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Up: LAPW5 (electron density plots)
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Input
An example is given below:
---------------- top of file: case.inc --------------------
0 0 0 1 # origin of plot: x,y,z,denominator
1 1 0 1 # x-end of plot
0 0 1 2 # y-end of plot
3 2 3 # x,y,z nshells (of unit cells)
100 100 # nx,ny
RHO # RHO/DIFF/OVER; ADD/SUB or blank
ANG VAL NODEBUG # ANG/ATU, VAL/TOT, DEBUG/NODEBUG
NONORTHO # optional line: ORTHO|NONORTHO
------------------- bottom of file ------------------------
Interpretive comments on this file are as follows:
- line 1:
- free format
ix, iy, iz, idv The plane and section of the plot is specified
by three points in the unit cell, an origin of the plot, an x-end
and an y-end. The first line specifies the coordinates of the
origin, where x=ix/idv, ...in units of the lattice vectors
(except fc, bc and c lattices, where the lattice vectors of the
conventional cell are used)
- line 2:
- free format
ix, iy, iz, idv coordinates of x-end
- line 3:
- free format
ix, iy, iz, idv coordinates of y-end (The two directions x and
y must be orthogonal to each other unless NONORTHO is selected).
Since it is quite difficult to specify those 3 points for a
rhombohedral lattice, an auxiliary program rhomb_in5 is
provided, which creates those points when you specify 3 atomic
positions which will define your plane. You can find this program
using ``Run Programs Other Goodies'' from WIEN in a BOX.
- line 4:
- free format
nxsh, nysh, nzsh specifies the number of nearest neighbor cells
(in x,y,z direction) where atomic positions are generated
(needs to be increased only for very large plot sections,
and then you also have to increase parameter NNPOS)
- line 5:
- free format
npx, npy specifies number of grid points in plot. npy=1 produces
a file case.rho.oned containing the distance r (from the origin)
and the respective density, which can be used in a
standard x-y plotting program.
- line 6:
- format (2a4)
switch, addsub
switch | RHO charge (or potential) plots, no atomic density
is used (regular case)
DIFF difference density plot (crystalline - superposed
atomic densities), needs file case.sigma (which
is generated with LSTART, see section 6.2)
OVER superposition of atomic densities, needs file
case.sigma
|
addsub | ADD adds densities from units 9 and 11 (if present),
e.g. to add spin-up and down densities.
SUB subtracts density of unit 11 (if present) from that of
unit 9 (e.g. for the spin-density, which is the difference
between spin-up and down densities). This is the default
if this field is blank.
|
- line 7:
- format (3a4)
iunits, cnorm, debug
iunits ATU density (potential) in atomic units
e/a.u.3 (or Ry)
ANG density in e/
(do not use for potentials)
cnorm determines normalization factor
VAL used for files case.clmval,
r2v, vcoul
TOT used for files case.clmsum
debug DEBU debugging information is printed (large output)
- line 8:
- free format
noorth1 | ORTHO (default) enforces directions to be orthogonal
NOORTHO directions can be arbitrary; use this option only
if your plotting program supports non orthogonal
plots.
|
In order to plot total densities or potentials (see cnorm as above)
you have to create lapw5.def using x lapw5 -d, then edit
lapw5.def and insert proper filenames (case.clmval,
case.r2v, case.vcoul) for units 9 and 11, and finally run
lapw5 lapw5.def.
end:lapw5
begin:xspec
Next: XSPEC (calculation of X-ray
Up: LAPW5 (electron density plots)
Previous: Dimensioning parameters
2000-04-11