terstitial, 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 w
aid 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 crea
ething wrong.
Thank you,
Kateryna
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as 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
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
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
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
at
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Kateryna Foyevtsova
[foyevtsova at th.physik.uni-frankfurt.de]
Gesendet: Freitag, 10. August 2012 10:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ERROR: negative position
Dear Gavin,
I am also getting this message
ERROR: negative
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 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.S. For a monoclinic
a lot!
Best regards,
Kateryna Foyevtsova
://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-January/004399.html
On 6/28/2012 9:18 AM, Kateryna Foyevtsova wrote:
Dear Wien2k developers,
I use wien2k version 11.1 to run spin-polarized GGA+U calculations with
SO coupling for a molibdenum oxide.
The symmetry of the system is the following
blebleble
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!
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
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