[Wien] Supercell problem of Al2O3

Udai Verma upv at airtelbroadband.in
Thu Aug 2 07:47:09 CEST 2007


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




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