File: README

package info (click to toggle)
espresso 6.7-4
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 311,068 kB
  • sloc: f90: 447,429; ansic: 52,566; sh: 40,631; xml: 37,561; tcl: 20,077; lisp: 5,923; makefile: 4,503; python: 4,379; perl: 1,219; cpp: 761; fortran: 618; java: 568; awk: 128
file content (15 lines) | stat: -rw-r--r-- 623 bytes parent folder | download | duplicates (5)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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