[Pw_forum] how to optimize the lattice parameters of monoclinic structure ?

Fatma Litimein flitimein at yahoo.fr
Mon Jul 7 21:22:02 CEST 2008


Dear PWscf users,       I have a question about optimization of an monoclinic  structure, so to do that have I to optimize c/a, V, b/a, V, ...., beta, V,  in SCF manner until convergence of the structure or can I  perform just one c/a, b/a, V optimization ? How can I to optimize i.e. beta angel? Any comments are welcome. 
  Thank you in advance 






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Fatma Litimein 
Computational Materials Science Laboratory,
Physics Department, University of Sidi Bel Abbes
Sidi Bel Abbes, 22000 - Algeria
Tel:+213 48-54-95-46 Fax:+213 48-54-19-28 flitimein at yahoo.fr
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