d 0.12 V (with respect to Li
cathode) which matches perfectly with the experimental report.
Looking forward to your further advice Sir.
with regards,
On Fri, 30 Dec 2022 at 21:01, xavier rocquefelte
wrote:
One more point the negative electrode is usually graphite and not
On 30/12/2022 16:26, xavier rocquefelte wrote:
Dear Shamik
I certainly did not follow all the discussion but it seems to me that
your objective is reachable if you properly define your parameters.
You mention that the band structure is finally not the essential point
and you want to have
at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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cluding various more or less empirical "tricks".
Eventually, you may try a meta-GGA ., but this is probably also
not very good.
Best regards
Peter Blaha
Am 2/11/22 um 08:19 schrieb xavier rocquefelte:
Dear Shamik,
To my point of view using the strategy (1) is not correct. I
Dear Atefe Marasi,
Infinite epsilon means that you extrapolate the epsilon value for the
zero of energy.
You must plot the real part of the dielectric function to properly
estimate this value.
You must be careful because if you have a band gap and a bad description
of the gap value ...
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
On Tue, Feb 16, 2021, 01:03 Xavier Rocquefelte
<mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote:
Dear Colleagues,
We are doing EECE calculations
/permanent-staff/rocquefelte-xavier
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e Peter knows.
From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Xavier Rocquefelte mailto:xavier.rocquefe...@univ-rennes1.fr>>
Sent: Thursday, June 4, 2020 9:28 AM
To: wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.t
s with your cif file?
*From:* Wien on behalf of
Xavier Rocquefelte
*Sent:* Thursday, June 4, 2020 9:13 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Fabien
This is strange... Perhaps a conversion problem. Yes I have used the
Indeed, I used the one from VESTA! Yesteray night I was working in
parallel ;)
Here is the file I previously sent with modification by hand ... the cif
format was not totally supported by cif2struct.
Regards
Xavier
) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.
get "unknown space
group name: I41/amds" and no struct file is generated.
Did cif2struct work for you?
*From:* Wien on behalf of
Xavier Rocquefelte
*Sent:* Wednesday, June 3, 2020 11:54 PM
Dear Shamik
I will do as I do with my colleagues who are learning how to use WIEN2k ;)
Use the cif file I previously sent. If you directory is named Beta-Sn,
rename the cif file Beta-Sn.cif.
Then use cif2struct in this way: cif2struct Beta-Sn.cif. It will
generate Beta-Sn.struct
Then
/06/2020 à 23:54, Xavier Rocquefelte a écrit :
Dear Fabien,
I explained to Shamik that the structure he was using was not correct.
I also sent cif and struct file.
See below a proper case.struct file.
Shamik could you please send email only to the wienlist to avoid
multiple answers from the list
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:
Dear All,
Sorry for my email. MBJ works for this material also.
Please see the reference if anybody interested: PHYSICAL REVIEW B 86,
075149 (2012)
Thanks
Wasim
On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte
<mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote:
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in LDA for U values I have suggested.
शुक्र, 10 अप्रैल 2020, 15:37 को Xavier Rocquefelte
<mailto:xavier.rocquefe...@univ-rennes1.fr>> ने लिखा:
One more comment, LDA+U (+SOC) will be better than everything in a
DFT level, because of iridium.
Le 10/04/2020 à 12:02, Xavier Ro
One more comment, LDA+U (+SOC) will be better than everything in a DFT
level, because of iridium.
Le 10/04/2020 à 12:02, Xavier Rocquefelte a écrit :
I really recommend to look carefully at the litterature of this system.
Using mbj or hybrid will work but for what?
In addition, the states
/
http://hauleweb.rutgers.edu/tutorials/
On Fri, Apr 10, 2020 at 5:46 AM Xavier Rocquefelte
<mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote:
For such a system DFT is not sufficient. You must use DMFT.
In addition, you should include spin-orbit coupling.
It is th
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I am working on similar compounds but not with Mn.
I would recommend to use PBE+U or PBE0 on-site hybrid.
In the first case (PBE+U) you must define an appropriate value for Ueff
of Mn-3d states.
In the second case, use alpha = 0.25 for only M-3d states.
It should be a not to bad
n 200 iterations never get convegence ???
>
> Le jeudi 21 novembre 2019 à 18:27:12 UTC+1, Xavier Rocquefelte
> <mailto:xavier.rocquefe...@univ-rennes1.fr>> a écrit :
>
>
> If you want our help we need to have details about your system.
