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quantum-espresso/examples/example26
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ballabio ea834b435e Added new example (contributed by Yosuke Kanai) on using cp.x with the 
string method (SMD) to find minimum energy path (MEP). [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1492 c92efa57-630b-4861-b058-cf58834340f0
 		2004-12-01 15:14:45 +00:00
..
reference Added new example (contributed by Yosuke Kanai) on using cp.x with the 2004-12-01 15:14:45 +00:00
README Added new example (contributed by Yosuke Kanai) on using cp.x with the 2004-12-01 15:14:45 +00:00
run_example Added new example (contributed by Yosuke Kanai) on using cp.x with the 2004-12-01 15:14:45 +00:00

README 

This example shows how to run cp.x to do String method (SMD) to find
the minimum energy path (MEP).

To used this method, one must know the initial and the final state.
They should be obtained using regular CPMD optimization before running
the SMD.

The example first optimize the electronic degrees of freedom of the
string, and then start SMD optimization to find the MEP, sequentially.

Details can be found in JCP 121, 3359 (2004). 

Contributed by Yosuke Kanai