> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________
Dear Wien2k users,
I used the method described by G. K. H. Madsen and P. Novak but I found two
different values of Ueff when I changed the number of K-point and RKmax
For K=1 Point and RKmax 5 i found Ueff=3.6 eV
but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV
Do I use one point only ?
nd
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ____
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima
> Physique [physique.kar...@gmail.com]
> Gesendet: Montag, 27. März 2017 02:09
> An: wien@z
rchive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg01700.html
> [12] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg08186.html
>
> On 3/27/2017 9:50 AM, karima Physique wrote:
>
> Thank you for your answer but i I noticed that Ueff is very sensitive with
> th
Dear Wien2k users,
I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H.
Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore
must I take 1 atom (2 equivalent atoms) or else I have to split the 4
inequivalent atoms into 8 atoms and I Take one only?
Dear Wien2k users,
I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H.
Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore
must I take 1 atom (2 equivalent atoms) or else I have to split the 4
inequivalent atoms into 8 atoms and I Take one only?
Dear Wien2k users,
I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H.
Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore
must I take 1 atom (2 equivalent atoms) or else I have to split the 4
inequivalent atoms into 8 atoms and I Take one only?
quot;
>
> On Saturday 2017-04-22 02:38, karima Physique wrote:
>
> Date: Sat, 22 Apr 2017 02:38:36
>> From: karima Physique <physique.kar...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list
thank you very much
2017-04-21 23:00 GMT+02:00 <t...@theochem.tuwien.ac.at>:
> This is the value next to the last :FER in case.scf
>
> On Friday 2017-04-21 22:57, karima Physique wrote:
>
> Date: Fri, 21 Apr 2017 22:57:19
>> From: karima Physique <physi
Dear Wien2k users;
I calculated the band structure of a magnetic material with hybrid
functional and I want to know where I can find the value of Fermi level to
insert it in the file case.insp.
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Prof. Fecher
> and read up on the subject of magnetism in solids. Perhaps start with
> something on solid state physics in general, not a specialized treatment of
> magnetism. Personally I like the introduction to Solid State Physics by
> Ashcroft and Mermin.
>
> Good luck
&g
If you run a parallel calculation, you must first lunch the command:
gather_energy.pl
2017-07-21 3:35 GMT+02:00 Lagoun brahim :
> hallo every one
>
> i am doing a transport properties calculation with (wien2k14.2+BoltzTraP
> 1.2.5) code but when i execute: x_trans
>From what I have understood from userguide and Prof P Blaha's replies; For
semiconductor and insulator; there is the orbital part of the magnetic
susceptibility only but for the metals there is also the spin part and I
ask Prof. P Blaha and Prof Gerhard Fecher to confirm this answer or to
In this message you find the correction of this error:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html
2017-07-22 13:18 GMT+02:00 Dürrschnabel, Michael <
duerrschna...@geo.tu-darmstadt.de>:
> Dear Wien2k users,
>
>
> I am running Wien2k version 17.1 on a Dual Core
Dear wien2k users;
I had this error when executing the following command (x lapw2 -qtl -up -hf
-p -redklist) for calculating dos with hybrid funcional:
The error:
scp: /HFvectorup_1: No such file or directory
scp: /HFvectorup_2: No such file or directory
scp: /HFvectorup_3: No such file or
I launched the following commands :
run_lapw
x_nmr -mode in1
x_nmr -metal
for NMR calculation of a diamagnetic material (metal)
And I got the following error;
EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current-green
-scratch ./ -noco-metal
forrtl:
_________
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima
> Physique [physique.kar...@gmail.com]
> Gesendet: Montag, 15. Mai 2017 00:31
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Error with NMR calculation
>
> I launched the fo
ase.in2(c).
>
> On 05/15/2017 10:31 AM, karima Physique wrote:
>
>> Sorry but I work on a material of which it is diamagnetic and this is
>> already verified experimentally so I want an answer to my question
>>
>> 2017-05-15 8:57 GMT+02:00 Fecher, Gerhard <fec..
(with wien2k_16.1).
>
>
> On 05/15/2017 11:20 PM, karima Physique wrote:
>
>> Dear Prof P. Blaha
>>
>> Thank you for your answer
>> I did the calculation again but I had the same error but when I used
>> wien2k_14, the calculation ended without
;> force (very high field, very much k-points etc.)
>>>>> If a ferro- or other "magnetic" solution is close, then the
>>>>> application of the field may break the symmetry in such a way that
>>>>> you run into this state instead of staying in t
Thank you very much for you answers
Is there a difference between trace of magnetic susceptibility in the file
case.xim and :NMRXIM in the file case.outputnmr_integ because they have two
different values?