>
> Then we can advice you conce
functionel but the process did not converged after more than 200
iteration ??
can you Suggests me solutio
Le jeudi 21 novembre 2019 à 16:51:45 UTC+1, Xavier Rocquefelte
a écrit :
Hummm ... Here are many options ... choose the one you like ;)
1/ You consider the importance to have hybrid functional
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e -- the mixer
only works when the math is right!
On Thu, Nov 1, 2018 at 9:34 AM Xavier Rocquefelte
<mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote:
I have exactly the same experience. It is really a matter of
cooking to
my point of view and strongly depends on the sy
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-
Dear Xiangyan,
10 meV is more than very small!
However, accuracy and parameters to adjust (or tune) will really depend
on the material, the size of the unit cell, the nature of the bonding...
If you want a more accurate answer, we need a more accurate question ;)
Cheers
Xavier
Le
As you Laurence, I was thinking about the effect of shifting or not the
kmesh!
Peter, do you think it will lead to a better convergence?
Cheers
Xavier
Le 03/09/2018 à 13:59, Laurence Marks a écrit :
What you are doing "should" work -- I have done similar things myself.
I have also managed
Dear Sylwia
I will give you a chemist answer, which appears to work properly in many
cases.
If you have 3d elements, the crystal field (CF) is usually larger than
SOC, thus I will do first orb, and then include SO.
If you have 4f elements, the SOC is usually larger than the CF, thus I
Dear Pablo
It really depends on the property you are considering:
1. In terms of chemical bond, the effect of SO on 3d and 4f elements
will be negligeable.
2. In terms of spectroscopy it can be significant if you have access to
d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar
Your cif file contains 3 settings explaining why cif2struct cannot work.
Here is the first setting of the cif file.
Cheers
Xavier
Le 06/03/2018 à 12:27, Sherif Yehia a écrit :
Dear Users
The attached .cif file data have been compiled from
the crystallographic data sheet for
"HoCo3
for your system.
Cheers
Xavier
Le 27/01/2018 à 16:01, chin Sabsu a écrit :
Sir, it is A2BX6, x is halogen.
Sent from Yahoo Mail on Android
<https://overview.mail.yahoo.com/mobile/?.src=Android>
On Sat, Jan 27, 2018 at 7:23 PM, Xavier Rocquefelte
<xavier.rocquefe...@univ-r
with the structure having forces ~2-3
mRy/Bohr?
Thank you very much!
Chin S.
On Saturday 27 January 2018, 6:31:35 PM IST, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr> wrote:
Dear Chin S.
Your system is metallic from the point of view of DFT which is not a
su
Dear Chin S.
Your system is metallic from the point of view of DFT which is not a
surprise.
In your last calculation, which is the more accurate you simply catch
this fact ... In other words in your previous calculations you had 0.1
eV gap due to less kpoints and/or less accurate
Dear Marcelo
Another option would be to do a chemical substitution of one element far
from the probed atom, for which you want to estimate EFG, in such a way
to compensate the charge.
This will allow you to use hybrid. Indeed, EFG is a local probe and thus
using a supercell with a
of such approximation ? Considering your last comments, it
seems not due to the execution of the orb program only in lapw1 and
not during the perturbative procedure.
Thank you by advance.
All the best,
William Lafargue-dit-Hauret
Le 16/01/2018 à 17:05, Xavier Rocquefelte a écrit :
I was not clear
in case.inso)
Please check the presence of case.vorbud. It must not be there for EECE.
You could also test Laurence suggestion, running:
x lapw1 -up/dn -orb
x lapwso -up (no -orb !!!)
and see of it makes a difference.
On 01/16/2018 04:52 PM, Xavier Rocquefelte wrote:
Dear Peter
You
/2018 04:52 PM, Xavier Rocquefelte wrote:
Dear Peter
You are totally correct. We are doing SO non-selfconsistent by using
a standard procedure for EECE calculations:
runsp_lapw -eece -p -ec 0.1 -NI
and then we estimate the MAE using this non-SCF procedure :
Increase EMAX in case.in1c
that for -eece -so, case.vorbud is NOT present (from
previous LDA+U).
