samples/bond-order/Readme.txt

These are sample files used to test the bond order parameter
code in StaticProps.  Perfect SC, BCC, FCC, HCP, and Icosahedral
clusters have known analytic values for the bond order parameter
and the files in this directory can be used to make sure the
correct values are being computed.  The central atom in each
cluster is a copper atom, so the proper way to run the tests would
be a command like:

  $(OOPSE_HOME)/bin/StaticProps --bo -i bcc.md --rcut=9 --sele1="select Cu"

legend:

  hcp.md = Hexagonal Close Packed structure
  bcc.md = Body Centered Cubic structure
  fcc.md = Face Centered Cubic structure
  sc.md  = Simple Cubic structure
  icosahedron.md  = Icosahedral cluster
  tet.md  = Tetrahedral cluster

(Cu atoms are located at (0,0,0), and Au atoms
surround Cu in the clusters.)
Revision:	1102
Committed:	Thu Dec 21 20:50:45 2006 UTC (18 years, 7 months ago) by gezelter
Content type:	text/plain
Original Path:	*trunk/samples/bond-order/Readme.txt*
File size:	796 byte(s)
Log Message:	new ideal structures
#	User	Rev	Content
1	gezelter	1101	These are sample files used to test the bond order parameter
2	gezelter	1102	code in StaticProps. Perfect SC, BCC, FCC, HCP, and Icosahedral
3	gezelter	1101	clusters have known analytic values for the bond order parameter
4			and the files in this directory can be used to make sure the
5			correct values are being computed. The central atom in each
6			cluster is a copper atom, so the proper way to run the tests would
7			be a command like:
8
9			$(OOPSE_HOME)/bin/StaticProps --bo -i bcc.md --rcut=9 --sele1="select Cu"
10	gezelter	1102
11			legend:
12
13			hcp.md = Hexagonal Close Packed structure
14			bcc.md = Body Centered Cubic structure
15			fcc.md = Face Centered Cubic structure
16			sc.md = Simple Cubic structure
17			icosahedron.md = Icosahedral cluster
18			tet.md = Tetrahedral cluster
19
20			(Cu atoms are located at (0,0,0), and Au atoms
21			surround Cu in the clusters.)