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Dear Wien2k users,
I have 2 questions concerning the use of the FHI-gap code
1- How to determine the term of Hubbard using FHI-gap code.
2- how to lunch a GW and G0W0 calculation.
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Dear Wien2k users;
I want to run an NMR calculation for a semimetal compound so is I using
x_nmr only or x_nmr -metal?
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SEARCH the MAILING-LIST
p (bigger than just 5 mRy), you don't need the -metal
> switch, otherwise use it (and select TEMP 0.00x; x=2-6)
>
>
> On 05/29/2017 07:09 PM, karima Physique wrote:
>
>> Dear Wien2k users;
>>
>> I want to run an NMR calculation for a semimeta
Dear wien2k users;
Are the full hybrid funtional sufficient for the treatment of highly
correlated systems (use of full hybrid functional without the need to add
the hubbard term).
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Dear Wien2k users;
I am still waiting for your answers and I thank you in advance.
I have 2 questions concerning the use of the FHI-gap code
1- How to determine the term of Hubbard using FHI-gap code.
2- how to lunch a GW and G0W0 calculation
2017-06-13 4:46 GMT+02:00 karima Physique
Thank you very much
2017-06-11 8:43 GMT+02:00 <t...@theochem.tuwien.ac.at>:
> LDA+U, onsite hybrid, and full hybrid are all supposed to be
> better than normal LDA/GGA for correlated systems.
> It would not really make sense to mix them together.
>
> On Sunday 2017-06-11 0
Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima
> Physique [physique.kar...@gmail.com]
> Ge
is that you have never actually known what the question is."
>>
>> ====
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for
Dear Wien2k users:
How I can know if the material is paramagnetic or diamagnetic with a
calculation.?
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Dear Prof P. Blaha and Wien2k users;
The unit of the spin susceptibility in the userguide is indicated in (10^6
cm^3 / mol*cell) but when I calculate it I find a value of the order of
10-6 which seems to me that the unit is (cm^3 / mol*cell) and not (10^6
cm^3 / mol*cell).
I just want to know
Dear Prof. P. Blaha and wien2k users;
what the meaning of the number 6.258116 in the expression of spin
susceptibility?
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> Universitätsplatz 5
> <https://maps.google.com/?q=Universit%C3%A4tsplatz+5=gmail=g>
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 22.09.2017 15:16, schrieb karima Physique:
>
>> Dear Wien2k users:
>>
>> how to convert the magnetic sus
gt; you want to convert it to the mass susceptibility in cm3/g? If so you
> need to divide by the relative molecular mass.
>
>
>
> Should you not use SI rather than cgs units?
>
>
>
>
>
> Elaine A. Moore
>
>
>
> *From:* Wien [mailto:wien-boun...@zeus.theochem.tu
Dear Prof. P. Blaha and Wien2k user;
Is the spin part of the magnetic susceptibility due to the contribution of
delocalized electrons only?
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ty, i.e. itinerant electrons near the Fermi level. But I
> might be wrong.
>
>
>
>
>
> On Sat, Sep 30, 2017 at 8:40 AM, karima Physique <
> physique.kar...@gmail.com> wrote:
>
>> Dear Prof. P. Blaha and Wien2k user;
>>
>>
>> Is the spin pa
arge spin susceptibility of antiferromagnetic
> insulators.
>
> Best regards,
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> <https://maps.google.com/?q=Universit%C3%A4tsplatz+5=gmail=g>
> A-8010 Graz
>
Dear Wien2k users:
Does Ueff=U-J or Ueff=U- 1/2 J? how to estimate J using constrained DFT.?
Thank you in advance
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SEARCH the MAILING-LIST at:
-ma...@northwestern.edu>:
> In my experience, yes.
>
> On Nov 23, 2017 6:13 PM, "karima Physique" <physique.kar...@gmail.com>
> wrote:
>
>> Dear wien2k users;
>>
>> can we use the method described by G. K. H. Madsen and P. No
orthwestern.edu
>
> On Nov 24, 2017 8:28 AM, "karima Physique" <physique.kar...@gmail.com>
> wrote:
>
>> Dear wien2k users:
>>
>> how can i determine the energy range (minimum and maximum) of 4f orbital
>> (bands) after a SCF calcu
Dear wien2k users:
how can i determine the energy range (minimum and maximum) of 4f orbital
(bands) after a SCF calculation.
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SEARCH the
Dear Prof. Laurence Marks
Thank you very much
2017-11-24 14:44 GMT+01:00 Laurence Marks <l-ma...@northwestern.edu>:
> I think this is right, but I have not checked the notes on the web site.
>
> Note: be careful about spin.