Peter
On 01/16/2018 02:50 PM, Xavier Rocquefelte wrote:
Here is a document showing the results graphically.
https://filesender.renater.fr/?s=download=8ac3a214-edfa-4894-fa1f-27aba5a5522f
It really looks like the problem
this should not matter.
b) Hack the runsp_lapw script so that -orb is applied to lapw1, not in lapwso
c) Run without the up/dn component (-noorbud)
On Tue, Jan 16, 2018 at 7:50 AM, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr> wrote:
Here is a document showing the results graphically.
and not WIEN2k_17.
We are now comparing the two versions of the code.
Regards
Xavier
Le 16/01/2018 à 12:10, Xavier Rocquefelte a écrit :
Dear All
Finally the problem is not completely solved.
More precisely, when we are doing GGA+SO calculations and using a
correct kmesh (no temporal symmetry
the recent modifications in SRC_ORB
and SRC_LAPW2 related to the manipulation of case.vorbup, case.vorbdn
and case.vorbud files.
Surprisingly, the EECE+SO calculations in WIEN2k_16 are symmetric, while
not in WIEN2k_17.
Next soon ... I hope.
Xavier
Le 10/01/2018 à 15:10, Xavier Rocquefelte
Dear Lyudmila
The fact we have a small angle with axes is expected (also observed
experimentally). It is related to the monoclinic symmetry of the system
which permits it. However, you gave me an idea that I will test now and
comment soon ;)
Cheers
Xavier
Le 10/01/2018 à 10:40, Lyudmila a
regards
Jaroslav
On 09/01/18 09:44, Xavier Rocquefelte wrote:
Dear Colleagues
I recently obtained a surprising result concerning the calculation of
the magnetocrystalline anisotropy energy (MAE) of SeCuO3.
This compound has a monoclinic symmetry (SG. P21/n) and is known to
be antiferromagn
Dear Colleagues
I recently obtained a surprising result concerning the calculation of
the magnetocrystalline anisotropy energy (MAE) of SeCuO3.
This compound has a monoclinic symmetry (SG. P21/n) and is known to be
antiferromagnetically ordered at low temperature.
Here I provide the
Indeed, it seems that there is an error in the read_input.f file of SRC_hf.
If SCREENED if TRUE everything is fine, but not when SCREENED is FALSE,
because in this case the program does not read SMU.
Here I did a simple modification (in red) of read_input.f :
...
read(4,*) screened
o dig
through the code to see if the vector values being output are time
forward or backwards."
What you observe is certainly due to this aspect because point group of
the iron atoms in this cell is 4mm.
Cheers
Xavier
Le 03/01/2018 à 15:41, Xavier Rocquefelte a écrit :
Dear Gerhard
One cla
‘outward’ for the other layer, is
not correct. Yet I don’t see why.
Thanks!
Stefaan
*Van:*Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *Namens
*Xavier Rocquefelte
*Verzonden:* dinsdag 2 januari 2018 15:38
*Aan:* wien@zeus.theochem.tuwien.ac.at
*Onderwerp:* Re: [Wien] zigzag potential
To be honest I also feel that something is missing in my last arguments.
What is the electronic configuration of Fe at the surface? The orbital
occupancy could play a role in the understanding of the present
observation.
Le 02/01/2018 à 15:37, Xavier Rocquefelte a écrit :
Dear Stefaan
Dear Stefaan
As always it is very nice to read your posts :)
I will only react on your "Thought 3". What will happen if you do the
same calculation along 00-1? To my point of view, you will obtain the
same result. Indeed, the magnetic anisotropy (MAE) of bulk-Fe must be
symmetric. Here you
Dear Chin
Your question is a little aside from the WIENLIST. Indeed, it is
thermodynamics.
In equation 1, you evaluate the enthalpie of formation of the compound
ABO3 from the reactants AO and BO2 using internal energies. Indeed, you
neglect the volumetric effect (P deltaV). From your DFT
Dear Bingrui Peng
What are the eigenvalues and how many bands do you have in the valence
states.
When you did "x lapw1 -band" what was the energy range of your calculation.
