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Minimum Energy Path and Nudge Elastic Band Method


Chronological Thread 
  • From: Stephan Kremers <kremers@physik.rwth-aachen.de>
  • To: forum@abinit.org
  • Subject: Minimum Energy Path and Nudge Elastic Band Method
  • Date: Tue, 12 Sep 2006 12:46:22 +0200

Dear Sir or Madam,

currently we are investigating alloys and their different phases. In this context we want to learn more about Engery barriers and Minimum Energy Pathes (MEP) between diffent stable configurations. The question is:

In the current or in future versions of abinit, is there any possibillity to use methods like the Climbing Image Nudge Elastic Band Method (NEB) ?

Regards
Stephan Kremers




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