Hi all,
I am doing some preliminary calculations on quantum espresso about TMN4 structures on defective graphene layer (26 carbon, 4 nitrogen, 1 transition metal atom). While geometric features of the system is well agreement with the literature, I have some problems about electronic structure output. My questions are as follows:
1) The bader charge partitioning method that I use is giving excess charges on nitrogen atoms (roughly -2.5 IeI on each) and the total charge of the system is also excess about 1 IeI. The situation is the same for vanderbilt and Paw-PP's from the QE web site.
Vanderbilt: c_pbe_v1.2.uspp.F.UPF, n_pbe_v1.2.uspp.F.UPF, mn_pbe_v1.5.uspp.F.UPF
PAW: C.pbe-n-kjpaw_psl.1.0.0.UPF, N.pbe-n-kjpaw_psl.1.0.0.UPF, Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
2) At the end of the projwfc.x calculations, the data related to the Mn-3d orbital is missing. I am follwing the scf > nscf (kpoints are increased) > ordinary projwfc.x calculation. I took very logical results many times. However, I could not get even a right file, here.
3) In the Mn-vanderbilt pseudo potential file, the occupancy of the 4S orbital has 1.5 occupancy value. Is it plausible or wrong?
such as:
nl pn l occ
4S 4 0 1.50
Could you please help me? Thanks in advance.
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