&inputpp
prefix='graphene',
outdir='./work/'
plot_num=0
/
&plot
iflag=2
output_format=7
fileout='charge.xsf'
x0 = 0.0, 0.0, 0.0
e1 = 2.0, 0.0, 0.0
e2 = 0.0, 2.0, 0.0
nx = 100
ny = 100
/
Charge density
To get the charge density, we can reuse the nscf calculation, which was done in the last page. We need to do pp.x calculation, or the post processing run, using the lines shown in the left. You can use the input (plt file) as shown below. You can obtain the figure as shown below.
Note that, when taking iflag=3 and output_format=5, we can get the output data for xcrysden.
#!/usr/local/bin/gnuplot -persist
# Last modified: 2014/02/20 20:33
set terminal postscript eps enhanced color 28 lw 2
set output "charge.eps"
set pm3d map
set size square unset xtics unset ytics set cbtics 0.1 s
et cbrange [0:0.35]
set palette rgbformulae 33,13,10
splot 'charge.dat'
Show where are carbon atoms located in this figure. Where is the C=C bond?