>
> On Fri, Nov 24, 2017 at 7:24 AM, karima Phys
Dear Prof. P. Blaha and Wien2k users;
how to fix this error with write_win command
Input parameter hr_plot is no longer used. Please use write_hr instead.
Error: examine the output/error file for details
0.012u 0.007s 0:00.02 50.0% 0+0k 0+8io 0pf+0w
Dear prof. P. Blaha and wien2k users :
I am still waiting for your answers and I thank you in advance.
my question was :
Does Ueff=U-J or Ueff=U- 1/2 J? how to estimate J using constrained DFT.?
Thank you in advance
2017-11-27 12:05 GMT+01:00 karima Physique <physique.kar...@gmail.
ination_language=http://www.slab.phys.nagoya-u.ac.jp/
> ai/pukiwiki/index.php?wien2wannier
>
> [2] http://susi.theochem.tuwien.ac.at/events/ws2017/notes/
> tutorial-Wannier.pdf (slide 6)
>
> On 11/24/2017 4:43 PM, karima Physique wrote:
>
> Dear Prof. P. Blaha and Wien2k users;
>
Dear wien2k users;
can we use the method described by G. K. H. Madsen and P. Novák to estimate
the hubbard term for the 4f elements.?
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SEARCH
Dear Prof. P. BLAHA and WIEN2k users:
I got this error "write_inwf: error: unrecognized arguments: -up "
when launching the command ""init_w2w -up""
how to solve it please
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l-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html
>
> or maybe a newer version of Wien2Wannier is needed:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html
>
>
> On 12/26/2017 9:08 AM, karima Physique wrote:
>
>> Dear Prof. P. BLAHA and WIEN2k use
Dear dr. Oleg Rubel and Wien2k users:
1- do you have any idea to how to plot the band strcture using gnuplot or
Originlab (transform F2B file to dataplot file with X:Y columns).
2- the unit of energy is it eV or Ry in F2B file
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/scatter-plot-with-different-size-for-each-point
> , http://gnuplot.sourceforge.net/docs_4.2/node100.html ] or Indexed Size
> (Bubble) and Color Map Graph in Origin [
> https://www.originlab.com/doc/Origin-Help/2DSym-Graph ].
> On 8/28/2018 11:40 AM, karima Physique wrote:
>
> Dear dr. Oleg
Dear wien2k users:
Using the folowing machines files :
lapw0:master:12
dstart:master:12
1:master:12
1:node1:12
1:node2:12
..
the calculation works very well, but using the following machines file:
lapw0:master:12 node1:12 node2:12
dstart:master:12 node1:12 node2:12
1:master:12
1:node1:12
most appropriate one to reach one of the Intel company's experts for
> the Intel Parallel Studio Cluster Edition.
> On 7/19/2018 10:57 AM, Laurence Marks wrote:
>
> As I said, this is in your IB (or similar) fabric.
>
> On Thu, Jul 19, 2018 at 11:54 AM, karima Physique <
> p
her possible cause of
> the problem.
>
> Unfortunately, since I don't have access to a system having that exact
> same error, it is hard to see why those errors are happening as there seems
> to be many possible causes of that problem and not a single one.
>
> Kind Regards,
>
> G
hosts file if that happens to be the
> source of the problem.
> On 7/18/2018 6:07 PM, karima Physique wrote:
>
> Dear wien2k users:
>
> Using the folowing machines files :
> lapw0:master:12
> dstart:master:12
> 1:master:12
> 1:node1:12
> 1:node2:12
> ..
> the calculat
, Laurence Marks a
écrit :
> See
>
> https://www.google.com/search?q=no+hfi+units+are+available+(err%3D23)=no+hfi+units+are+available+(err%3D23)=chrome..69i57.481j0j4=chrome=UTF-8
>
> This appears to be an issue with your local mpi/fabric.
>
> On Thu, Jul 19, 2018 at 8:0
ulate-u-parameter-in-nickel.html
>
> [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14460.html
> On 3/2/2018 6:35 PM, karima Physique wrote:
>
> Dear Prof. P. Blaha and Wien2k users:
>
> When using the method described by Georg K. H. Madsen and Pa
-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html
>
> On 3/3/2018 6:00 AM, karima Physique wrote:
>
> Thank you very much Prof. Gavin Abo
> I have another question about this query
> case.inst file also contains the occupations with their spins, if we
> remove electrons from
Dear Prof. P. Blaha and Wien2k users:
When using the method described by Georg K. H. Madsen and Pavel Novak for
the calculation of Ueff, should we add the electrons of d-orbital in
case.inst file that we removed from the case.incup/dn file or we only
modify case.incup/dn .?.
