[Wien] ELF
reyhaneh ebrahimi
reyhanehebrahimi52 at gmail.com
Wed Nov 30 16:56:12 CET 2022
Dear Prof. Peter Blaha
Thank you very much for your valuable answer to me.
What kind of change do you expect ? You already have ELF=1 in the
Ce-4f region.>> I expected that the ELF of Ce atoms changes before and
after using the Hubbard parameter as the density of states of these
correlated elements, i.e., as we know the locations of the valence or
conduction of 4f DOSs of this atom with respect to the Fermi level
depends on the value of Ueff . But when I compared the ELF of CeIn3
before and after using Ueff , I did not see the effect of Ueff on the
ELF as the DOSs of this atom.
If at all, the change should be on the Ce atom. So make a detailed
plot of ELF around a Ce atom and not a plot with so many atoms in the
plane. >> Thank you for your very good suggestion. I need to calculate
the ELF of Ce atoms in the CeIn3 compound, not the individual Ce
atoms. Therefore, I calculate the ELF of CeIn3 and then cut the ELF
around Ce atom in my ELF graph manually. But unfortunately, it did not
affect my results. Would you please help me how I can calculate the
ELF only around one atom in my compound from the beginning of my
calculations? Which files do I need to change to this end?
Also adjust the scale (finer scale only around one). Maybe you can
then see some difference.>> I changed my scale but unfortunately it
did not affect my results too much, please see my results for up
states of CeIn3 in the
“https://www.mediafire.com/file/kecblkdhzsj8orj/myfiles.zip/file” with
the name "CeIn3-ECD-ELF".
Eventually, you may need to plot the difference between the 2
calculations.>> I tried to plot the difference between the 2
calculations. But we need two files, i.e., "case.output5" and
"case.rho" to plot the ELF using XCRYSDEN and "case.output5" contains
many numbers and text that are different in different calculations.
Therefore, I could not subtract only the "case.rho" from two different
calculations to calculate and plot the difference between ELF of them.
I attached my "case.output5" and "case.rho" files in “ELF” folder in
the “https://www.mediafire.com/file/kecblkdhzsj8orj/myfiles.zip/file”.
As can be seen, the "case.output5" in PBE-GGA is different from that
of PBE-GGA+U for up states. Would you please help me what I should do
to have only one "case.output5" and "case.rho" to plot the differences
between the two calculations? Which files should I change to this end?
PS: I'd calculate a difference electron density (PBE+U - PBE). A
detailed density analysis is often much more useful than ELF.>> I do
your valuable suggestion but I have the same problem with plotting the
difference between electron density as with plotting the difference in
ELF using two different methods. In other words, we also need two
files, i.e., "case.output5" and "case.rho" to plot the electron charge
density using XCRYSDEN and "case.output5" contains many numbers and
text that are different in different calculations. Therefore, I could
not subtract only the "case.rho" from two different calculations to
calculate and plot the difference between the electron charge density
of them. I attached my "case.output5" and "case.rho" files in “ECD”
folder in the “https://www.mediafire.com/file/kecblkdhzsj8orj/myfiles.zip/file”.
As can be seen, the "case.output5" in PBE-GGA is different from that
of PBE-GGA+U for up states. Would you please help me with what I
should do to have only one "case.output5" and "case.rho" to plot the
differences between the two calculations? Which files should I change
to this end?
Sincerely yours,
Reyhaneh Ebrahimi
On Wed, Nov 9, 2022 at 9:11 AM Peter Blaha <peter.blaha at tuwien.ac.at> wrote:
>
> What kind of change do you expect ? You already have ELF=1 in the Ce-4f
> region.
>
> If at all, the change should be on the Ce atom. So make a detailed plot
> of ELF around a Ce atom and not a plot with so many atoms in the plane.
> Also adjust the scale (finer scale only around one). Maybe you can then
> see some difference.
> Eventually, you may need to plot the difference between the 2 calculations.
>
> PS: I'd calculate a difference electron density (PBE+U - PBE). A
> detailed density analysis is often much more useful than ELF.
>
> Am 09.11.2022 um 08:36 schrieb reyhaneh ebrahimi:
> > Dear all
> >
> > In the next step of my calculations, I would like to compare the results
> > of ELF using PBE-GGA and PBE-GGA+U (U_eff =0.404 Ryd for Ce atoms) for
> > the antiferromagnetic CeIn3. I put the details and problems of my
> > calculations in the
> > "https://www.mediafire.com/file/89nbwgq2og3xgdf/ELF.pdf/file
> > <https://www.mediafire.com/file/89nbwgq2og3xgdf/ELF.pdf/file>".
> >
> > Sincerely yours,
> >
> > Reyhaneh Ebrahimi
> >
> >
> > On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha <peter.blaha at tuwien.ac.at
> > <mailto:peter.blaha at 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-f.png>
> > http://www.wien2k.at/Depository/SnSe-g.jpg
> > <http://www.wien2k.at/Depository/SnSe-g.jpg>
> > http://www.wien2k.at/Depository/SnSe-t.png
> > <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-f.png>
> > > http://www.wien2k.at/Depository/SnGe-g.jpg
> > <http://www.wien2k.at/Depository/SnGe-g.jpg>
> > > http://www.wien2k.at/Depository/SnGe-t.png
> > <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.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
> > >> <mailto:peter.blaha at tuwien.ac.at
> > <mailto:peter.blaha at 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
> > Vienna
> > >> Phone: +43-1-58801-165300
> > >> Email: peter.blaha at tuwien.ac.at
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