Format of EAM Potential
There are two format for EAM potential used in DYNAMO 86
"setfl" format:
Line 1 ~ 3 : comments
Line 4 : ntypes
Line 5 : nrho drho
nr dr rcutoff
Line 6 : ielem(i) amass(i)
blat(i) lat(i)
Line 7 : embedding function
...
Line x : ielem(j) amass(j)
blat(j) lat(j)
Line x+1 : embedding function
...
Line y : electron density
...
Line p1 : pair potential between type1 and type1
...
Line p2 : pair potential between type2 and type1
...
Line p3 : pair potential between type2 and type 2
...
Note:
ntypes
: number of element types in the
potential
nrho
: number of points for
the electron density
drho
: increment of electron
density
nr
:
number of points for the pair potential
dr
:
increment of inter-atomic distance
rcutoff
: cut-off distance
ielem(i) :
atomic number for element(i)
amass(i) :
atomic mass for element(i)
blat(i)
: lattice constant for elemnent(i)
lat(i)
: lattice type for
element(i)
"funcfl" format:
Line 1 : comments
Line 2 : ielem amass
blat lat
Line 3 : nrho drho nr dr
rcutoff
Line 4 : embedding function
...
Line x' : pair potential
...
Line y' : electron density
...
Note:
nrho
: number of points for
the electron density
drho
: increment of electron
density
nr
:
number of points for the pair potential
dr
:
increment of inter-atomic distance
rcutoff
: cut-off distance
ielem
: atomic number for this
element
amass
: atomic mass for this element
blat
: lattice
constant for this elemnent
lat
:
lattice type for this element
The pair potential is in the format of r · p(r), where, r is inter-atomic distance, p(r) is the real pair potential. This format is chosen for computational purpose when using code like DYNAMO.
Copyright © 2000, Computational Materials Science Group at ASU, All rights reserved.
email: yhl@bilbo.eas.asu.edu