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Re: Re: [abinit-forum] geometry optimization


Chronological Thread 
  • From: xd0533@163.com
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] geometry optimization
  • Date: Mon, 11 Jun 2007 09:38:41 +0200

dear PMA;
I tried HGH pseudopotentials.Its ecut is very high.For different ecut(I
choose ecut from 60 to 100),the total energy is in big difference(2eV).The
total energy is changeable all the time.It is hard to converge in ecut.Higher
ecut,more time.So,I give up HGH pseudopotentials.
I saw the parameter strfact.But its explaination is simple.I don't
understand it.Can you show me how to settle the parameter?Thank you!
Best wishes!
xiang



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