[CAUTION: Non-UBC Email]
Dear Prof. Blaha
Thank you for your valuable answer to my Email.
I put my ELF graph, your ELF results, and Jiawang and Olivier' graph
for SnSe on one page to have a better comparison, see
"https://www.mediafire.com/file/kyfi46ppx6mhtnx/SnSe-final.jpg/file";.
I also specified the plane which I did my ELF calculation on it.
Therefore, as you mentioned in your Email, the existing differences
between my graph, your graph, and Jiawang and Olivier' graph would be
due to the choice of different planes in these works.
Sincerely yours
Reyhaneh Ebrahimi
On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha <peter.bl...@tuwien.ac.at>
wrote:
Sorry: the links should be: SnSe, not SnGe
http://www.wien2k.at/Depository/SnSe-f.png
http://www.wien2k.at/Depository/SnSe-g.jpg
http://www.wien2k.at/Depository/SnSe-t.png
Am 04.11.2022 um 15:27 schrieb Peter Blaha:
Your picture for SnSe is probably in a different plane as compared
to
the 4 pictures in the paper.
I produced 2 elf pictures, which resembles the planes in Fig. 6f
and 6g.
They look as expected. In the interstital identical (see eg. the 2
different blue features in 6f), but inside the spheres quite
different
because of the pseudopotentials.
I guess it is a general feature that inside spheres (and for
heavier
atoms) the PP ELF is nonsense.
You can download them at:
http://www.wien2k.at/Depository/SnGe-f.png
http://www.wien2k.at/Depository/SnGe-g.jpg
http://www.wien2k.at/Depository/SnGe-t.png
Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:
Dear Prof. Blaha
I apologize. Let me make my previous Email a little more
complete. As
you mentioned in your Email, for SnS the sources of differences
between the results of ELF using WIEN2k code and VASP code is due
to
the difference between all-electron and pseudopotentials
calculations
in these two codes. However, I am still not sure that the
differences
between my results for the ELF of SnSe and Jiawang and Olivier's
paper
are normal or not. I would be glad if you let me know your
opinion
about this subject.
Sincerely yours
Reyhaneh Ebrahimi
On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha
<peter.bl...@tuwien.ac.at
<mailto: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. Unless I am missing
something or
doing >something wrong.
Thank you,
Kateryna
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
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Email: peter.bl...@tuwien.ac.at
<mailto:peter.bl...@tuwien.ac.at>
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![https://www.mediafire.com/file/kyfi46ppx6mhtnx/SnSe-final.jpg/file"](https://www.mediafire.com/file/kyfi46ppx6mhtnx/SnSe-final.jpg/file"){kind=link}
