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Next: XSPEC (calculation of X-ray Up: LAPW5 (electron density plots) Previous: Dimensioning parameters

   
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
switchRHO   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
addsubADD   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/ ${\mbox{\AA}}^3$ (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
noorth1ORTHO  (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 up previous contents
Next: XSPEC (calculation of X-ray Up: LAPW5 (electron density plots) Previous: Dimensioning parameters

2000-04-11