[Wien] Calculation of Properties in Complex Case

[Ricardo Faccio]

Hi Konstantin.   
The supercell command only allows you to generate in a simple way de struct file. After this, you need to initialize the calculation, as usual, and the run lapw until convergence. After this process you will have all the necessary input files for running all the routines you want.  
Regards

ricardo
-------------------------------------------------------------------------
-----   Ing. Quím. Ricardo Faccio
 
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
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       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
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  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
  ----- Original Message ----- 
  From: Konstantin Nefedev 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Monday, June 11, 2007 12:31 PM
  Subject: [Wien] Calculation of Properties in Complex Case


  Dear all,

  I am calculating the antiferromagnetic structure Pnma, after constructing of the supercell struct file with P type of lattice. The programme has defined that it is complex case. 

  The simple copying of case.in2c to case.in2 allows to calculate only electron density.

  How is it possible to calculate properties such as band structure, dos, x-ray specter in complex case?


  Regarding, 
  Konstantin. 


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