[Wien] How to supercell for nanocrystalline La0.8Sr0.2Mn0.8Fe0.2

[Chandrika]

Hi Vinit,
I think you must first make a structure with whole numbers of atoms eg, La4Sr1Mn4Fe1. Then use this structure file to generate supercell (procedure in Wien guide).
Chandrika
  ----- Original Message ----- 
  From: vinit sharma 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Friday, August 17, 2007 2:41 PM
  Subject: [Wien] How to supercell for nanocrystalline La0.8Sr0.2Mn0.8Fe0.2



  Dear Wien users,
  I have the lattice parameter of perovskite sample determined from HPXRD measurements. The sample is nanocrystalline La0.8Sr0.2Mn0.8Fe0.2

  Pressure     a          b          c     volume 
  Ambient           3.896           5.4886           7.795     166.685
  3.8GPa        3.868            5.4388           7.823     164.585
  8.4GPa            3.861           5.3886           7.879      163.945
  10.8GPa      3.851            5.3854            7.883      163.506
  Unit is in Angstrom.

  My problem is how to choose supercells in Wien2K package.

  Please help.

  With kind regards
  Vinit Sharma




       



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