Can you share your calculation with me (e.g. Dropbox link)? I'm aware of
an issue (fixed in developers version) that could apply here.
Cheers,
Kevin
On Wed, Apr 15, 2015 at 12:42 AM, Atsushi Yamaguchi
yatsu...@eels.kuicr.kyoto-u.ac.jp wrote:
I have a question about setting DETECTOR
The small bump you are seeing in your L23 calculation is indeed NOT the L1
spectrum. You must calculate that separately. Each calculation of telnes
calculates only excitations from the specified core state.
There is no automated way. It seems easy enough to just calculate twice and add
the
Telnes
On Mar 5, 2015, at 5:08 PM, tscchung tscch...@mail.ecc.u-tokyo.ac.jp wrote:
Dear all
In wien2k the XAS is calculated based on dipole approximation, does anybody
know whether somebody implements the quadrupole transition using this code?
thank you for your attention
sc
of a Zn atom in ZnS are 9670
and 1043 eV, respectively.
Can one expect the magic angle for K- and L-edge belonged to a Zn atom to
be the same?
--
*From:* Kevin Jorissen kevinjorissen...@gmail.com
*To:* A Mailing list for WIEN2k users wien
It's a function of the energy loss. If the L and K edge belong to
different elements and are at approximately the same energy loss, then they
will have approximately the same magic angle.
On Tue, Dec 16, 2014 at 12:00 PM, Hajar Nejati hajar.nejatip...@yahoo.com
wrote:
Thank you dear Ciao
...@zeus.theochem.tuwien.ac.at [mailto:
wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Kevin Jorissen
*Sent:* Friday, December 05, 2014 6:17 AM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] about EELS
Hi Qingping,
looks like you have it mostly figured out already:
1
] *On Behalf Of *Kevin Jorissen
*Sent:* Monday, December 08, 2014 9:44 AM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] about EELS
Hi Qingping,
the unbroadened eels is in the case.elnes file. The broadening is done in
a separate step, by the program broadening. You can call
Hi Qingping,
looks like you have it mostly figured out already:
1/ These are all the same.
2/ That's correct. You'll find an estimate of the onset energy itself in
case.outputelnes (or in case.outputc), but you often have to shift them a
bit to align with the experiment anyway. Chemical shifts
Hello Sikander,
The dos (tetra) program looks at all the eigenvalues that were produced by
the lapw1 program that is a part of the SCF cycle. It calculates the DOS
by interpolating and summing those eigenvalues over k-points.
Most likely you need to
* change the upper energy limit for
Hi Sikander,
most likely you made an error in the input. Unfortunately it is impossible
to say with only this information (unless I'm mistaken).
Have you successfully completed some simpler tutorials and calculations
with WIEN2k?
Cheers,
Kevin
On Fri, Nov 21, 2014 at 3:02 PM, sikandar azam
1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now.
2. Spend a few hours reading the users guide and do the TiC example in the
back of the users guide.
3. Keep an eye out for the next WIEN2k workshop -- a great way to learn
all about WIEN2k from the experts.
We'll be
What's for desert? :p
On Oct 23, 2014, at 11:20 AM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
As mentioned before, we will have a Lunchseminar on Tue, 28th Oct. 12:30
Nils Dalvig will tell us about his results of his 2 month stay with us.
In addition we will have a farewell /
the
input files there?
I tested your struct file on my computer and the SCF calculation converges
without errors.
Cheers,
Kevin Jorissen
On Wed, Oct 15, 2014 at 1:55 PM, Zahia Aboub abo...@yahoo.com wrote:
I use calcul simple for propreté structural at Ni doped SrTiO3,
I used the structure
Hi Hajar,
I've never tried this system, but a quick comment on very troublesome cases:
* Make sure to have the recent wien2k version as the mixer gets better with
every release.
* You can try to first converge the supercell in the ground state (without
core hole), converge SCF, then add the core
You should post
- your input structure
- the exact input you gave after typing x supercell
- the output structure
(1*1*1 means you're just replicating your original structure ... possibly
converting the lattice type -- right?)
Cheers,
Kevin
On Tue, Sep 23, 2014 at 1:39 PM, kalsoom Khan
Hi Martin,
thanks, that's reassuring that there shouldn't be a problem with the
__APPLE__ statements. It's indeed possible that the NaN's are a harmless
unitialized field that will be initialized at the proper time -- I don't
know. Jianxin Zhu reported that issue and I merely passed it on. I
Dear Chikashi,
from your question I guess that you do not know the theory behind BSE and
WIEN2k, so I will give some background information:
Bethe-Salpeter is a whole different game: it is a completely different
theory than Density Functional Theory (DFT). BSE solves an explicit
many-body
with code that is
changing.
On Sun, Aug 31, 2014 at 6:30 PM, Kevin Jorissen
kevinjorissen...@gmail.com wrote:
Thanks, Martin, for sharing some advanced ideas.
