[Wien] electron density plot

[mohamadreza sahmani]

Dear Wien2k developers and users
I want to plot electron density (2D) of a structure by XCrysDen.
After following the procedure given in wien2k user guide, just a
"Thermometer" Box appears. I want a plot like those depicted in Koller
et al. (2011) [Merits and limits of mBJ exchange potential]
Thanks
Reza Sahmani, University of Mohaghegh, Iran
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[Wien] electron density plot

[Martin Kroeker]

Also make sure that you have switched on the right "lighting mode" in
xcrysden (check the FAQ at www.xcrysden.org)
-- 
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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[Wien] Electron density plot

[Mojtaba Zareii]

Hi Dear Prof. Blaha and Wien2k users
I used Wien2k in order to study electronic structure of  heusler
alloys (Co2TiAl). I wanted to draw  the  electron density plot(3D) for
spin up &down separately( within two separate figures: up & dn), but
I don?t know which switch should be used to implement this purpose. I
choosed ?ADD? switch in file ?case.in5? that plots sum of up & down
electron density , but it is identical for up and down spin electrons.
Could you please help me with this question ?
Thank You
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[Wien] Electron density plot

[larbi larbi]

hi
If you want to draw  the  electron density plot (3D ) with Xcrysden for spin up 
rename or delete case.clmvaldn? 
because xcrysden? subtracts density of? case.clmvaldn from that of?  
case.clmvalup (SUB option) or adds densities from case.clmvaldn and 
case.clmvalup (ADD option) so for single spin density one of two files 
(case.clmvaldn and case.clmvalup)? must be removed or renamed 
regards





  
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[Wien] electron density plot

[shameem banu]

Dear Prof. Blaha,

I request you to kindly provide me the input for the electron density plot for 
the cubic structure along 100, 110 and 111 directions.Also?explain how to 
arrive 
at the?x-end and y-end details with respect to the origin.
I shall be grateful to you if you answer me as soon as possible.
thank you.

Dr.I.B.Shameem Banu
Professor and Head
Department of Physics
B.S.Abdur Rahman University
Vandalur, Chennai -48
Off : 044-22751347 Ext:256,257
?
H/P:9444642535
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[Wien] electron density plot

[muniroh]

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[Wien] electron density plot

[muniroh]

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[Wien] electron density plot

[zhao]

Table 4.2 on page 35 of WIEN's usersguide has told you what you need in
order to calculate the electron density with LAPW5 program. 

Zhao


? 2008-05-21?? 21:34 -0700?muniroh???
> Dear wien users,
> Although sound quite silly, but can any one tell me exactly as how to
> electron density calculated? Which input and output files are related?
> Thanks in advance..
> 
> regards,
> zira
> 
> 
> 
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[Wien] electron density plot

[Georg Eickerling]

You might also try Xcrysden to run the 
density calculations (File-> Open 
WIEN2K-> Calculate and Render Density). 
This is also the way to go if you want 
to calculate 3D grids of the electron 
density.

regards,

Georg


muniroh schrieb:
> Dear wien users,
> Although sound quite silly, but can any one tell me exactly as how to 
> electron density calculated? Which input and output files are related?
> Thanks in advance..
> 
> regards,
> zira
> 
> 
> 
> 
> 
> ___
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 

Dr. Georg Eickerling
Universitaet Augsburg
Institut fuer Physik
Lehrstuhl fuer Chemische Physik und 
Materialwissenschaften
Universitaetsstr. 1
86159 Augsburg

E-Mail: 
georg.eickerling at physik.uni-augsburg.de
Phone:  +49-821-598-3354
FAX:+49-821-598-3227
WWW:http://www.physik.uni-augsburg.de/cpm/
=

[Wien] electron density plot help

[Mamta Chauhan]

 Dear users,

I am new to calculate electron density plot. Please tell me the procedure
how to plot electron density and suggest me some tips.

Although, we tried our level best but were not able to see the preview in
xcrsden.

Thanks,
mamta
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Re: [Wien] electron density plot

[tran]

Maybe you need to select an appropriate range of values
for the electron density.

On Sat, 8 Feb 2014, mohamadreza sahmani wrote:


Dear Wien2k developers and users
I want to plot electron density (2D) of a structure by XCrysDen.
After following the procedure given in wien2k user guide, just a
"Thermometer" Box appears. I want a plot like those depicted in Koller
et al. (2011) [Merits and limits of mBJ exchange potential]
Thanks
Reza Sahmani, University of Mohaghegh, Iran
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Re: [Wien] electron density plot

[Víctor Luaña Cabal]

On Sat, Feb 08, 2014 at 11:51:41PM +0330, mohamadreza sahmani wrote:
> Dear Wien2k developers and users
> I want to plot electron density (2D) of a structure by XCrysDen.
> After following the procedure given in wien2k user guide, just a
> "Thermometer" Box appears. I want a plot like those depicted in Koller
> et al. (2011) [Merits and limits of mBJ exchange potential]
> Thanks
> Reza Sahmani, University of Mohaghegh, Iran

Dear Reza,

Electron density in crystals, QTAIM analysis, electron density laplacian,
Bader topology. maybe you will find useful the critic2 code. Look
.

Best regards,
Víctor Luaña
--
 \|/
|^.^|
+---!OO--\_/--OO!--+---
!Dr.Víctor Luaña   !
! Departamento de Química Física y Analítica   !
! Universidad de Oviedo, 33006-Oviedo, Spain   !
! e-mail:   vic...@fluor.quimica.uniovi.es !
! phone: +34-985-103491  fax: +34-985-103125   !
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 Instititional email: 
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Re: [Wien] electron density plot help

[Yasir Ali]

First run or click "x lapw2"
then edit " case.in5" and select your desirable plane. If you go through 
default values it still work.
then run or click on "x lapw5"
finally click on "rhoplot" and select contour or 3d plot and click on "plot 
electron densiity plot"


 

Regards: 
Yasir Ali
yasiralikhan...@yahoo.com



 From: Mamta Chauhan 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, May 22, 2013 2:21 PM
Subject: [Wien] electron density plot help
 


 Dear users,

I am new to calculate electron density plot. Please tell me the procedure how 
to plot electron density and suggest me some tips. 

Although, we tried our level best but were not able to see the preview in 
xcrsden.

Thanks,
mamta

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[Wien] Electron density plot in 111&110 plane.

[Krishnaveni. S]

Dear Wien 2k users.
I am working on Heusler alloys.To plot electron density for 100 plane is
given user guide.Without using X_Crysden,how to change case.in5 file to
plot electron density for 110,&111plane.
Thanks all in advance.
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Re: [Wien] Electron density plot in 111&110 plane.

[Gavin Abo]

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08516.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08572.html

On 10/3/2017 3:14 AM, Krishnaveni. S wrote:

Dear Wien 2k users.
I am working on Heusler alloys.To plot electron density for 100 plane 
is given user guide.Without using X_Crysden,how to change case.in5 
file to plot electron density for 110,&111plane.

Thanks all in advance.

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