ing from WIEN2k, but might be present on your
account/Linux version by default. I'd consider this as a bug of Ubuntu.
So, yes, if one has these lines, one should remove them. (I don't quite
understand the logic why one would like to have such lines ...)
Best regards
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ac.at/index.html
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http
also a new
feature using some "CONSTRAINTs", which allows to search for transition
states or energy barriers of a reaction.
A detailed list of changes can be found at:
http/www.wien2k.at/reg_user/updates
Best regards
Peter Blaha and the WIEN2k team
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d out that the standard mpirun
installation was more stable because the "slurm controller" died too
often leading to many random crashes. Anyway, if your system has what is
called "tight integration of mpi", it might be necessary.
Am 13.04.2021 um 21:47 schrieb leila mo
Am 12.04.2021 um 20:00 schrieb leila mollabashi:
Dear Prof. Peter Blaha and WIEN2k users,
Thank you. Now my .machines file is:
lapw0:e0591:4
1:e0591:4
1:e0591:4
granularity:1
extrafine:1
I have installed WIEN2k in my user in the cluster. When I use this
script “srun --pty /bin/bash
:
ls -als $WIENROOT/lapw0
Does it have execute permission ?
If yes, execute lapw0 explicitly:
x lapw0
and a second time:
lapw0 lapw0.def
Am 11.04.2021 um 13:17 schrieb leila mollabashi:
Dear Prof. Peter Blaha,
Thank you for your guides. You are right. I edited the script and added
“source
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rchive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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or
cp: cannot stat ‘.in.tmp’: No such file or directory
grep: *scf1*: No such file or directory
stop error
Would you please kindly guide me?
Sincerely yours,
Leila Mollabashi
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ut instead do 2 or 3 more
calculations (in steps of 2.5) around the minimum.
If the energies are not smoothly varying, these calculations are also wrong.
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Post: wien2k version; compiler version
Am 27.03.2021 um 15:08 schrieb Peter Blaha:
in.tmp is a temporary file in m
-LIST at:
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Email:
x and y,y (or y,z) individually.
with regards,
On Sat, 27 Mar 2021 at 12:15, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
Basically the steps are correct.
Only for step (4): if min_lapw works well for your case, you may
continue. However, remember that the
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Probably you are using very many k-points.
It could be a "tolerance problem."
Please try the attached subroutine in SRC_spaghetti.
Peter Blaha
Dear Prof. Blaha and wien2k users,
I just encountered a small but strange problem. There are two black
stripes in the background, specifi
ien.ac.at/index.html
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beyond what is feasible even with supercomputers…
But increasing the number of bands may not solve the problem I noticed about the
"forrtl: severe (64): input conversion error, unit 10, file
Cu3SbS4_nb50_k121212.joint" with kram.
Thank you
Best,
Pascal
Le 7 mars 2021 à 20:25, Peter
behaviours?
Thank you for your time and help,
Best regards,
Pascal
Am 07.03.2021 um 12:48 schrieb wien-boun...@zeus.theochem.tuwien.ac.at:
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
Le 27 févr. 2021 à 15:21, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit :
In the individual steps you are missing the most time consuming step:
x hf -p
Thus y
ve.com/wien@zeus.theochem.tuwien.ac.at/index.html
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Have you tried to put these 2 S-1s eigenvalues for E1 and E2 ?
PS: XMCD was contributed by a user. I've never tried XMCD by myself. Did
you try to repeat the results in the published paper ?
Am 01.02.2021 um 15:06 schrieb KRISH:
Prof. Peter Blaha,
I used spin polarized + spin-
Your posting was too big ! Limit the size in future.
Please calculate and plot also the dn spin with lapw2.
The qtl progrem couples the spins according to f5/2 f7/2,
but lapw2 projects out only one spin.
Weitergeleitete Nachricht
Von: reyhaneh ebrahimi
Datum: 30.01.2021, 2
gards,
KRISH
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be affected
as well.
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lead to a successful exit from the loop.
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;
Le 24 janv. 2021 à 17:07, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit :
Maybe you made some errors when describing your procedure but in step
2) you do NOT have -redklist
but in run_bandplothf you have -redklist ?
This is not ok.
Am 24.01.2021 um 00:32 sc
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W
24:56 UTC+1, Peter Blaha
a écrit :
For hybrid-DFT calculations you cannot run a plain x kgen
Since you never tell us everything you did (did you run lapw1 and hf
after running kgen ??), it is not so clear how to solve your problem.
In principle you should have saved the calculation b
at:
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before DOS. There is no
error and problem in Bandstructure.
In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in
DOS calculation for denser k-mesh.
How can I solve this problem?
What are UG suggestions? and page number?
Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>>
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P.Blaha
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eveloping Substitutes”
Critical Materials Institute
On 12/14/20, 6:14 AM, "Wien on behalf of Peter Blaha"
wrote:
You can call it a bug or a "feature", because we usually try to avoid
that something stupid can appear (huge output file) if a user specifies
u
in low
symmetry structures this is reached earlier.
I changed it such that it is not jumping out of the loop, but will
continue to print.
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Sorry, your mail is too large for the mailing list. You have to send
your graphics directly to Oleg or other people upon request or put it on
some webserver for download.
ailing list
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m 17.11.2020 um 20:14 schrieb Wanderson Lobato Ferreira:
Hello Dr. Fabien Tran and Dr. Peter Blaha. Greetings from hyperfine
interactions laboratory
(https://www.researchgate.net/lab/Artur-Wilson-Carbonari-Lab
<https://www.researchgate.net/lab/Artur-Wilson-Carbonari-Lab>) at
Brazil. Our gr
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No, libxc-5.0.0 is not supported. Search the mailing list !
Here was this question from Gavin Abo and the solution:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030838.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030839.html
The previous version (libxc-4.3.4) w
unning in single mode"
On 10/20/2020 12:24 PM, Christian Søndergaard Pedersen wrote:
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4 schrieb abderrazek khireddine:
Yes, I've used TEMP again, same problem.
-- Forwarded message -
من: *Peter Blaha* <mailto:pbl...@theochem.tuwien.ac.at>>
Date: الجمعة، 23 أكتوبر، 2020 17:45
Subject: Re: Fermi level!
To: abderrazek khireddine mailto:aalar...@gmail.c
ore recent mixer.
It is simply a problem of manpower ! In any case, if somebody volunteers
to update some parts I'd appreciate if he sends me his improved version.
Best regards
Peter Blaha
Am 19.10.2020 um 22:15 schrieb Marcus Ekholm:
Dear all,
Are there any plans of merging WIENncm with t
gt;
I wanted to reproduce the data from a research paper and the authors
have followed the path that I have mentioned in my previous post and
sent you a plot for the same.
Attached is the ps file.
On Sat, Oct 17, 2020 at 9:59 PM Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
ct 16, 2020 at 10:39 PM Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
You put all your k-points into case.klist_band (or let xcrysden do it
for you.
The you run the bandstructure task in w2web or from the command line:
x lapw1 -band
x spaghetti (it create
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llize
the lapw1/lapw2 cycles? Assuming the compilations of lapw0/1/2_mpi
proceeded without errors, which seems to be the case.
Best regards
Christian
--------
*Fra:* Wien på vegne af Peter
Blaha
*Sendt:* 13. oktober 2020 07:43:16
*
s
also in your klist.
Is there any tentative date for the new release of the Wien2k version?
No.
Thank you
Fatima
On Wed, Oct 14, 2020 at 7:03 PM Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
Actually, for a 2D system one should NEVER use TETRA, but always
ien.ac.at/index.html
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Weitergeleitete Nachricht
Betreff:Postdoc ad mailing list
Datum: Mon, 12 Oct 2020 09:58:21 -0700
Von:Antia S. Botana
An: Peter Blaha
Postdoctoral position in Theoretical Condensed Matter Physics.
The Department of Physics at Arizona State University
Christian
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Thank you very much for your report.
Next version will include these changes.
Best regards
Peter Blaha
On 10/6/20 1:24 AM, Niraj Aryal wrote:
Dear all,
Thank you all for your suggestions and for guiding me to the right
directions.
I was able to solve the problem of segmentation fault in
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-0.78 0.0010 CONT 1
10.30 0. CONT 1
...
(Repeat the 2 changes (3 --> 2; and deleting one line for all atoms)
Regards
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Peter BLAHA, Inst.f. Materi
out runsp_c_lapw at all, maybe there
is a difference.
Sincerely yours,
Mikhail Nestoklon
Вторник, 29 сентября 2020, 13:05 +03:00 от Peter Blaha
:
You miss the physics of spin-orbit interaction.
Spin-orbit MIXES spin-up and dn (spin is no longer a good
quantumnumber).
T
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Peter BLAHA, Inst.f. Materials Che
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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P
there any way to solve/overcome the problem?
Thanks
Best regards
S. Blanco-Canosa
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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ly clarify the doubt.
Thanks in advance.
Regards,
Viswa.
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Peter BLAHA, Inst.f. Material
Hi,
As I mentioned before, I think you have to use the nmr package can
calculate the orbital part of the NMR shift tensor.
This contribution is a full 3x3 tensor and you can get the anisotropy.
Regards
Am 11.09.2020 um 07:58 schrieb 林敏:
Dear Dr. Peter Blaha,
Thanks for your kind response
c.at/index.html
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
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On Wed, Sep 9, 2020, 06:48 Lyudmila Dobysheva <mailto:lyuk...@mail.ru>>
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