Post-processing tool for band unfolding

Registered by Daniel Sanchez-Portal on 2018-07-18

Band unfolding is done as a post-processing of the SIESTA calculation using the same information as already used to compute Fatbands. Periodicity corresponding to a smaller cell is assumed. It may be an approximate because structural distortions or chemical disordered. The partition of the unit cell into smaller cells in assumed to be diagonal (i.e., the actual supercell used in the calculations is an integer multiple of the smaller unit cell and it is specified a posteriori. "Equivalent atoms" under approximate translations must have the same type of basis, i.e, the same number of orbitals per atom and similar shells.

Blueprint information

Status:
Started
Approver:
None
Priority:
Undefined
Drafter:
Daniel Sanchez-Portal
Direction:
Needs approval
Assignee:
Daniel Sanchez-Portal
Definition:
New
Series goal:
None
Implementation:
Beta Available
Milestone target:
None
Started by
Daniel Sanchez-Portal on 2018-07-18

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