[QE-users] Loewdin charges problem

Gui Wei 201707021019 at cqu.edu.cn
Thu Nov 1 14:35:07 CET 2018

I am trying to calculate the charge transfer from graphene to iron.Firstly,I perform structural optimization calculation of Gr/Fe(110) system(1 Gr layer and 2 iron layer) and get optimized atomic coordinates.Secondly,I perform scf calculation and then use program projfwc.x to calculates the Loewdin charges.The ideal result I think is that Fe atom get the electrons and the C atom loose the electrons.Actually,C atom will donate its  electrons to the vacant d-orbitals of iron,result in donor–acceptor type interaction. But I can't get any meaningful information from the calculation results.For example,C(102) and Fe(11) form a bond (how to determine the type of bond ?) after structural optimization ,but the charge between them does not seem to shift compare to their valence electrons.

C: Atom # 102: total charge =   3.9735, s =  0.8742, p =  3.0992, d =  0.0000, 
Fe: Atom # 11: total charge =   7.9832, s =  0.2977, p =  0.8703, d =  6.8152, 
 Spilling Parameter:   0.004

What is the cause of the problem?

Gui Wei
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