nce.
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Phone: +43-1-58801-165300
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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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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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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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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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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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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Phone: +43-158801165300
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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
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-so -eece work or are some other fixes needed?
Best regards
Pavel
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eochem.tuwien.ac.at/index.html
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Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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r, Gerhard:
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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
.
Thus the question is: Is this a compiler bug or is this due to a very
new fortran-standard which this version enforces ?
Has anybody an even newer gfortran (higher than version 12) and can test
it with this compiler ?
Best regards
Peter Blaha
The muffin tin (spherically symmetric potential inside spheres, zero in
interstitial) is stored in case.vsp (up/dn).
It is stored as r*V in Ry (so that the first point is nearly 2*Z).
Regards
Peter Blaha
Am 14.01.2024 um 02:14 schrieb pluto via Wien:
Dear All,
An electron scattering program
of n=3 for K, Li and O and n=10 for F, Al, and Si.
Is there an easier way to create a in1_nmr file?
Thanks in advance and happy new year to all!
Best regards,
Michael Fechtelkord
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tment of Physics.
Indian Institute of Technology,
Kharagpur.
West Bengal, India.
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e executing commands for WIENNCM are different from WIEN2k commands
to calculate band and dos. Eagerly waiting for your suggestions for
sorting out this problem.
Kind Regards,
Safikul Islam
x.html
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t/index.html
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Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.
ge
by shift*NE, but the potential energy would also shift in opposite
direction by -shift*NE, so Etot remains constant, but EIGEN not. (NE ..
number of electrons)
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65) 241-3650 (FAX)
*From:* Wien on behalf of
Peter Blaha
*Sent:* Wednesday, November 29, 2023 4:37 PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy
calculations with GGA+U on Co
50 (FAX)
*From:* Wien on behalf of
Peter Blaha
*Sent:* Wednesday, November 29, 2023 2:57 PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations
with GGA+U on Co
Please list all the steps
at/index.html
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Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Phone: +43-1-58801-165300
Email: pe
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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.tuwien.ac.at
KMP_SET_STACKSIZE_S(1) (somewhere at the beginning
of lapwso)
One could also test it with gfortran/openblas and see if the problem
persists or my conclusion about a mkl error is correct.
Sorry, but I'm afraid I do not know a perfect solution.
Peter Blaha
Am 20.11.2023 um 15:20
Professor Peter Blaha,
I followed your suggestion. I have adopted all the
libraries and Makefiles from the WIEN2k installation directory. Now the
errors have been reduced. Only one error is coming
e)
The proper info for your system can be found in your WIEN2k compilation.
Am 17.11.2023 um 15:49 schrieb Safikul Islam:
Dear Professor Peter Blaha,
You are right. The path of ifortran compiler was not adjusted properly
in the bashrc file. After giving the proper path of ifortran compile
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Peter BLAHA, Inst.f. Materials
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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.tuwien.ac.at
the 4f states into core, but lower energy 5p
states remain valence.
Thanks again for the help!
Best regards,
Michael Fechtelkord
Am 12.11.2023 um 23:28 schrieb Peter Blaha:
Once I've seen your in1 file, the solution is probably very simple:
I did not know that you included the 4f states
_
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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
W
in two calculations contained 7 cores.
On Tuesday, November 14, 2023 at 03:08:50 PM GMT+3:30, Peter Blaha
wrote:
Again, your message gets too big. You must delete the older content.
---
grep :DIS in case.scf:
:DIS : CHARGE DISTANCE (
Dear wien2k users,
This is just a reminder that the deadline for "financial support" ends
18.November 2023 !!!
Of course the registration keeps open for those who do not need extra
support.
For more info follow the workshop links on www.wien2k.at
P
973595
-(T*S)/2 = -0.00328987
Chem Pot =
Bandranges (emin - emax) and occupancy:
Energy to separate low and high energystates: 0.39949
:NOE : NUMBER OF ELECTRONS = 1440.000
:FER : F E R M I - ENERGY(FERMI-SM.)= **
:GMA : POTENTIAL AND CHARG
rkmax and then run_lapw.
When it crashes, show us :dis.
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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
file which you used.
Sent from Yahoo Mail on Android
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On Tue, Nov 14, 2023 at 11:31, Peter
different
directory, but nothing was changed. Just, crashing LAPW2 is postponed in
some more cycles.
On Sunday, November 12, 2023 at 08:42:25 PM GMT+3:30, Peter Blaha
wrote:
I tried your struct file, converged with RKM=6, saved, increased RKMax
to 7 and continued with run_lapw.
No problem. A
to include the 4f states for Tl
(with RMT=2.5) as valence. I would not use -ecut -11.
All it produces is noise as the 4f convergence can be quite problematic
and SO effects might be of importance.
Best regards
Peter Blaha
Am 12.11.2023 um 22:12 schrieb Michael Fechtelkord:
Lieber Herr Blaha,
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