Dear all Wien2k users,
I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2
compound to plot the density of states of f5/2 and f7/2 electrons in the 4f
orbital of Gd ions in this compound. I considered spin-polarization and
spin-orbit coupling and executed my calculation using
Dear all Wien2k users,
I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2
compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd
ions in this compound. I considered spin-polarization and spin-orbit
coupling in my calculation and executed my calculation
est with you,
> > is that you have never actually known what the question is."
> >
> >
> > Dr. Gerhard H. Fecher
> > Institut of Physics
> > Johannes Gutenberg - University
> > 55099 Mainz
> > ___
the relevant wf for the 3d
> bands. But plot is
>
> PS: The real part of the wf is NOT the radial wf (which makes no sense
> in a solid), but i) multiplied with the corresponding Y_lm and ii) a
> linear combination of all our radial basis functions and iii) in most
> cases a l
output-files.zip/file;.
However, after execute the " x lapw7" I have the following error:
ERROR: UNKNOWN POST-PROCESSING TOOL
0.056u 0.153s 0:00.30 66.6% 0+0k 2072+32io 12pf+0w
Would you please help me to solve this error, too?
Sincerely yours,
Reyhaneh Ebrahimi
On Wed, Aug 16, 2023 a
Dear WIEN2k users;
Would you please let me know why for an antiferromagnetic system, as stated
in “
https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html”,
we compare MMI00X with the experimental data? Although we know that MMINIT
is always zero for an antiferromagnetic
dress.
Sincerely yours,
Reyhaneh Ebrahimi
On Fri, Jun 24, 2022 at 11:45 PM reyhaneh ebrahimi <
reyhanehebrahim...@gmail.com> wrote:
> Dear WIEN2k users;
>
> Would you please let me know why for an antiferromagnetic system, as
> stated in “
> https://www.mailarchive.com/wien@
there is a difference
between the MMTOT using WIEN2k code and the result of AIM method. As
can be seen,
this difference is about 0.4 which is mainly caused by the interstitial
magnetic moment in WIEN2k code.
Sincerely yours,
Reyhaneh Ebrahimi
On Fri, Jun 24, 2022 at 11:45 PM reyhaneh ebrahimi
7528.html>”,
It seems that using CRITIC2 code we can calculate the ELF after PBE-GGA+U
calculations. Is it correct? If Yes, would you please, guide me how can I
calculate the ELF after PBE-GGA+U calculations in WIEN2k code using critic2
code?
Thank you very much,
Sincerely y
.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>”,
it seems that WIEN2k code can not calculate the ELF for PBE-GGA+U
calculations.
Sincerely yours,
Reyhaneh Ebrahimi
On Sat, Oct 22, 2022 at 12:33 AM Peter Blaha
wrote:
> In principle there are 2 ways how to calculate ELF.
>
> The "old" wa
tps://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”,
should we also select 38 in “case.in0” and replace “NR2V” with “R2V” for
our ELF calculations?
Sincerely yours,
Reyhaneh Ebrahimi
On Fri, Oct 21, 2022 at 8:08 AM Peter Blaha
wrote:
> The ELF is in case.rho. Same format as a density plot wit
.
However, to solve this, I suggest you at first check your input files
carefully and then change your volume% (or add other volumes% to your
current volumes%) that you select for your current elastic calculations.
The best,
Reyhaneh Ebrahimi
On Thu, Sep 8, 2022 at 8:33 AM AJAY SINGH VERMA
wrote
quot; 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
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
/file;.
Sincerely yours,
Reyhaneh Ebrahimi
On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha 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
&g
d of the default format of Gmail, i.e., "Html"
format.
Sincerely yours,
Reyhaneh Ebrahimi
On Wed, Nov 9, 2022 at 11:13 AM reyhaneh ebrahimi
wrote:
>
> Dear all
> I sent an Email to the mailing list yesterday. My Email had 221 words
> with1355 characters using the "WordCount
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
elp me to know the source of these
differences?
Sincerely yours
Reyhaneh Ebrahimi
On Thu, Nov 3, 2022 at 2:34 PM wrote:
> Hello,
>
> Before the bug fix, create_elf_lapw and create_rho.f were producing a
> wrong ELF function in the non-spin-polarized case. However, with the bug
> fix
list calculates the characters
of our Email. Would you, please, help me to understand this issue?
Thank you very much,
Sincerely yours,
Reyhaneh Ebrahimi
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plot the radial part of the wave
function?
thank you very much
Sincerely yours,
Reyhaneh Ebrahimi
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