quantum-espresso

History

giannozz f0a6f2301a Examples updated (but not verified) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4842 c92efa57-630b-4861-b058-cf58834340f0		2008-04-29 10:40:04 +00:00
..
reference	Examples updated (but not verified)	2008-04-29 10:40:04 +00:00
README	New example: CP with Wannier functions (contributed by Manu Sharma)	2004-07-20 13:59:08 +00:00
run_example	Added a check on the exit status of each job executed by the script using	2007-03-19 02:56:29 +00:00

README

This example shows how to use cp.x to calculate Wannier functions and
to perform dynamics with an external electric field.
(contributed by Manu Sharma)

The first calculation runs a cp with Wannier functions and generates
from scratch the Wannier orbitals for a water molecule.

The second calculation then applies an electric field in the
z-direction to this water molecule. The molecule should oscillate
about the applied electric field.