 822-8545
foyevtsova at phas.ubc.ca

www.sbqmi.ubc.ca
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