[Wien] EELs spectra

[ben amara imen]

Hi
I have calculated the energy loss spectra of my compound( afte x kram) .
Now , how I can campare my EELs spectra  with the available experimental
one  ??  Whatis the common between the two spectrum ?
Can someone explain to me . Thanks in advance .
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[Wien] Linear constraint and MSR1a

[Luis Ogando]

Dear Prof. Marks and Wien2k community,

   Is it possible to use linear constraints for the atomic positions with
MSR1a ?
   All the best,
  Luis
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[Wien] Regarding bandstructure

[sikander Azam]

Resp. all
I am facing one problem in calculating the band structure. I am using the
wien2k code for my calculations, so when i calculated the band-structure it
shows the direct band gap nature but the previously calculation where they
use the Quantum-ESPRESSO code shows indirect band gap nature. I tried to
plot with same symmetry points (VBM Y Z M G X) but unfortunately it does
not exist with me. the structure is monoclinic (space group # 12).
So please help me.
Regards
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[Wien] Convergence and optical properties

[Muhammad Sajjad]

Dear Users

Suppose I got a perfect convergence (for bulk) with some k-mesh say
30*30*30 and computed optical properties with k-mesh  90*90*90.

Again I got a perfect convergence (for supercell  1*1*6) with k-mesh say
20*20*10 (rather than 30*30*6, just for time saving and luckily convergence
is done) and then computed optical properties with k-meshes 90*90*15.

My questions are:
is it computationally right?
Can I used the previous calculation (i.e directory with converged SCF with
k-mesh say 20*20*10) to compute optical properties with different k-meshes,
like simply pick previous calculation, increase Emax in case.in1, x kgen,
lapw1 and so on?

-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] Regarding bandstructure

[Fecher, Gerhard]

use XCrysden to create your own path in k-space for the bandstructure plot

go to the Bilbao crystallographic server to see the Brillouin zone for your 
space group

follow the steps suggested by W2WEB

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
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 Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam 
[sikander.physi...@gmail.com]
Gesendet: Mittwoch, 14. Oktober 2015 09:00
An: A Mailing list for WIEN2k users
Betreff: [Wien] Regarding bandstructure

Resp. all
I am facing one problem in calculating the band structure. I am using the 
wien2k code for my calculations, so when i calculated the band-structure it 
shows the direct band gap nature but the previously calculation where they use 
the Quantum-ESPRESSO code shows indirect band gap nature. I tried to plot with 
same symmetry points (VBM Y Z M G X) but unfortunately it does not exist with 
me. the structure is monoclinic (space group # 12).
So please help me.
Regards

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Re: [Wien] Linear constraint and MSR1a

[Luis Ogando]

   Thank you !
  Luis


2015-10-14 16:20 GMT-03:00 Laurence Marks :

> If you mean fix atom(s), yes. General linear constraints, no. There is
> some code to do this with PORT, never used it (& I am on travel).
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Oct 14, 2015 19:21, "Luis Ogando"  wrote:
>
>> Dear Prof. Marks and Wien2k community,
>>
>>Is it possible to use linear constraints for the atomic positions with
>> MSR1a ?
>>All the best,
>>   Luis
>>
>>
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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[Wien] Fwd: Convergence and optical properties

[Muhammad Sajjad]

-- Forwarded message --
From: Muhammad Sajjad 
Date: Wed, Oct 14, 2015 at 12:05 PM
Subject: Convergence and optical properties
To: wien 


Dear Users

Suppose I got a perfect convergence (for bulk) with some k-mesh say
30*30*30 and computed optical properties with k-mesh  90*90*90.

Again I got a perfect convergence (for supercell  1*1*6) with k-mesh say
20*20*10 (rather than 30*30*6, just for time saving and luckily convergence
is done) and then computed optical properties with k-meshes 90*90*15.

My questions are:
is it computationally right?
Can I used the previous calculation (i.e directory with converged SCF with
k-mesh say 20*20*10) to compute optical properties with different k-meshes,
like simply pick previous calculation, increase Emax in case.in1, x kgen,
lapw1 and so on?

-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] Linear constraint and MSR1a

[Laurence Marks]

If you mean fix atom(s), yes. General linear constraints, no. There is some
code to do this with PORT, never used it (& I am on travel).

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Oct 14, 2015 19:21, "Luis Ogando"  wrote:

> Dear Prof. Marks and Wien2k community,
>
>Is it possible to use linear constraints for the atomic positions with
> MSR1a ?
>All the best,
>   Luis
>
>
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[Wien] berryPI

[nilofar hadaeghi]

Dear all,
 I am wondering whether I am allowed to use BerryPI code for the
calculations done by hybrid functional(specially B3LYP and B3PW91) or not
and if it is going to what the suitable switch is! Would you please help
me?!
Best regards,
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Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

[prasenjit roy]

Dear Prof Laurence Marks, Elias Assmann and Prof Víctor Luaña Cabal,

   Thank you very much for your responses. I Have carefully thought
about your suggestions.

   I completely agree with the fact that the integration of the charge
density is, and should be dependent on the density of the mesh. As I
understood, your suggestion is that the accuracy of integration increases
with a denser mesh. A proper weight factor might help, but I do not know
how it can be implemented during the integration of the charge density
file. According to my knowledge, the mesh is created to make tiny volumes
of equal size, within the unit cell. And the charge density is actually the
small charge within that tiny volume.

   If the above is true, I have two inquiries. First, what is the scale
of the charge density plot as drawn in Xcrysden. Secondly, as the
integration of the charge density mesh can not lead to the total charge
contained within the unit cell; what can be the size of a reasonably dense
mesh that produce an acceptable image of charge density plot {specially
around the core}. This is very much important for drawing the charge
density difference of almost exactly similar unitcell with a tiny shift of
a single atom in real space.

   P.S. As Alias Assmann predicted some scale factor, I think this is not
just the volume (the unitcell I used has volume 213.81 Å^3).

Thank you very much, with kind regards,
Prasenjit

Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805

On Thu, Oct 8, 2015 at 7:34 PM, prasenjit roy 
wrote:

> Dear Prof. Laurence Marks and Dr. Gavin Abo,
>
>  I want to obtain the total number of electron in the
> unit cell, by summing over the total charge density within that unitcell
> and then match that number to the "atomic numbers times the respective
> multiplicity". Since WIen2K is full electron code, I expect these two be
> equal.
>
>  I actually used wien2venus.py and generated
> case.rho3d already (with -S option). The system I worked on is :
> Mn6Fe6Si2P4 (total electron 394 in unitcell). When I summed up all the
> densities over the mesh (I chose 74*74*80 points), I obtained ~257050. So,
> what exactly I need to do in order to get 394 electrons? The answer totally
> depends on how Wien2K (and in this case wien2venus.py) write this
> case.rho3d, in which format.
>
> I am copying the head of the case.rho3d file.
>
> --
>
> cell
>
> 11.577350  11.577350  12.430392
>
> 90.00  90.00  120.10
>
> 74  74  80 11.577350  11.577350  12.430392
>
>  1.53087370e+04  1.07070090e+02  1.59715700e+01  4.54635570e+00
> 3.16747870e+00
>
>  1.98851650e+00  1.10770850e+00  5.92331460e-01  3.20779160e-01
> 1.82854040e-01
>
>  1.12909070e-01  7.67608340e-02  5.74585830e-02  4.66722780e-02
> 4.02846880e-02
>
> ..
> It is a hexagonal unitcell, and the lattice parameters are given in Ry.
>
>  I hope, the problem is clear. Kindly help me solve it. Thank
> you again, with kind regards,
> Prasenjit Roy
> Electronic Structures of Materials
> Radboud University
> Nijmegen
> +31 (0) 24 36 52805
>
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