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
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
_______________________________________________
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
_______________________________________________
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
_______________________________________________
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
