quantum-espresso

History

degironc 4c1a5e47c8 variables nelec, nelup and neldw removed from input now only tot_charge, tot_magnetization (REAL!) and multiplicity are available. documentation updated inputs in examples, tests and cptest updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5949 c92efa57-630b-4861-b058-cf58834340f0		2009-09-18 13:30:27 +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	variables nelec, nelup and neldw removed from input	2009-09-18 13:30:27 +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.