How can we add U parameter in CASTEP. for example, Cu doped ZnO, for Cu atom how can set U value in CASTEP
You set the Hubbard U in the .cell file, for example:
%block Hubbard_U
Cu d: 4.5 eV
%endblock Hubbard_U
would set a Hubbard U of 4.5 eV on the d-states of the Cu atoms.
You can always ask CASTEP what the relevant keywords are, e.g.
> castep --search hubbard
Help information on CELL keywords:
HUBBARD_U The Hubbard U for each species and orbital
HUBBARD_ALPHA The Hubbard alpha for specific ion and orbital
> castep --help hubbard_u
Help information on CELL keywords:
HUBBARD_U *! The Hubbard U for each species and orbital !*
Type: Block Level: Basic
The Hubbard U is used in DFT+U calculations.
Example:
%block Hubbard_U
eV
Ni d: 4.5
Er f: 5.2
%endblock Hubbard_U
which applies a 4.5 eV Hubbard U to the Ni d-states, and a 5.2 eV U to the Er f-states.
Default value for all orbitals on all species is zero.
%block Hubbard_U
Cu d: 4.5 eV
%endblock Hubbard_U
i will set these line in input file. only these lines are okay
Dear Muhammad Sheraz Khan
just select the targeted atom then go to modify-electronic configuration it will open a window, after that go to Hubbard onglet and chose U factor by simply modyifing the d number.
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