Re: [Wien] problem while plotting Electron density of othorhombic structure

[Tomas Kana]

Dear GM Rai, 

will you please send me your directory with the case LiGaTe? 


I will try to run x lapw5 manually from terminal.

Tomas 

"

Dear Tomas,



Thanks, for your kind reply, we tried for 3 3 3, but the result is same. 




Actually, we have made good orthorhombic structure of LaMnO3, as well as 
tetragonal structure of  LiGaTe. We optimized and run SCF successfully. In 
the Task, We can easily calculate band structure and density of states. But 
we didn't get results for electron density. Whenever, we plot it after all 
the process, this message appears, "Download hardcopy in PostScript format" 
and when we click it, a message appear.




Error, file does not found or temporary file does not exist.  




PS: The above message does not come for cubic structure.




Regards




On Tue, Nov 8, 2016 at 2:19 PM, Tomas Kana  wrote:
"

Dear GM Rai, 

Would you specify more what the problem is? 

The data in your case.in5 indicate that the origin 

is in (0 0 0),  first end  in (0 1 0) and second end in (1 0 1).

This should work for an orthorhombic structure, too, 

for the numbers (the tree nominators and the fourth 

denominator) specify direct coordinates of the points on your plane.

Maybe try number of shells 

3 3 3 

instead of 

3 2 3

Tomas 




"



Dear Wien2k user,



I am facing trouble to plot electron density of orthorhombic structure. I 
can easily plot electron density for cubic structure having following 
planes,




0 0 0 1

0 1 0 1

1 0 1 1

3 2 3




Any one suggest me the planes for orthorhombic structure,




Regards 



-- 


Dr. G. Murtaza








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-- 


Dr. G. Murtaza
Assistant Professor 
Centre for Advanced Studies in Physics, 1-Church road
G.C University, Lahore, Pakistan.
Mobile# +92-3214263536
Office# +92(42)99210938, Ext. 120




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Re: [Wien] problem while plotting Electron density of othorhombic structure

[GM RAI]

Dear Tomas,

Thanks, for your kind reply, we tried for 3 3 3, but the result is same.

Actually, we have made good orthorhombic structure of LaMnO3, as well as
tetragonal structure of  LiGaTe. We optimized and run SCF successfully. In
the Task, We can easily calculate band structure and density of states. But
we didn't get results for electron density. Whenever, we plot it after all
the process, this message appears, "Download hardcopy in PostScript format"
and when we click it, a message appear.

Error, file does not found or temporary file does not exist.

PS: The above message does not come for cubic structure.

Regards

On Tue, Nov 8, 2016 at 2:19 PM, Tomas Kana  wrote:

> Dear GM Rai,
>
> Would you specify more what the problem is?
>
> The data in your case.in5 indicate that the origin
>
> is in (0 0 0),  first end  in (0 1 0) and second end in (1 0 1).
>
> This should work for an orthorhombic structure, too,
>
> for the numbers (the tree nominators and the fourth
>
> denominator) specify direct coordinates of the points on your plane.
>
> Maybe try number of shells
>
> 3 3 3
>
> instead of
>
> 3 2 3
>
> Tomas
>
>
>
> Dear Wien2k user,
>
> I am facing trouble to plot electron density of orthorhombic structure. I
> can easily plot electron density for cubic structure having following
> planes,
>
> 0 0 0 1
> 0 1 0 1
> 1 0 1 1
> 3 2 3
>
> Any one suggest me the planes for orthorhombic structure,
>
> Regards
>
> --
> Dr. G. Murtaza
>
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> wien@zeus.theochem.tuwien.ac.at/index.html
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>


-- 
Dr. G. Murtaza
Assistant Professor
Centre for Advanced Studies in Physics, 1-Church road
G.C University, Lahore, Pakistan.
Mobile# +92-3214263536
Office# +92(42)99210938, Ext. 120
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Re: [Wien] problem while plotting Electron density of othorhombic structure

[Nacir GUECHI]

Hi.u can use Xcrysden to select any plane for plotting its electron density. 

regards
 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Lundi 7 novembre 2016 12h34, GM RAI  a écrit :
 

 Dear Wien2k user,
I am facing trouble to plot electron density of orthorhombic structure. I can 
easily plot electron density for cubic structure having following planes,
0 0 0 10 1 0 11 0 1 13 2 3
Any one suggest me the planes for orthorhombic structure,
Regards 

-- 
Dr. G. Murtaza


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[Wien] problem while plotting Electron density of othorhombic structure

[GM RAI]

Dear Wien2k user,

I am facing trouble to plot electron density of orthorhombic structure. I
can easily plot electron density for cubic structure having following
planes,

0 0 0 1
0 1 0 1
1 0 1 1
3 2 3

Any one suggest me the planes for orthorhombic structure,

Regards

-- 
Dr. G. Murtaza
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