Look at the case.output1 file, it contains the eigenvalues for each
k-points. You will then see the number of bands
Dear Timothy
The main problem here is that in such intermetallic compound you must
have both itinerant and localized magnetisms which is not so trivial to
treat from DFT and adding an Hubbard correction will not help. To my
point of view the problem can be solved by looking at the
Dear Timothy
The main problem here is that in such intermetallic compound you must
have both itinerant and localized magnetisms which is not so trivial to
treat from DFT and adding an Hubbard correction will not help. To my
point of view the problem can be solved by looking at the
ther ways to do it.
with regards,
On Sat, Apr 1, 2017 at 12:11 AM, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr<mailto:xavier.rocquefe...@univ-rennes1.fr>>
wrote:
Dear Shamik
The userid and password are generated when you start for the first
time the w2web int
new id & password for
graphical interface?...As the installation of wien2k itself is a tough job,
I do not want to take risk of deleting any files, as long as we have other
ways to do it.
with regards,
On Sat, Apr 1, 2017 at 12:11 AM, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr&g
Dear Shamik
The userid and password are generated when you start for the first time
the w2web interface by typing in the unix terminal:
w2web
If it has been already generated, you have then created a directory
named .w2web which contains configuration files.
One easy solution is to remove
One of the best approach is to do a SCF calculation for a small number
of k-points and then increase gradually this number.
Then you plot the total energy as a function of the number of k-points
and you will choose the smallest number giving rise to a good convergency.
Ideally you should do
It seems that you did a mistake in the generation of the case.struct
file. If you have the structure in VESTA you can export in CIF format
and then use cif2struct.
Best Regards
Xavier
Le 01/02/2017 à 08:21, Rajneesh Chaurasiya a écrit :
Dear Wien2k user,
I want to compute the electronic
immediately.
On Fri, Jan 20, 2017 at 2:03 PM, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr
<mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote:
Dear Colleagues
I did recently a calculation which has been published long time ago
using a old WIEN2k versio
these have small eigenvalues in the mixing Jacobian which are removed
when symmetry is imposed. All one can do is use MSEC3 or some of the
additional flags (see the mixer README) such as "SLOW".
Fifth...probably exists, but I can't think of it immediately.
On Fri, Jan 20, 2017 at 2:03
Dear Colleagues
I did recently a calculation which has been published long time ago
using a old WIEN2k version (in 2008).
It corresponds to a spin-polarized calculation for the compound CuO. The
symmetry is removed and the idea is to estimate the total energies for
different magnetic orders
Sétif1 (Algeria)/
/http://laboratoires.univ-setif.dz/L.E.S.I.M.S//
Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr> a écrit :
I imagine that you have done a spin-polarized calculations. If so, you
must sum the spin-up and spin-down contributi
I imagine that you have done a spin-polarized calculations. If so, you
must sum the spin-up and spin-down contributions when you are doing the
epsilon2 spectrum without SO.
Cheers
Xavier
Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :
Dear Professor Peter Blaha and Wien2k users.
I calculated
Dear Bhamu
In the present case, you are dealing with Ag+ ions and thus a d10
electronic configuration for silver.
In such a case applying a Hubbard correction will mainly lead to correct
the position of the Ag(4d) states which are all occupied and below the
O(2p) band. It should not affect
Dear Bhamu
First of all, your band gap to be accurate need many kpoints when taken
from the SCF file.
The best is to plot the band structure. Then you will have the
fundamental band gap, not the optical band gap (usually larger).
In your case, you must also include the spin-orbit coupling
Dear Mengxi Wu
If I clearly understand you, you are considering the GAMMA point where
the bands are degenerate.
At the GAMMA point these bands have the same symmetry to my point of
view, explaining why the dipole matrix is non-zero. Thus your result is
expected to my point of view.
Best
Could you clarify your question. What do you mean by "each range"?
- Energy range
- Density value
Le 13/11/2016 à 16:54, boudiaf khadidja a écrit :
Dear Wien2k user
I use VIETA to plot the charge density ;But I need to know a way to
plot or get the values of each range for the charge
Dear R. Chouhan
Just to complete the very nice answer of Peter. I have used the force
theorem as explained by Peter using GGA+U to estimate MCA and in the
cases I have considered it works amazingly nicely.
As Peter said, I was using P1 symmetry and checking carefully the
convergency before
Dear Colleague
The option "-o" does not exist.
It seems that you wanted to put "-so" ... Is it the case ?
Cheers
Xavier
Le 02/11/2016 à 14:24, Abderrahmane Reggad a écrit :
Thanks Dr Assmann for your quick reply
I repetad the calculation and I same problem and I want to note that I
Dear Colleague
The notation is with three indices.
It will be along the directions defined in your case.struct file.
