[Wien] Supercell problem of Al2O3

[swati chaudhury]

Dear verma,
  Thanks for your suggestion.
  But actually my question was not clear to you.I want to know how can I change the structure in hexagonal form from rhombohedral ? ( Directly,rhombohedral supercell creation is not possible  in Wien).
  Please help me.
  swati

Udai Verma <upv at airtelbroadband.in> wrote:
            Dear Swati,
  u have run the x supercell script to generate the super.struct file if yes than in that case ur input.struct file will change according to ur input supercell parameter.
  If u have done this give me the detail of ur input  struct file before supercell run and after supercell run.

    ----- Original Message ----- 
  From: swati chaudhury 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Wednesday, August 01, 2007 9:51 PM
  Subject: [Wien] Supercell problem of Al2O3
  

  Dear all Wien users,
   I am a new Wien user.I want to calculate  Al2O3 supercell with  vacuum slab in Wien2k.Basic inputs for ground state calculation of Al2O3(rhombohedra system) are given below:
   
     Space group: 167 R-3c
  Cell parameters: 4.7626  4.7626  13.0032 ; 90.00 90.00  90.00
   
  Positions: 
  Al: 0.14807920  0.14807920   0.14807920
   
       0.64807920 0.64807920   0.64807920
       0.35192080   0.35192080  0.35192080
   
       0.85192080  0.85192080  0.85192080
   
  O: 0.9437520  0.5562480  0.250000
      0.5562480  0.250000    0.9437520
     0.250000   0.9437520   0.5562480
    0.0562480   0.4437520   0.750000
    0.4437520  0.7500000   0.0562480
    0.7500000  0.0562480  0.9437520
   
  I have to change the struct file in hexagonal form to produce the supercell in Wien.I have tried several times with diff inputs. But space group does not support. I chages from its original value(167 R-3c) to diff one.
   
  Please help me.
   
  swati
   
   
    
---------------------------------
  5, 50, 500, 5000. Store N number of mails in your inbox. Click here.     
---------------------------------
    
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


       
---------------------------------
 Why delete messages? Unlimited storage is just a click away.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070804/9f04cff2/attachment.html