quantum-espresso

History

Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script Note: some trailing blanks have been removed as well by the script I used. Use "git diff -b" to see only the true changes.		2022-09-03 11:53:33 +02:00
..
reference	cluster_example was still containing references to obsolete variables	2017-12-06 05:52:59 +00:00
README	Obsolete reference to nonexistent variables removed	2012-08-18 05:48:25 +00:00
run_example	Obscure line present in all examples replaced with a much simpler one.	2022-09-03 11:53:33 +02:00

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 is assume_isolated in namelist SYSTEM