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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