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Re: Re: [abinit-forum] amorphous SiO2


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  • From: paul.boulanger@umontreal.ca
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] amorphous SiO2
  • Date: Wed, 2 May 2007 12:16:22 +0200

Hi again,

After a more careful study of your input file, I think I have found the
problem. I plotted your structure with Jmol and found that the oxygen atoms
all packed together (well atoms 3,4,5). If you calculate the distance between
atom 4 and 5 we get 0.48 angstrom.

The atoms being very close, the forces most be huge. Hence, when Abinit tries
to relax your structure, it moves the atoms very far away form each other.
Your cell litteraly explodes. Pierre-Matthieu tried your input file and after
8 Broyden steps the atoms had 10^5 bohr between them.

I suggest finding better initial atomic positions (remember viewing your
input structure as many benefits). On another hand, Pierre-Matthieu suggested
doing molecular dynamics with a very small time step, to avoid this problem.
Unfortunatly, I don't know much about this.

Paul


  • Re: Re: [abinit-forum] amorphous SiO2, paul . boulanger, 05/02/2007

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