I spent a few minutes trying to find out more, throwing a diagnostic
compile line at the problem :
-gen-interfaces -warn interfaces
Dear all,
Jianxin Zhu and I have done a little work on a problem he discovered
running WIEN2k v. 13 on Mac OS X for a medium size calculation (matrix size
~3800; 40 ineq atoms).
ISSUE:
In this calculation, the mixer program crashes with a runtime error (it
prints Illegal Instruction on my
Thanks, Martin, for sharing some advanced ideas.
I spent a few minutes trying to find out more, throwing a diagnostic
compile line at the problem :
-gen-interfaces -warn interfaces -fp-stack-check -g -traceback -check
arg_temp_created -check bounds
trying to catch anything potentially
And if you are a matlab/octave user, I believe there is an octave program
that can be used as an alternative, and that is more robust. (on wien2k
website)
Cheers
Kevin
On Thu, Aug 28, 2014 at 8:34 AM, delamora delam...@unam.mx wrote:
You could also try rotating the cell to have a
mistake in your input?
On Thu, Aug 28, 2014 at 5:28 PM, Hemza Kouarta hemzakouarta@gmail.com
wrote:
Hi,
i use HF function on the 3d metal (Fe) intercalated in NbSe2 ,my
calculation is fine and converged,but when i do :
x lapw2 -up -so -eece -qtlto calculate dos ,they give me this
?
Cheers,
Kevin Jorissen
On Mon, Aug 25, 2014 at 6:20 AM, Hajar Nejati hajar.nejatip...@yahoo.com
wrote:
Dear wien2k users and developers
I want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO. For
calculating the ELNES of bulk without core-hole approximation, I have no
problem
in the unit-cell.
Can you cheak my input files and help what is wrong?
Thank you for your help
__
From: Kevin Jorissen kevinjorissen...@gmail.com
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent
(Note that something already goes wrong with the line @: Expression
Syntax. which you didn't highlight)
On Tue, Aug 26, 2014 at 7:03 AM, hüsnü kara husnukar...@gmail.com wrote:
Dear Wien Users,
I have a problem in my initso_lapw procedure for spin polarized
calculation. Could you tell me
!
Cheers
Kevin Jorissen
On Sun, Aug 24, 2014 at 10:47 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
If this is true, you should not be able to do any optimizations (not just
limited
to a few mRy/bohr).
Anyway, for the moment:
grep inM *_lapw
grep inM SRC_*/*.f
(and also in w2web
these are
input files. The files marked as unknown are either output files or optional
input files: it means they don't necessarily have to exist before the program
starts.
It's just WIEN2k's way of managing I/o. As long as the nn.error is empty after
nn runs, all is good.
Cheers
Kevin
Hi Martin,
thanks for your comments.
* You're right: fixing only the initialization bug (2 lines of code) is
good enough. Just tested running with only that single change: It makes
the test finish successfully. Good thinking.
[I made the other code changes first while looking for the source
are some pointers/suggestions.
Am 2014-08-08 um 07:47 schrieb Kevin Jorissen:
When I do so, the configuration stage passes without problems; I can enter
my login/password; I am then forwarded to (e.g.)
localhost:7890/session/change.cgi but this page does not display - I only
see Error
by it.
cheers,
Kevin Jorissen
2011/12/6 Y.Shinoda shinoda at eels.kuicr.kyoto-u.ac.jp
Dear Dr. Che R. Seabourne
Hello.
I contacted Prof. Kevin Jorissen, who is the main developer of TELNES,
with Prof. Peter Blaha's help.
The Euler angles (0,0,0) of Orientation Sensitive means that the
electron
Hi,
I've finally had a chance to look at this - sorry for the wait.
The problem is that you used only 1 k-point. The density-of-states routine
in the telnes program needs more than 1 k-point in order to work properly.
I should make it give a warning in such cases.
In any case, for this
Hi ovidiu
Can you please send your calculation to my private e-mail? I'll take a look.
(just zip it up and put in a Dropbox link or so. Or, to send over email, do
clean_lapw followed by rm *.out* then zip it up, to make it sufficiently small.)
The warnings you see can often be ignored, but
Thanks for mentioning this. I don't think it breaks the line (causing
the problem) on my system and compiler, but I'll change it so it works
for everybody.
cheers,
Kevin Jorissen
University of Washington
Seattle, WA, USA
2011/9/22 ZhenChen zchen at blem.ac.cn:
Dear all wien users,
A?small
sophisticated insight here?
cheers,
Kevin Jorissen
University of Washington
It would be very easy to modify XSPEC or TELNES to produce the
quantity you want.
cheers,
Kevin
2011/5/6 Huolin Xin hx35 at cornell.edu:
Hi Robert,
I am interested in this code as well.
On Fri, May 6, 2011 at 8:42 AM, Robert Laskowski
rolask at theochem.tuwien.ac.at wrote:
Hi,
I have
35 matches
Mail list logo
