[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

[Franklin Zhan]

Dear PWSCF users,
I am trying to calculate HOMO and LUMO levels and plot these isosurfaces for O2 molecule.
I first relaxed the O2 and then did nscf calculation. then I used pp.x to calculate the HOMO and LUMO levels. but I can not find the HOMO or LUMO level in output files.
the code for pp.x is pasted as following:

&inputpp
    prefix= 'O2'
    outdir= '/scratch/zhan0273/PWSCF/O2/tmp'
filplot = 'O2'
plot_num= 7
spin_component=0
kpoint=40
kband=8
/
&plot
nfile = 1
filepp(1) = 'O2'
weight(1) = 1.0
iflag = 3
output_format = 5
fileout = 'O2.orb.xsf'
/

So please give advice. Thank you all in advance!

Best regards,



Franklin Zhan
Ph.D student
School of Mechanical and Aerospace Engineering,
Nanyang Technological University, Singapore.



 		 	   		  
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