[Pw_forum] metal insulator interface simulation!

[Mohamed.Majdoub at mail.uh.edu]

Dear users,

I am a new user of Pwscf. I need to study the
polarization, dielectric constant, local electrostatic potential.. of
Au/MgO (100) interface. First, we need a relaxation/structural
optimization calculation to find out the optimal interface
configuration. Then I need to extract the local potential at different
positions from the interface.
The issues I am facing are:

1- how can I combine a metal and insulator in the same calculation and input file?
I
know that for metal we need to specify how metallicity is treated
(occupations='smearing' for example). If I specify it in the same input
file will it be fine for the insulator.

2- how can I extract local potential? 
In the manual pp.x (post processing) we have

plot_num    selects what is saved in filplot:

  !                1=total potential V_bare+V_H + V_xc
 
 !                2=local ionic potential
  !               11=the V_bare + V_H potential
  !               12=the electric field potential

which of these quantity will correspond to the total local potential (ionic + Hartree)? 
exact definition for Hartree and exchange correlation contributions?

Please advice if you have any useful information that can help me out.
Your suggestions and help are welcomed!

Thank you in advance!

Mohamed Sabri Majdoub
PhD candidate
Mechanical Engineering 
University of Houston
USA

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