In other words, if you put 0 0 1, it will be along the c-axis of your
case.struct file.
Best Regards
Xavier
Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit :
Dear
. Then i manually created the case.indm
file, the scf runs only a single cycle . Thereafter showing a Stop message
Thanks
On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr
<mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote:
Dear Shakeel
Dear Shakeel
You must create two files when initializing a GGA+U (or LDA+U)
calculation, i.e. case.inorb and case.indm (or case.indmc if no
inversion center in the space group).
Normally when you start such a calculation from the w2web interface, the
interface open a template file to allow
Dear Dr. Bhamu
you forget to put "-d" which explain why you did not restore from the
files contained in the directory.
You must use the command
restore_lapw -d directory
More details, here:
http://100.36.165.205/usersguide/5_Shell_scripts.html#SECTION05222000
Regards
Xavier
Le
Dear Brik
What you found is usual and is simply the signature of a high absorption in
this high energy region.
Indeed, a simple way to understand the negative value of eps1 is to look at the
following relation:
eps1 = n^2 - k^2
with n the real part and k the imaginary part of the complex
Dear Fhokrul
Your structure looks strange to me. The angle is 60° and not 120° and it seems
that you do not take benefit of the symetry.
Here is a cif file of graphene based on the graphite structure in which I have
simply increase the c parameter.
The structure you are using may explain why
About the Néel temperature, I know two main strategies:
- If you know an analytical formula which relates TN with J values (J: magnetic
exchange parameters of your system) then you can estimate TN from DFT
calculations. It will require the calculation of all the J's values of your
system. Such
You must also read this document produced by Stefaan Cottenier.
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf
In particular p43 and the following pages.
Regards
Xavier
sikander Azam sikander.physi...@gmail.com a écrit :
Dear all
When we plot the band structure so
Dear Azam
Many excellent books could help you to understand how a band structure works.
I recommend you to look at the following web sites:
http://www.chem.uci.edu/~lawm/Hoffmann.pdf
Dear Rishi
Indeed, WIEN2K provides numbers with 4 digits however it does not mean that the
value is accurate up to 4 digits.
The accuracy will depend on:
- the convergence criteria you are using.
- the RMT you are using. Indeed the magnetic moment for each atom is estimated
inside the
for your quick and detailed reply. I am
calculating the valance optical properties, where the hole is
positioned in the valance states; JDOS, Energy loss function etc.
Thanks
- Original Message -
From: Xavier Rocquefelte xavier.rocquefe...@univ-rennes1.fr
To: A Mailing list for WIEN2k
To properly describe an exciton, which is a two-particle entitie, you need a
two-particle theory at least.
DFT is a one particle theory, thus it is not suited to properly describe
excitonic effects.
For solids you must use the Bethe Salpeter Equation (BSE) which is implemented
in other codes
Did you try without the parallel version of WIEN2k?
If the calculation is fast it will be an easy way to figure out if the problem
is related to optic program or its parallel version. Indeed, the last step of
the parallel version of optic program is to gather all the data and I remember
By default, WIEN2k do scalar relativistic calculations, i.e.
- relativistic calculations for the core states inside the muffin-tin
spheres
- non-relatativistic calculations for the valence states
To include relativistic effects for the valence states you must do
spin-orbit calculations on top
is even larger than the spin moment.
Best,
Jianxin
From: Rocquefelte xavier.rocquefe...@cnrs-imn.fr
mailto:xavier.rocquefe...@cnrs-imn.fr
Organization: IMN Nantes
Reply-To: A Mailing list for WIEN2k users
wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at
Date: Tuesday, July 29
You must try different directions in order to find the magnetization
easy axis.
Such a direction is perhaps experimentally know in your case. Thus you
can check by considering few crystallographic directions.
Should I always use positive values for (h k l)?
Or should I choose (0 0 1) when I
It is mentioned in the userguide when the file case.struct is described:
- atomic positions are specified in fractional coordinates.
Cheers
Xavier
Le 24/06/2014 14:21, sikandar azam a écrit :
Dear All
Please clear me that the atomic position which we are using in wien2k
are in cartesian
You must first use x addjoint-updn and only after use x kram.
Look at the user guide for more details about addjoint-updn.
Cheers
Xavier
Le 26/05/2014 17:00, ivan paul a écrit :
Dear users
I have a quistion about inkram fille ; should i put one value in the 4
th line or two in a SP case.
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