Dear wien2k users:
According to Georg K. H. Madsen and Pavel Novak method for the estimation
of Ueff, they use the penultimate eigenvalue of d orbital d (head -2 | tail
-1), I would be grateful if you can explain to me why they did not take the
last value (tail -1)?
Thank you in advance
> calculate-u-parameter-in-nickel.html
> [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>
>
> On 3/5/2018 4:00 PM, karima Physique wrote:
>
> Dear wien2k users:
>
> According to Georg K. H. Madsen and Pavel Novak method for the estimation
> of U
Dear Wien2k user;
According to user guide, after a SCF cycle with runsp -fc 1 we continue
with run runsp -min
I want to know which of these two methods is the correct one:
1)
runsp -fc 1
runsp -min
runsp -min -fc 0.5 -ec 0.0001 -cc 0.001
or
2)
runsp -fc 1
runsp -min -fc 0.5 -ec 0.0001 -cc 0.001
inimization has been done. In addition, MSR1a
> often works better when started from a partial minimization where the
> density and pseudo-charges are somewhat converged. For a large problem add
> "-noHinv", I have had problems with -min and -it in the past.
>
> On Mon, Oct
Dear Wien2k user;
Using cLDA method , I modified case.in2 according to the example in
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by
replacing
TETRA 0.000 by GAUSS 0.006 but after more than 500 cycle, calculation does
not converge (the convergence does not exceed 0.001)
stern.edu
>
> On Thu, Nov 22, 2018, 3:33 PM karima Physique
> wrote:
>
>> Dear Dr. Gavin Abo;
>>
>> I use WIEN2k_18.2 and I have already tried this method on a material
>> based on Iron and it works very well but for another material based on Mn,
>> the calcu
the d energy value in
> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
> Usually it is better to just set the d energy 2-4 Ry above the Fermi
> level..." in that same file [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
> ].
hwestern.edu
>
> On Thu, Nov 22, 2018, 5:18 PM karima Physique
> wrote:
>
>> Dear Prof. Laurence Marks
>>
>> do you mean that I have to be content with -ec 0.001 as a convergence
>> criterion?
>>
>> Le jeu. 22 nov. 2018 à 23:58, Laurence Marks
&g
Dear Wien2k users;
how to calculate the dielectric function for spin-up only? or for spin-dn
only?
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22:22, a écrit :
> Some guidance here:
>
> https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf
>
>
> On Monday 2019-05-13 22:19, karima Physique wrote:
>
> >Date: Mon, 13 May 2019 22:19:28
> >From: karima Physique
> >Re
Dear Prof. P Blaha and F. Tran
if I understand correctly, for the different parts of the susceptibility, I
can use the induced field of each part and I can use the equation 5.1 of
the userguide
Is this correct?
Le lun. 13 mai 2019 à 22:41, karima Physique a
écrit :
> Thank you prof. F. T
ields in our workshop notes).
>
>
> Am 11.05.2019 um 18:15 schrieb karima Physique:
> > Dear Prof. P. Blaha and Wien2k users;
> >
> > 1) how to calculate the orbital part of susceptibility for spinpolarized
> > case using
> > x nmr lapw -mode in1
> > do I ha
Dear wien2k users,
When I run the x w2w -p command, I see that there is a one core occupied
(non-parallel) despite the presence of the machine file
Any suggestions?
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.ac.at>> a écrit :
> >
> > Clearly, omp_global:12 is NOT efficient for lapw1. The
> > diagonalization
> > does not scale for so many cores.
> >
> > Otherwise it means that your mpi-installation (what are you using ?
> >
pw1. The diagonalization
> does not scale for so many cores.
>
> Otherwise it means that your mpi-installation (what are you using ?
> ifort, gfortran, which mpi, blas, scalapack, elpa, ...) is VERY bad.
>
>
> On 8/27/20 1:44 PM, karima Physique wrote:
> > Dear Wien2k users,
Dear Wien2k users,
A calculation with 38 equivalent atoms (96 inequivalent ), we found that
using lapw1 with omp_global is very faster than lapw1_mpi
machine file 1
omp_global: 12
1: node1
machine file 2
1: node1:12
Have you any comment on this?
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Dear WIEN2k users,
How to find the optimized structure after an optimization using option 7 (a
b c and gamma) for monoclinic case?
Thank you in advance
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Dear WIEN2k users,
for intraband contribution, where can I find the value of Gamma for Drude
term
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d, silver, chromium, titanium, and aluminum in the visible
> bandwidth":
>
> https://doi.org/10.1117/1.JNP.8.083097
>
> On 1/15/2021 6:26 PM, karima Physique wrote:
> > Dear WIEN2k users,
> > for intraband contribution, where can I find the value of Gamma for
>
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