Solution LAB2 guanine 4

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An example of input file for pp.x to plot the HOMO of guanine (pp_HOMO.in) follows:

&INPUTPP
   prefix="guanine_DFT"
   outdir="./SCRATCH"
   plot_num=7
   filplot = "wfc_HOMO.pp"
   kband=28
   kpoint=1
   lsign=.true.
/
&PLOT
   nfile=1
   filepp(1)="wfc_HOMO.pp"
   iflag=3
   output_format=5
   fileout="wfc_HOMO.xsf"
/

by running as

 pp.x < pp_HOMO.in > pp_HOMO.out

should produce as output the file wfc_HOMO.xsf that can be plotted using xcrysden.

Here is a sketch of the guanine HOMO isosurface: