[Pw_forum] how to construct supercell for an fcc crystal compound

[Arles V. Gil Rebaza]

Dear Bamidele Ibrahim:
you can use VESTA program, it's a beatiful and friendly program to see
crystal structures and make supercell, this program save the atomic
positions in XYZ format. Furthermore, run on linux and win..!

http://www.geocities.jp/kmo_mma/crystal/en/download-vesta.html

Best.

Arles V. Gil Rebaza
IFLP - Argentina


2011/12/15 Alex Shearer <alex124678 at nc.rr.com>

>  If you know the form of the basic repeating unit (The un-doped zincblende
> structure would be a good place to start), it may be useful to use a
> molecule building program that has tools designed for periodic systems. I
> have had success with gaussview; the GUI is relatively intuitive and the
> coordinates stored in the .com file of the supercell you create can be
> copied directly into the corresponding section of the PW script (though be
> mindful of what length units are being used). The key to gview is the PBC
> (periodic boundary conditions) menu; there are several tutorials online
> with detailed instructions regarding this part of the program. If gaussview
> isn't available, I have heard good reviews of other programs that may have
> similar or even better features - the one that comes to mind is Avogadro
> but I'm sure there are others too.
>
>  All that being said, I agree with professor Baroni that trying the
> construction by hand is educational; as a new user of QE I tried by hand a
> couple times for different crystal faces before 'cheating' and using a
> program.
>
> Best of luck,
>
> Alex Shearer
> C.B. Harris Group
> University of California, Berkeley
>
>
>
>
> On 12/15/2011 1:11 AM, Stefano Baroni wrote:
>
> The same way you would "by hands". First draw (physically with pencil and
> paper, or just mentally if you have a good 3D imagination) a zincblende
> crystal structure with many unit cells repeated in the three dimensions.
> Give different atoms different colors. ZnSe can be colored with just two
> colors (say, green and red, plus possibly black to draw bonds). Then
> highlight the atoms that you want to turn into impurities using a different
> color (say, blue), arranging them in periodic array (i.e. one every
> 2/3/you-name-it elementary cells). Which crystal structure has the
> artificial crystal you have built? The unit cell of this artificial crystal
> will be your unit cell: it will contain many atoms ... Do it by yourself:
> you will learn a lot ... (and it may be fun!) - SB
>
>  On Dec 15, 2011, at 9:19 AM, bamidele ibrahim wrote:
>
>   Dear all,
>    I have been working on series of zinc blende semiconductors materials
> in recent time.
>  I am now interested in doping some of the compound with differents
> element in other to alter
> the crystal structures(i.e introducing impurities). I know i need to build
> a supercell for my compound but,
>  i don't understand how to do it. I went through all the examples files,
> but none was able to give the information. I will
> be delighted if you can all come to my aid. for example ZnSe with atomic
> position of (0,0,0) and (0.25,0.25,0.25).
>  How do i build a supercell for this compound?
>
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
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>
>   ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
>  La morale est une logique de l'action comme la logique est une morale de
> la pensée - Jean Piaget
>
>
>
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-- 
###--------->   Arles V.   <---------###
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