Please note that this procedure is limited and gives only some estimate
of U (usually a fairly large one).
NiO: No, you don't need a shift. This shift is for surfaces or when
generating heterostructures.
Fe3Al: Why do you have 12 atoms ? Is this not an FCC structure and one
f.u. is enough. There is no need to run Fe3Al in a P lattice which is 4
times as large.
However, you can use supercell to generate from the FCC lattice a
primitive cubic one (P) and a 1x1x1 supercell. This would contain 12
atoms and is probably big enough.
Best regards
Peter Blaha
Dear WIEN2k experts and users,
I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am
learning to calculate the effective U following the note “Calculating
the effective U in APW methods. NiO” by Georg K.H. Madsen and Pavel
Novak. I have two problems about this topic.
One is about generating a supercell. I generated the NiO.struct as the
following: first get the NiO.cif from the external database, then by
cif2struct to generate NiO.struct. During the supercell procedure, I
set the numbers of xyz direction are all 2, but I am not sure how to
set the optional shift (I think in this case I should set the optional
shift are all 0?).
The other problem is if a supercell is required when we calculate the
effective U. I am considering the material of Fe3Al, in which exist 12
Fe atoms. In this case, do I have to generate a supercell of Fe3Al to
calculate the effective U of Fe? Or could I set one of Fe atoms as an
impurity.
Thank you for your reply in advance.
Best regards,
Yu
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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