quantum-espresso

History

giannozz eb7b5e7fdb Names of PAWsets modified according to the naming convention git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7893 c92efa57-630b-4861-b058-cf58834340f0		2011-06-23 09:59:07 +00:00
..
reference	first implementation of Martyna-Tuckerman method to decouple periodic	2009-09-09 12:59:40 +00:00
README	first implementation of Martyna-Tuckerman method to decouple periodic	2009-09-09 12:59:40 +00:00
run_example	Names of PAWsets modified according to the naming convention	2011-06-23 09:59:07 +00:00

README

This example shows how to use pw.x to calculate propeties of isolated
systems decoupling periodic images by using Martyna-Tuckerman approach
with truncated coulomb interaction.

Three simple systems are considered:
1) a N atom. 
2) a NH4+ ion.
3) a water molecule.

The calculations are performed in a SC cell of dimension 16 bohr It
is possible to explore convergence of the results w.r.t. box size by
editing the script and addind/modifying the variable called BOX_SIZE_LIST.
Values for BOX_SIZE_LIST = " 12 16 20 24" are provided in the reference

Relevant variables in pw.x input are do_ee in namelist SYSTEM and
which_compensation in namelist EE.