;, leading to the problem.
The attached spag.f.gz should be copied into SRC_spaghetti, unzipped
and recompiled using "make".
Best regards
Peter Blaha
Am 22.07.2024 um 18:11 schrieb pluto via Wien:
Dear All,
The issue with Ylm(3,3) plotting can be traced to the PS file generated
by sp
@zeus.theochem.tuwien.ac.at/index.html
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be further
reduced depending on what calculations are to be carried out. But at least for
the TiC tutorial SCF, 4096 is enough to restrict the static memory below the
Apple hard limit.
Best regards
Yichen
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Best regards,
Yichen
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Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2
in the
CASE directory? Should this .machines file contain a list_of_all_nodes
times the tasks_per_node? For N=4 and tasks_per_node=8 this should be 32
lines, 8 lines per each node (like the localhost lines when running on
desktop machine).
Best,
Lukasz
On 2024-06-17 20:57, Peter Blaha wrote:
Below
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Of Peter Blaha
Sent: Tuesday, June 11, 2024 1:31 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Re if : Expression Syntax. New installation in
supercomputer. Need help.
Seems the problem is in lapw2.
You can see the NaN in clmval (interesting regular pattern of NaNs ?
never seen before
ndi_ub_edu/EaQibL3Dxi1Dl48Yhdrp3tcBFACeG4FLZV5o8zZK-kMhAw?e=TrqziQ
clmval
https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EUqIjDxthkRGpYY9a2q0ry4BFwsDmYvrGw_P7FoC9Ap4yg?e=7HRqBY
With warm regards,
Pranjal
-Original Message-
From: Wien On Behalf Of Peter Blaha
Sent: Tuesday, June 11, 2024 12:36 P
: Iteration1 occurs more than once in this scf file!!!
Dont know how to rectify this.
ZnO.lcore file is empty
On Tue, 11 Jun 2024 at 13:34, Peter Blaha wrote:
Hi,
Please use the RMTs (or stay close to them) which setrmt recommends.
Your O sphere is very small and unless
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Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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e. SCRATCH=./).
This will not span 4 lapw1 jobs with 650 k-points each, but decomposes
the k-list further, so that each lapw1 run calculates less k-points (use
testpara to check, but note that there will still be max 4 jobs run at
the same time). This way, the memory increase can be limited.
Best regards
Peter Bl
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Phon
Yes, I can confirm this fix.
(I could not reproduce the problem, because I already had applied this
fix in my sources. This was done during the busy workshop,and I forgot
to document it).
Thanks for the solution.
Peter Blaha
Am 28.05.2024 um 07:27 schrieb Gavin Abo:
I think I found
!
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me (of
> course, there might be something I am missing).
>
> I also share the struct file below for more detailed information. I
> would appreciate it if you could take a look at it when you have
a chance.
>
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---------
nce.
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, but I get band gap
increase in my calculations.
My question is if there is something else should I check. Or how one
can explain the band gap increase?
Best regards.
On Sat, May 11, 2024 at 7:14 PM Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote:
__
Do you get ident
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Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.
ly.. (I only
copied the last lines of the calculation).
Best regards,
Michael
Am 11.05.2024 um 18:08 schrieb Peter Blaha:
Hallo Michael,
I don't understand the line:
/usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode current
-green -scratch /scratch/WIEN2k/ -noco
The mode curre
,
I think I did not write clear enough.
The calculation was done by following:
1. I did regular scf calculation with LDA
2. I added mBJ on it.
3. Then I added SOC.
I repeated the same calculation with PBE.
Thank you
11 May 2024 Cmt, saat 17:08 tarihinde Peter Blaha
şunu yazdı
Peter Blaha:
Hmm. ?
Are you using k-parallel AND mpi-parallel ?? This could overload
the machine.
How does the .machines file look like ?
Am 10.05.2024 um 18:15 schrieb Michael Fechtelkord via Wien:
Dear all,
the following problem occurs to me using the NMR part of WIEN2k
(23.2
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, enhancement factor,
iprint, NCON n
———-
Best regards
11 May 2024 Cmt, saat 16:03 tarihinde Peter Blaha
şunu yazdı:
I'm not quite sure I understand what you did.
