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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 | 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.
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