Empty Lattice Approximation

Summary:

Empty Lattice Approximation for fcc crystal

Empty Lattice Approximation

xlorca 16 Apr 2021 15:24

Hi,

I am looking for a way to plot the empty lattice energy-wavevector relation (band structure) for general fcc lattice.
The code doesn't allow me to omit the subelement species in the structure element.
In a document it says "The presence of the subelement species (A.8) is necessary unless one wants to perform an empty-lattice calculation." and the empty-lattice calculation is what I am looking for. (exciting-code.org ref:structure)
I need a large energy range to compare with the experimental data under free electron model.
Please let me know if anyone has any idea how this works.

Re: Empty Lattice Approximation

PasqualePavone 19 Apr 2021 13:53

Dear xlorca,

The exciting code does not support calculations within the empty-lattice approximation.

If you are interested in this kind of problems, you can find here useful information.

Your sincerely,

Pasquale Pavone
(exciting team)