Dear Emami Seyyed Abbas,
for spin-polarised systems, you need to run the calculation twice. (Using
x joint -up and x joint -dn etc.) This way, you get permittivity for up
and down separately and have to add them up at the end.
Yours sincerely,
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav
with these band-dependent relaxation times and total conductivity is the
sum.
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Thu, 21 Jan 2016, Gavin Abo wrote:
If you have the calculated rho/tau from BoltzTraP, (rho/tau
In re "missing symmetry operations": does it really matter? I have been
using such .struct files ever since. After init_lapw, I am always getting
an updated file which already contains the symm ops.
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
P
,
the symmetry will most likely not be really there. There's no general
reason why this should be so unless the bands are perfectly symmetric
around Ef.
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Tue, 5 Apr 2016
of
PRB 11, 1315. The agreement is, to my taste, satisfactory but there are
some clear differences too. If you are interested in this, I'd be happy to
comment.
Sincerely,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Wed, 2 Mar 2016, said chibani wrote:
Dear Wien Users ,how to interpret the graphs of the optical properties
( The imaginary part of the complex dielectric and real part
.
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Tue, 26 Apr 2016, Guanxiong Qu wrote:
Dear Sir,I tried to use Optical Conductivity to calculate the anomalous hall
constant. It should be the dc limit of the transverse
ced) tries to
_model_ the same.
In other words, both Hubbard U and DMFT are attempts to capture the effect
of electron correlations which are beyond HF.
Best regards,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On W
Dear ben amara imen,
my amateur opinion is that you should be very careful even when using
calculated optical response for energies beyond 10 eV. Bands higher than
several eV above the Fermi level lie in continuum.
Best regards,
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i
... and by the way, how much different are the results in the two cases?
Best,
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Fri, 24 Mar 2017, Wien2k User wrote:
Dear wien2k users;
I want to estimate Ueff for the Mn
fields).
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Thu, 27 Jul 2017, Fecher, Gerhard wrote:
do you search for something like SKEAF by P.M.C. Rourke found in the software
goodies ?
Ciao
Gerhard
DEEP THOUGHT in D
Interesting, I didn't know that WIEN2k can figure out what "band structure
with B>0" is... I thought there ought to be some Landau quantisation which
is hard to do except for idealised systems. Am I missing something here?
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav
think twice before showing any "band structure with B switched on" as
calculated by WIEN.
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Sat, 15 Jul 2017, Gavin Abo wrote:
I looked at the Landau quantization W
mal cross section of the B=0 Fermi surface
(perpendicular to B). This is described in detail in Chapter 14 of
Ashcroft & Mermin.
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Sun, 16 Jul 2017, Peter Blaha wrote:
.
-orb -so -up
x kram -up
Hope it helps. Ask me (preferably on my private email) if you also want to
check the input files.
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Tue, 4 Jul 2017, shaymlal dayananda wrote
ne of your
calculatations will probably have a strong influence - do you have any
idea about reasonable range of this parameter?
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Mon, 7 Aug 2017, Wien2k User wrote:
thank you for yo
. by ellipsometry.
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Sat, 20 May 2017, Rashid Ahmad wrote:
Dear All,
Is it possible to calculate optical properties of
spin-up and spin-down electrons
After optic, you proceed with joint and kram (see User Guide).
Cheers,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Wed, 4 Oct 2017, lokanath patra wrote:
Dear Wien2K experts,
I am trying to calculate the optical
the calculation without SO and see how big the
difference between sig_xx and sig_yy (for any M direction) is then.
Cheers,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Sun, 26 Nov 2017, Fecher, Gerhard wrote
All right, I see. And what do you need the magnetic field for? Is it
really to induce "orbital effects" or you just need to manipulate magnetic
moments (if your system is magnetic)?
Cheers,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6
Is it really
user@computername:~$ x lapw1 -band -up
what you are running when the error appears? No other switches?
Cheers,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Wed, 2 May 2018, Subhasis Panda wrote
Why not running both at the same time (runsp_lapw -so -orb)? Is there any
problem about it?
