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[abinit-forum] how to calculate the enthalpy barrier at different pressure?


Chronological Thread 
  • From: <tomblister@hotmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] how to calculate the enthalpy barrier at different pressure?
  • Date: Sat, 6 Jun 2009 06:47:38 +0200 (CEST)

Dear Sir,
I'd like to use abinit to calculate the enthalpy barrier, so I have to relax
the system at each c/a ratio to obtain the corresponding enthalpy. With phase
transformation involved, which 'optcell' choice should I use? and how to do
the
calculation?

sincerely,
tom
6/6/2009



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