[Pw_forum] Conceptual question on molecularpdos.x?

Rolly Ng rollyng at gmail.com
Sat Jul 30 18:16:55 CEST 2016

Dear all,

I would like to explore the function of molecularpdos.x and I would like 
to ask about the concept of the function.

When a molecule is being adsorbed onto a surface via physorprtion or 
chemisorption, there are features which should indicate the type of 
adsorption that had taken place.

1. The adsorption energy, which can be simiplified as E(ad)=E(surf+mol) 
- E(surf) - E(mol).
2. The change to the electronic structure of the molecule after adsorption.

The first part can be determined by "relax" calculation with pw.x to 
obtain the optimized structure of the 3 terms on the right-hand side.
The second part I believe the projected DOS of the binding atoms at the 
binding site can be calculated with projwfc.x.

My question is on molecularpdos.x, what does it do? and how does it 
differ from projwfc.x?
Is the entire adsorbate (molecule) projected onto the whole system 
(surface + molecule)? or the other way round? Why?

Thanks for your patient.

Rolly Ng

PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

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