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
foyevts...@phas.ubc.ca
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