XCrySDen can visualize vector-field
by arrows.
Technically this is noting else than the extension of
the display of forces acting on atoms. For this reason the
vector field is specified very similar as atomic forces inside the
XSF file. All
that is needed to specify the forces acting on atoms in the
XSF file is to
supplement the appropriate Cartesian coordinates (ATOMS or
PRIMCOORD section) with the three Cartesian force components:
AtomicSymbol X Y Z Fx Fy Fz
But for the vector fields, the dummy atoms (labeled as "X") are
used. Namely, the dummy atoms does not have chemical bonds,
hence a large number of dummy atoms can be locates in the close
region.
The display parameters of the vector's field arrows can be tuned
via the Modify->Force
Settings menu (read
more), while the display of the dummy "atoms" can be modified
via the Modify->Atomic
Radius (read
more), and Modify->Atomic
Color (read
more) menus for the radius and color, respectively.
Here is a dummy example of the specification of the vector field
in the XSF file
(first the atomic structure is specified, and then the vector field
by the dummy "X" atoms):
ATOMS
C 0.0000000000 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 1.2614009982
N 0.0000000000 1.1482466623 -0.6997899990
N 0.0000000000 -1.1482466623 -0.6997899990
H 0.0000000000 2.0265496485 -0.2028169999
H 0.0000000000 -2.0265496485 -0.2028169999
H 0.0000000000 1.1340804828 -1.7049749982
H 0.0000000000 -1.1340804828 -1.7049749982
X 2.000 0.000 2.000 0.010 0.000 0.000
X 1.902 0.618 2.000 0.010 0.003 0.000
X 1.618 1.176 2.000 0.008 0.006 0.000
X 1.176 1.618 2.000 0.006 0.008 0.000
X 0.618 1.902 2.000 0.003 0.010 0.000
X -0.000 2.000 2.000 -0.000 0.010 0.000
X -0.618 1.902 2.000 -0.003 0.010 0.000
X -1.176 1.618 2.000 -0.006 0.008 0.000
X -1.618 1.176 2.000 -0.008 0.006 0.000
X -1.902 0.618 2.000 -0.010 0.003 0.000
X -2.000 -0.000 2.000 -0.010 -0.000 0.000
X -1.902 -0.618 2.000 -0.010 -0.003 0.000
X -1.618 -1.176 2.000 -0.008 -0.006 0.000
X -1.176 -1.618 2.000 -0.006 -0.008 0.000
. . .
And here is how
XCrySDen
displays the vector field (this is merely an "artistic" example):
