[CP2K-user] Reg pdos

[Gayathri Vijayakumar]

Dear cp2k users,

I am currently studying the binding energy of a hydrogen molecule on a 
active site in zeolite. Zeolites is modelled as a periodic system. The 
active site is a metal (Cu).  So I have used diagonalization scheme and 
fermi dirac smearing.  There are total of 5 element kinds (Si, O, Al, Cu,H) 
and i got pdos file specifically for each of them. The fermi energy was 
also printed in the pdos file.  I got something like this for each element.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
# Projected DOS for atomic kind Cu at iteration step i = 238, E(Fermi) =    
 0.134594 a.u.
#     MO Eigenvalue [a.u.]      Occupation                 s                
 p                 d                 f
       1         -0.766875        1.000000        0.00040816        
0.00019927        0.00040976        0.00005599
       2         -0.763958        1.000000        0.00001065        
0.00106732        0.00035579        0.00024586
       3         -0.763400        1.000000        0.00039341        
0.00081615        0.00058844        0.00014208
       4         -0.761087        1.000000        0.00051101        
0.00026805        0.00069802        0.00005593
       5         -0.760405        1.000000        0.00000217        
0.00067203        0.00037474        0.00014099
       6         -0.760013        1.000000        0.00020776        
0.00043195        0.00020688        0.00008696
       7         -0.757958        1.000000        0.00015781        
0.00109346        0.00043777        0.00053473
       8         -0.757330        1.000000        0.00002862        
0.00006718        0.00012050        0.00002821
       9         -0.756220        1.000000        0.00018373        
0.00016449        0.00013811        0.00005944
      10         -0.754529        1.000000        0.00075570        
0.00054211        0.00150433        0.00010640
      11         -0.754317        1.000000        0.00026342        
0.00027469        0.00036698        0.00004827
      12         -0.753713        1.000000        0.00046664        
0.00102621        0.00045793        0.00035679
      13         -0.752123        1.000000        0.00062391        
0.00049449        0.00075069        0.00023401
      14         -0.751470        1.000000        0.00000664        
0.00025988        0.00018482        0.00020862
      15         -0.751237        1.000000        0.00000305        
0.00025721        0.00032981        0.00009450
      16         -0.750955        1.000000        0.00008902        
0.00172526        0.00128286        0.00043091
      17         -0.750701        1.000000        0.00006711        
0.00017480
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Then i smeared it and plotted Cu and H data in the same plot to understand 
the orbital contribution to adsorption in terms of bonding and anti bonding 
states position with respect to fermi level.

But now i am confused because  there is only 1 active Cu site and 1 gas 
molecule in the entire periodic lattice of zeolites with 287 atoms and 
adsorption is happening on the active site.  does plotting pdos make any 
sense in this case?

or simply plotting HUMO and LUMO makes more sense?

I will be very thankful to your suggestions and help.

Thanking you.
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