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[abinit-forum] convergence study in abinit


Chronological Thread 
  • From: <venomdi2000@yahoo.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] convergence study in abinit
  • Date: Thu, 31 Jul 2008 17:24:58 +0200

Good night abinit user

I want to ask about study of convegence in paramete acell and ecut in abinit.

From, lecture 2 abinit tutorial, it shows that the value of parameter ecut and
acell can be found by convergence study of atomization energy and the length
of
bond. Tutorial uses Hydrogen as case study. I want to know how to implement
this in another case. hydrogen only has 2 atoms, so it is easy when we try to
see the convergence of length of atomic bond. My case is GaAs which has 8
atoms, so observing length of atomic bond is difficult. Is there another way
for this?

Thank you for the suggestion. I appreciate the help

with regard
Andika
ITB



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