[QE-users] Loewdin charges problem
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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users