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Vacancy-formation energy with abinit


Chronological Thread 
  • From: homegchiche@yahoo.fr
  • To: forum@abinit.org
  • Subject: Vacancy-formation energy with abinit
  • Date: Wed, 8 Oct 2003 16:26:38 +0200

Dear Abinit users,
Thank you for your answers and your help for my last question.
I have another question about the study of vacancy with abinit. I would like
to know if the present code could give directly self consistent
Vacancy-formation energy.

I know that one can calculate them with (for exemple) the formulation given
in the following paper ( PRB, 51, 9526 (1995)) which needs more CPU time to
converge the supercell with and without vacancy.
I also would like to know if there is abinit tutorials about this subject
Thanks for your time and your help
Sincerly yours,
Megchiche



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