You are always using mBJ (for VX), but how do you mix in LDA or
PBE ?
By default we use LDA for VC
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reen -scratch /scratch/WIEN2k/
current ready
EXECUTING: mpirun -np 1 -machinefile .machine_nmrinteg
/usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode integ -green
nmr: integration ... done in 4032.3s
stop
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tml
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Perhaps this is as intended, though I got confused by it.
Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/
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is: ./
Any comments
On Fri, 26 Apr 2024 at 22:14, Peter Blaha
wrote:
During userconfig you have specified a SCRATCH
directory. Only
you can know what you did there.
PS: echo $SCRATCH will tell you, what you specified
Guess what ./ means.
Wien2k stores files ONLY in your "case" directories.
Am 26.04.2024 um 20:05 schrieb shamik chakrabarti:
Dear Sir,
After echo $SCRATCH the output is: ./
Any comments
On Fri, 26 Apr 2024 at 22:14, Peter Blaha
wrote:
During userconfig you have
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@zeus.theochem.tuwien.ac.at/index.html
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Try PBE instead of LDA.
Which version are you using ? Which compiler ?
My present version runs fine with LDA and I cannot remember that there
were problems related to LDA.
Peter Blaha
Am 23.04.2024 um 11:35 schrieb 夏宇阳:
It doesnt work with Si.
Same error came out.
- 原始邮件 -
发件人
nitialization
I'd migrate (migrate_lapw) this to a supercomputer and run the scf there.
Best regards
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t right?
- 原始邮件 -
发件人: "Peter Blaha"
收件人: "wien"
发送时间: 星期三, 2024年 4 月 10日 下午 3:06:30
主题: Re: [Wien] Question of bad E(TOP) with no error
Hi,
The use of HDLOs gives you the ultimate solution for the total energy
with virtually "exact" (for the given DFT function
2 0.09624 0.0 0.97840 0.0
number of rad. functions per L: 3 3 3 2 2 2
What cause it? And What should i do next?
Looking forward to your reply.
With redards.
Yuyang Xia
- 原始邮件 -
发件人: "Peter Blaha"
收件人: "wien"
发送时间: 星期三,
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://
an use PBE and WC.They perform well.
Looking forward to your reply.
With regards!
Yuyang Xia
发自我的手机
原始邮件
发件人: Peter Blaha
日期: 2024年4月9日周二 凌晨4:07
收件人: wien@zeus.theochem.tuwien.ac.at
主 题: Re: [Wien] error in exercise 6(MgO surface slab)
Hi,
Where does t
fixed it.
Peter Blaha
Am 08.04.2024 um 16:43 schrieb 夏宇阳:
Dear all,
I am doing the latest exercise 6(MgO surface slab),and there is a error when do
"init_lapw -prec 1n"
STOP KGEN ENDS
NUMK: 1000
basic k-mesh: 12, 12, 2 = 288, kfactor = .1000
NUMBER OF K-POINTS IN
try is not
present).
I've now modified checkcomplex_lapw such that it returns nothing when
the struct file is missing.
In essence: "session information" might give some information AFTER a
calculation has been done, but is not meant to change this info.
Best regards
Peter Blaha
A
e anything wrong?
With regards
- 原始邮件 -
发件人: "Peter Blaha"
收件人: "wien"
发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43
主题: Re: [Wien] error in lapw1
It is missing the spherical potential, case.vsp
Why ?? We don't know what you have done before.
Did you run the scf cycle before ??
Is
at:
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P
at:
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x.html
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you can immediately
"see", that this vector points "outside" the conventional "cube".
In essence, this is the reason why some coordinates in carthesian
coordinates are outside the "cube" (outside (0 ... 1))
I guess, this is enough "geometry" and introd
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rdinates are outside the "cube" (outside (0 ... 1))
I guess, this is enough "geometry" and introduction
Am 22.03.2024 um 09:14 schrieb balabi via Wien:
Dear Prof. Peter Blaha,
I hope this message finds you well.