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Tue, 20 Mar 2018, Xavier Rocquefelte wrote:
Dear Sylwia
I will give you
In the basic form, run
x optic -c -up
x joint -up
x kram -up
after finishing the self-consistent loop. These are three programs of the
package which need their own input files. Look it up in the UG. To get the
spin down part, use -dn instead of -up
Karel
--- x ---
dr. Karel Vyborny
ng valence
and conduction bands that define semimetals (and indeed, bismuth has
always been the prime example for me). The strong anisotropy in
conductivity may be a concomitant feature, however, it is not necessary.
Cheers,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrov
Try using -so with lapw1, lapw2 (and if needed also with lapwso)
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Fri, 8 Nov 2019, prasad jayasena wrote:
Dear wien2k community
I am using WIEN2k Version 18.2 and am
---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Fri, 14 Feb 2020, David BLUTH wrote:
Dear Wien2k users;
I am a beginner in Wien2k and I would like to know how to calculate the
properties of superconductors. Indeed when we calculate
Orbital-projected DOS? (hole-like and electron-like bands will most
likely stem from different orbitals) Or is it something else that's in
question...
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
web: https
it from the
DC conductivity.
Best regards,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Sat, 16 Jan 2021, karima Physique wrote:
Dear WIEN2k users,for intraband contribution, where can I find the value
of Gamma
a.
Best regards,
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Sat, 16 Jan 2021, Peter Blaha wrote:
Please read the instructions of the exercises (optics of Al) of our last
workshop at www.wien2k.at.
Am 16.01.2021 um
s not
underestimate the band gap is needed to fix this.
The mstar program is of course another (completely different) option.
Best regards,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Mon, 15 Mar 2021, Ramazan KATIRCI w
!)
that some particular GGA+U calculations make sense, try comparing more
physical quantities (optical or photoemission spectra for example) to
anything that is available on the experimental side.
Best regards,
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka
would be appreciated!
Best regards,
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
FeRh
F LATTICE,NONEQUIV.ATOMS: 3 225 Fm-3m
earch is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
On Tue, Dec 6, 2022, 20:12 Karel Vyborny wrote:
Dear Wien2k users,
the following problem occurs only for version 21.1 while the SCF
cycle
converges in 16 step
Thanks for all replies! My suspicion now is that it has to do with my
installation: WIEN2k_21.1, compiled by a somewhat older
ifort version 17.0.4
and I'll continue to investigate. Still, my quick answers, I'm not using
runafm_lapw and no other info in *error (only mixer.error not empty). The
,file=fname2,status='old',form='unformatted',ACTION='READ',err=6003)
In this open statement, remove the "ACTION='READ' argument.
We have some problems in opening non-exisitng unformatted files in
READ-only mode with some ifort versions.
Am 06.12.2022 um 16:12 schrieb Karel Vyborny:
Righ
Dear Pablo,
just noticed... Have you really been looking into lutetium metal? Is that
only for the sake of testing your new wien2k compilation or you had any
deeper interest in it? In fact, I do :)
Kind regards,
Karel
On Tue, 14 Mar 2023, delamora wrote:
Thanks Prof. Marks,
I ran the
r than DFT for Fe3Al there would
be other ways than DFT+U...
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
web: https://spintronics.fzu.cz
http://unix12.fzu.cz/~vybornyk
On Sun, 5 Feb 2023, 晨晨 via Wien wrote:
Dear WIEN2k expe
Hi Doug,
cleaning up my mailbox after holidays... I've found this and I'm not sure
if the issue is settled. Are you now fine with running wien2k
calculations? Maybe I can help with some simple issues.
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha
It's energy per unit cell as defined in case.struct - and yes, ideal
crystal is infinite in size.
Karel Vyborny
On Thu, 29 Feb 2024, Douglas Barlow via Wien wrote:
Could anyone clarify. When WIEN2K gives the "total energy" what does this
refer to?
Energy per mole? Energy per
Dear Gary,
start with lapw1 (don't forget -qtl) and then lapwso.
Kind regards,
Karel
On Fri, 17 May 2024, Gary Amini wrote:
Dear all,
When calculating DOS with SOC, is it correct to do
x lapw2 -so -up -qtl
x lapw2 -so -dn -qtl
x tetra -up -so
x tetra -dn -so
or should we run lapwso
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