Dear wien2k community,
I've noticed that the total potential in case.vtotal has small
discontinuities at the muffin tin spheres' boundaries. Why is this
happening and can this be fixed?
Thank you,
Kateryna Foyevtsova
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Dear Sikander,
maybe this experience of mine can be helpful. I also once had similar
problems calculating the bandstructure of a big system (the size WAS the
problem since the code worked well for average size systems). It turned
out to be a compiler issue: the problem was gone when GotoBlas libra
would stop immediately since these are
nominally zero.
Please, advise me on how to do optimization for atom 1 in this case.
Thanks,
Kateryna Foyevtsova
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0.0
> 0.00000 total forces
> :FGL003: 3.ATOM 0.0 0.0
> 0.0 total forces
> :FGL004: 4.ATOM 0.0 0.0
> 41.603856263 total forces
> :FGL005: 5.ATOM -30.465539468 -
000 0.00
>> > 0.00 total forces
>> > :FOR003: 3.ATOM 0.00 0.00 0.00
>> > 0.00 total forces
>> > :FOR004: 4.ATOM 54.932586 0.00 0.00
>> > 41.603856 total forces
>> > :FOR
Dear Peter,
with your recipe the problem is indeed fixed.
It turns out after all that my in2 was wrong as a result of producing and
running a series of struct files with varying degree of BiO6-octahedra
tilting. I performed initialization for a structure with no tilting and
then ran scf for a seq
k you,
Kateryna Foyevtsova
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Dear wien2k community,
is it possible to do a calculation for an element with the atomic number
greater than 100? I am getting an error when the struct file is read.
Thank you,
Kateryna Foyevtsova
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Dear wien2k community,
is there a way to use files from a converged non-magnetic calculation in
a new spin-polarized calculation (but with no spin-polarization, of
course)?
I tried the following:
1) run_lapw
2) cp case.vector case.vectorup(dn)
cp case.energy case.energyup(dn)
cp case.v
Thanks, it's working now! case.scfm and other files do look like
spin-polarized.
But is it normal that there is a small jump in energy:
:ENE : ** TOTAL ENERGY IN Ry = -386334.44392673
:ENE : ** TOTAL ENERGY IN Ry = -386334.44396356
:ENE : ** TOTAL ENERGY IN
Dear wien2k community,
I am getting an
":WARN : ERROR in reading files, restarted"
in case.scf and case.scfm, while the scf cycle itself is not interrupted
and all .error files are empty. The convergence, however, is extremely
slow.
I've noticed that this happens when I have La atoms in th
Albert Szent-Gyorgi
www.numis.northwestern.edu [1]
On Wed, Jan 2, 2019, 15:46 foyevtsova
Dear wien2k community,
I am getting an
":WARN : ERROR in reading files, restarted"
in case.scf and case.scfm, while the scf cycle itself is not
interrupted
and all .error files are empty. The convergen
will have some
non-zero orbital potential matrices, because for these atoms the code is
going to use F(2) taken over from atom 2.
Thank you,
Kateryna
--
Kateryna Foyevtsova
Research Associate
Stewart Blusson Quantum Matter Institute
The University of British Columbia | Vancouver
261C - 2355 East
a lot!
Best regards,
Kateryna Foyevtsova
Dear Wien2k developers,
v12 of Wien2k has a "severe bug fix for LDA+U calculations with complex
vorb potential" in SRC_lapwso: init.f.
How severe was that bug and in which cases did it show up? What is meant
by "complex vorb potential"?
Best regards,
Kateryna Foyevtsova
P
Hi,
according to the wien2k web page
http://www.wien2k.at/reg_user/limitations/
calculation of forces with spin-orbit is not yet implemented.
On 07/08/12 16:05, Alexey Korshunov wrote:
> Prof. Blaha and wien users.
>
> I am running wien version 11.1 on a intel core i7 machine with
Dear Gavin,
I am also getting this message
ERROR: negative position in rstruc. Please report
for the structure I append below.
Could you give a hint what is the problem and what should I fix to get
rid of it? I am using version 12.1.
Thanks!
Kateryna Foyevtsova
blebleble
CXZ LATTICE
__
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
> zeus.theochem.tuwien.ac.at]" im Auftrag von "Kateryna Foyevtsova
> [foyevtsova at th.physik.uni-frankfurt.de]
> Gesendet: Freitag, 10. August 2012 10:33
> An: A Mailing list for WIEN2
My personal favourite way of plotting 3D electron isosurfaces is
1) to use the xcrysden interface to calculate the electron density with
lapw5
2) to save the result as an xsf file in xcrysden
3) to open the xsf file by VESTA and produce a nice figure there (I find
that VESTA offers more freedom
No gap with high U reminds me the situation that I've observed in an
oxide with orbital degeneracy. Eventually, I had to lower the unit cell
symmetry to allow for some orbital order which also opened a gap at U
value adequate for that system.
So, maybe, that is the problem in your case too.
What
Dear Wien2k experts,
should one use Ueff=U-J, J=0 also in the 'around mean field' DC
correction scheme (option 0 in case.inorb)?
Thanks!
Kateryna Foyevtsova
cartesian coordinate system, they would
be parallel to 0.577350, 0.816497, 0, but they are not.
2) Why for the first iteration MMI005 is not even roughly equal to
SPI005 + ORB005?
Thank you very much!
Kateryna Foyevtsova
P.S. When I perform relativistic calculations starting with a
preconverged
links below for more information:
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015296.html
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-April/010820.html
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-January/004399.html
>
> On 6/28
Dear Gavin,
that's the point: sqrt(x**2 + y**2 + z**2) works! I indeed get 1.075
when I insert my x, y and z into this equation!
em.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<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
<http://www.mail-archive.com/wien@zeus
ng >something wrong.
Thank you,
Kateryna
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Ka
s 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
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
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