I wanted to express my gratitude for your prompt reply
0.10E+01 0.00E+00--
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to
find a common denominator.
Am 22.03.2024 um 06:21 schrieb balabi via Wien:
Dear Prof. Peter Blaha,
Thank you so much for your reply. But I think you might have
misunderstood me. I understand the difference between internal and
cartesian coordinates.
Let me take for example, Let us generate
from 0-1 in
kx,ky,kz.
You also noted that (0,0,0) yields different eigenvalues than (1,1,1).
Am 21.03.2024 um 04:39 schrieb balabi via Wien:
Dear Prof. Peter Blaha,
Thank you very much for your new fix.
I have another question. When we generate an fbz 10x10x10 non-shifted
kmesh for CaFe2As2
for bct, when
the divisions are not the same.
The present fix is to go back to the original bravai.f and use the new
basdiv.f, which enforces equal k-divisions in the bct/bco case.
Thanks for checking.
Peter Blaha
Am 19.03.2024 um 08:09 schrieb balabi via Wien:
Dear Prof. Peter Blaha,
I
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dex.html
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WWW: http://www.imc.tuwi
Ups.
Here it comes.
Am 11.03.2024 um 13:26 schrieb balabi via Wien:
Dear Prof. Peter Blaha
Thank you so much for your reply! But I can not find your attachment of
bravai.f.gz
best regards
putational effort), but may lead to extra
inaccuracy for non-converged meshes.
Peter Blaha
Am 10.03.2024 um 14:48 schrieb 巴拉比 via Wien:
Dear wien2k developers and users,
I am using wien2k 23.2 and working with CaFe2As2 structure which has
I4/mmm symmetry. I am trying to generate klist using kgen
e.com/wien@zeus.theochem.tuwien.ac.at/index.html
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the references, poster presentation, scientific experience, but
also gender and diversity of nationality.
I'm looking forward to see those of you who were selected in Trieste and
hope the others understand the difficulty and are not too depressed.
Best regards
Peter Blaha
at/index.html
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://
ture. What I see is a
new peak compared to LiFePO4 at around 35 eV whose shape is very close to the
shape of Ti and not of Li.
--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email:
. I want to get a proper Li edge
As I said before, you don't get absolute positions in Telnes. You can
consider the 0 eV in the plot as 55 eV for the spectrum. So you need
only the 15 eV or so.
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Peter BLAHA, Inst.f
workshops, ...
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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://www
for the comment.
fold2Bloch might be exactly what I need! There are papers where it is
mentioned in relation to ARPES.
Best,
Lukasz
On 2024-02-24 16:05, Peter Blaha wrote:
Hi,
There is no automatic tool for this.
I detected surface states by an analysis of the partial charges of the
atoms
of supercells, but I
don't know what to do with the vacuum.
One could try to give him a supercell in z direction without vacuum and
still use the eigenvectors from the supercell+vacuum calculation, but it
may give complete nonsense.
Best regards
Peter Blaha
Am 23.02.2024 um 17:02 schrieb pluto via
the renormalization factors given in the output of a rendos
calculation.
Regards
Peter Blaha
Am 16.02.2024 um 23:28 schrieb pluto:
Dear Oleg, Mikhail, dear Prof. Blaha,
Thank you for the quick answers!
It seems that the Alm (related to the "u") coefficient might be what I
need, because
index.html
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tu
-so -eece work or are some other fixes needed?
Best regards
Pavel
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
index.html
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tu
ien
SEARCH the MAILING-LIST at:
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at
eochem.tuwien.ac.at/index.html
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:
r, Gerhard:
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tu
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl
I usually have several different kind of cpus available.
Peter Blaha
Am 26.01.2024 um 15:06 schrieb Michael Fechtelkord via Wien:
Hello all,
I tried also to use ifx .. it works for elpa, mpich, fftw and libxc, but
the compilation of WIEN2k has too many errors. With the classic compiler
applications will be accepted ONLY through the ICTP portal:
https://indico.ictp.it/event/10467
We are looking forward to welcome you in Trieste.
Your organizing committee (Peter Blaha, Oleg Rubel, and Nicola Seriani)
Peter Blaha
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