Create the file TiC.klist_band:
cp $WIENROOT/SRC_templates/fcc.klist TiC.klist_band
or using XCRYSDEN
Calculate Eigenvalues:
x lapw1 -band
Calculate Partial Charges:
x lapw2 -band -qtl
Edit TiC.insp:
### Figure configuration
5.0 3.0
# paper offset of plot
10.0 15.0
# xsize,ysize [cm]
1.0 4
# major ticks, minor ticks
1.0 1
# character height, font switch
1.1 2 4
# line width, line switch, color switch
### Data configuration
-25.0 15.0 2
# energy range, energy switch (1:Ry, 2:eV)
1 0.74250
# Fermi switch, Fermi-level (in Ry units)
1 999
# number of bands for heavier plotting 1,1
0 1 0.02
# jatom, jtype, size of heavier plotting
Fermi switch:
0...no line
1...solid line
2...dashed line
3...dotted line
Line switch:
0...dots
1...lines
2...lines and open circle
3...lines and filled circles
Color switch (re-define your colors in defins.f)
0...black
1...one-color plot
2...three-color plot
3...multi-color plot
4...multi-color plot, one color for each irr. representations
Font switch:
0...no text
1...Times and Symbol
2...Times, Symbol, and Times-Italic
3...Helvetica, Symbol, and Helvetica-Italic
4...(include your own fonts in defins.f)
Calculate Bandstructure:
x spaghetti
Plot Spaghetti:
using w2web