[QE-users] PDOS Hybridization / Extra State

[Tang, Weilun]

Dear Quantum Espresso users,

I calculated PDOS for a molecule on an Ag layer where the S atom of the molecule forms a bond to the Ag layer. I have the following questions:


  1.
In the output, this S atom has d orbitals. Are these d orbitals representing the hybridization of S and Ag atoms, or did I do something wrong? I used the default value for nbnd in scf and nscf. Below is my input for projwfc.in:

------------------------------------
&PROJWFC
  prefix= 'a',
  outdir= './tmp/',
  filpdos= 'pdos.dat'
  emin=-30.0,
  emax=0,
  degauss = 0.01
/
-------------------------------------


  1.
Is there a reason why the PDOS for Ag atoms are all 0?

Thank you for your time,

Weilun Tang

Department of Materials Science and Engineering
Iowa State University

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