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 <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Cu.pz-d-rrkjus.UPF> , Ag.pz/pbe-d-rrkjus.UPF <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ag.pz-d-rrkjus.UPF>, and Au.pz/pbe-d-rrkjus.UPF <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Au.pz-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 happen?
Any help will be greatly appreciated. Mohammad Moaddeli, Shahid Chamran University of Ahvaz, Ahvaz, Iran
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