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problems with structural optimization of Large system


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  • From: liangjunwu630@yahoo.com.cn
  • To: forum@abinit.org
  • Subject: problems with structural optimization of Large system
  • Date: Sat, 25 Dec 2004 07:10:11 +0100

Dear users,

are there any robust methods and parameters in abinit for structural
optimization of Large system?
i use the ionmov=2 and optcell=0 in relaxing a big cell with about 200 atoms,
but the program runs too slow ( two steps / five days ) !!

Thanks very much!


  • problems with structural optimization of Large system, liangjunwu630, 12/25/2004

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