Difficulty diisplaying CO2 density of states

Natalie Austin natalie... at gmail.com
Thu Feb 11 04:53:11 CET 2016


Hello,

I want to create a PDOS of CO2 and compare it to PDOS of a CO2 molecule 
activated by a metal nanoparticle. I was trying to generate the pdos as 
shown in pdos.png that I attached (from DOI: 10.1021/jp309565u). 
So I put the following in my input file to generate PDOS(LDOS) for the 3 
atoms that form CO2: 
&PRINT
     &E_DENSITY_CUBE
     &END E_DENSITY_CUBE
     &PDOS
           NLUMO -1
           &LDOS
                LIST 1..3
           &END LDOS
     &END PDOS
&END PRINT


Then I used the resulting pdos file as an input for the following smearing 
code mentioned on this website: 
http://wiki.wpi.edu/deskinsgroup/Density_of_States
I've been having difficulty getting the resulting plot to resemble the one 
in pdos.png. I've been trying to change the number of points (npts) and 
smearing width in the smearing code but I haven't successfully generated a 
good plot. Is there a more methodical way to generate smooth looking pdos 
for my systems of interest? I've attached my input file and my pdos list. 

Thank you
Natalie

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