Solution LAB2 guanine 4: Difference between revisions
Jump to navigation
Jump to search
Created page with " * Back to the previous page: Electronic properties of isolated molecules#Exercise 4 An example of input file for <code>pp.x</code> to plot the HOMO of guanine (pp_HOMO.i..." |
No edit summary |
||
| Line 25: | Line 25: | ||
should produce as output the file <code>wfc_HOMO.xsf</code> that can be plotted using <code>xcrysden</code>. | should produce as output the file <code>wfc_HOMO.xsf</code> that can be plotted using <code>xcrysden</code>. | ||
Here is a sketch of the guanine HOMO isosurface: | |||
[[File:Guanine HOMO.png|none|400px|top|]] | |||
Revision as of 11:18, 26 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise 4
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:
