Next: LAPW3 (X-ray structure factors)
Up: SPAGHETTI (energy bandstructure plots)
Previous: Dimensioning parameters
Input
An example is given below:
----------------- top of file: case.insp -------------------
-15.0 10.0 2 5.0 9 # EMIN, EMAX(in), UNITS (1:Ry, 2:eV),
major,minor ticks
14.0 12.5 # Size of plot (x,y) in [cm]
3.0 3.0 # Origin offset [cm]
1.0 # character height
0.58241 # E-Fermi (set to 999. to ignore)
20 25 # band indices for ``character plotting``
0 9 0.4 # jatom, jtype, size factor
for ``character plotting``
------------------- bottom of file ------------------------
Interpretive comments on this file are as follows:
- line 1:
- free format
emin, emax, iunits, eincr, mtick
emin energy minimum of plot, units in Ry or eV (with
respect to Ef) depending on ``iunits``
emax energy maximum of plot (see above)
iunits |
1 energies in Ry (internal scale)
2 energies in eV with respect to Ef
|
eincr energy increment where y-axis labels are printed (major ticks)
mtick number of minor ticks of y-axis
- line 2:
- free format
xsize,ysize
xsize plotsize in x direction (cm)
ysize plotsize in y direction (cm)
- line 3:
- free format
xoffset, yoffset
xoffset x offset (in cm) of origin of plot
yoffset y offset (in cm) of origin of plot
- line 4:
- free format
charh scaling factor for size of labels
- line 5:
- free format
efermi Fermi energy (Ry); look it up from the respective
case.scf file. If set to 999., Ef is not
plotted (and iunits=2 cannot be used!)
- line 6:
- free format
nband1, nband2 lower and upper band index for bands which should
show ``band-character plotting`` (if case.qtl is
present and the proper switch is set, see below). In addition the
corresponding x and y coordinates are written to file
case.spaghetti_ene (which can be used for plotting
with an external xy-plotting program).
- line 7:
- free format
jatom, jcol, jsize
jatom | If a case.qtl file is present, jatom
indicates the atom whose character (selected by jcol) is used for
``band-character plotting`` (dots are replaced by circles with
radii proportional to the corresponding weight). If set to zero or
if case.qtl is not present, ``band-character
plotting`` does not occur.
|
jcol | specifies the column to be used in the respective
QTL-file. 1 means total, 2 ...s, 3 ...p, ...The further
assignment depends on the value of ISPLIT set in case.struct.
(ignored for jatom=0)
|
jsize | size factor for radii of circles used in ``band-character
plotting''
|
- if line 7 is repeated, averaging of QTLs for degenerate states
is performed (useful in SO-calculations).
end:spaghetti
begin:lapw3
Next: LAPW3 (X-ray structure factors)
Up: SPAGHETTI (energy bandstructure plots)
Previous: Dimensioning parameters
2000-04-11