[Wien] Need assistance

2013-05-15 Thread Lawal Mohammed 
Dear Wien2k Community,
I am a new user of Wien2k code. I want to know if it is possible to do 
simulation study of quantum dots using Wien2k. Actually, I am about to start a 
research on quantum dots based materials for intermediate band solar cells. 
Therefore, I really need to know the potential of Wien2k package. Could you 
please help me?
With kind regards
Mohammed Lawal___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Need assistance

2013-05-15 Thread Michael Sluydts 

Hello Mohammad,

It all depends what you want to do. Wien2k is optimal for calculating 
properties of periodic structures, so it is mostly recommended for bulk.


For confinement effects aperiodic code is recommended. However it is 
unlikely you will ever be able to calculate optical properties of 
anything larger than a small cluster aperiodically (extrapolation is of 
course a useful tool).


I myself do use periodic DFT to estimate surface adsorption on colloidal 
quantum dots, so you'll have to pick the right tool for whatever you are 
interested in.



Regards,

Michael Sluydts


Op 15/05/2013 9:37, Lawal Mohammed schreef:

Dear Wien2k Community,
I am a new user of Wien2k code. I want to know if it is possible to do 
simulation study of quantum dots using Wien2k. Actually, I am about to 
start a research on quantum dots based materials for intermediate band 
solar cells. Therefore, I really need to know the potential of Wien2k 
package. Could you please help me?

With kind regards
Mohammed Lawal



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Need assistance

2013-05-15 Thread Luis Ogando 
Hi Mohammed,

   Just complementing Michael's answer, in some cases, the quantum dot is
so "big" that confinement and surface effects can be neglected. If this is
your case, I believe that WIEN2k may be safely used.
   All the best,
Luis



2013/5/15 Michael Sluydts 

>  Hello Mohammad,
>
> It all depends what you want to do. Wien2k is optimal for calculating
> properties of periodic structures, so it is mostly recommended for bulk.
>
> For confinement effects aperiodic code is recommended. However it is
> unlikely you will ever be able to calculate optical properties of anything
> larger than a small cluster aperiodically (extrapolation is of course a
> useful tool).
>
> I myself do use periodic DFT to estimate surface adsorption on colloidal
> quantum dots, so you'll have to pick the right tool for whatever you are
> interested in.
>
>
> Regards,
>
> Michael Sluydts
>
>
> Op 15/05/2013 9:37, Lawal Mohammed schreef:
>
>  Dear Wien2k Community,
> I am a new user of Wien2k code. I want to know if it is possible to do
> simulation study of quantum dots using Wien2k. Actually, I am about to
> start a research on quantum dots based materials for intermediate band
> solar cells. Therefore, I really need to know the potential of Wien2k
> package. Could you please help me?
> With kind regards
> Mohammed Lawal
>
>
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] How to use structeditor

2013-05-15 Thread vishal jain 
Dear all,

I want to make Fe/Co/Al (5 trilayers) multilayer structure on Si(100) using
structeditor, It's possible or not?

Thanks and Regards

Vishal Jain
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] How to use structeditor

2013-05-15 Thread Michael Sluydts 

Hello Vishal,

Everything should be possible in the structeditor, since in the end it 
just represents the structure by a matrix of positions. Some scripting 
may be needed though so be sure to look up some octave/matlab tutorials 
if you're not familiar with it.


You can either use the makesurface function to make slabs of each 
material and then combine them using mergestruct or just matrix 
operations (possibly after moving them with movealla). Alternatively you 
can just make a Si slab with makesurface and start adding to it with 
functions like addatom (and maybe make your own function to add an 
entire layer).


You'll have to use some geometry to make sure everything ends up in the 
right spot though and make sure that you are working in the right 
coordinate system (of the eventual cell, surface.lat2car is a useful 
property there).


Check the helpstruct command to get an idea of what all is possible (and 
after that you can always send another email with more specific questions).



Regards,

Michael Sluydts
Op 15/05/2013 17:28, vishal jain schreef:

Dear all,

I want to make Fe/Co/Al (5 trilayers) multilayer structure on Si(100) 
using structeditor, It's possible or not?


Thanks and Regards

Vishal Jain



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Need assistance

2013-05-15 Thread Lawal Mohammed 
Hi Michael and Luis,
Thank you for the response.

With regards
Mohammed




 From: Luis Ogando 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, May 15, 2013 7:38 PM
Subject: Re: [Wien] Need assistance
 


Hi Mohammed,

   Just complementing Michael's answer, in some cases, the quantum dot is so 
"big" that confinement and surface effects can be neglected. If this is your 
case, I believe that WIEN2k may be safely used.
   All the best,
                    Luis




2013/5/15 Michael Sluydts 

Hello Mohammad,
>
>It all depends what you want to do. Wien2k is optimal for
  calculating properties of periodic structures, so it is mostly
  recommended for bulk.
>
>For confinement effects aperiodic code is recommended. However it
  is unlikely you will ever be able to calculate optical properties
  of anything larger than a small cluster aperiodically
  (extrapolation is of course a useful tool).
>
>I myself do use periodic DFT to estimate surface adsorption on
  colloidal quantum dots, so you'll have to pick the right tool for
  whatever you are interested in.
>
>
>Regards,
>
>Michael Sluydts
>
>
>Op 15/05/2013 9:37, Lawal Mohammed schreef:
>
>Dear Wien2k Community,
>>I am a new user of Wien2k code. I want to know if it is possible to do 
>>simulation study of quantum dots using Wien2k. Actually, I am about to start 
>>a research on quantum dots based materials for intermediate band solar cells. 
>>Therefore, I really need to know the potential of Wien2k package. Could you 
>>please help me?
>>With kind regards
>>Mohammed Lawal
>>
>>
>>
>>
>>
>>___
Wien mailing list Wien@zeus.theochem.tuwien.ac.at 
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST 
at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
>
>___
>Wien mailing list
>Wien@zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>SEARCH the MAILING-LIST at:  
>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Structeditor related

2013-05-15 Thread vishal jain 
Dear All

I try to test ag.struct file for learn use of structeditor tool
I found following error

octave:1> s=loadstruct("ag.struct")
octave:2> showstruct(s),
sh: 1: tcsh: not found
octave:3>

Thanks and Regards

Vishal Jain
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html