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. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > --- > 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 pens?e - Jean Piaget > > > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > No virus found in this message. > Checked by AVG - www.avg.com > Version: 2012.0.1890 / Virus Database: 2108/4681 - Release Date: 12/14/11 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/e5ab5499/attachment-0001.htm
