[Pw_forum] work function - rrkj pseudopotential

Mohamad Moadeli mohammad.moaddeli at gmail.com
Wed Feb 18 12:06:23 CET 2015

Dear all,

I am trying to calculate work function for a graphene-metal system. The
problem is that when performing the calculation using the RRKJ
pseupotentials (Cu.pz/pbe-d-rrkjus.UPF
, Ag.pz/pbe-d-rrkjus.UPF
and Au.pz/pbe-d-rrkjus.UPF
the results of average.x is a peak instead of a well. By changing the
pseudopotential (any other downloaded from QE page), everything goes well.
As we know, if plot_num=11, V_xc is not added to pp.x results. How could it

Any help will be greatly appreciated.

Mohammad Moaddeli,
Shahid Chamran University of Ahvaz, Ahvaz, Iran
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