Band unfolding for arbitrary systems

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

Band unfolding will be performed as a post-processing tool for SIESTA. However, for general systems that do not comply with the restrictions mentioned in the blue print "unfolding1", specific outputs must be generated by SIESTA (this output requires an a priori knowledge of the translations corresponding to the approximate periodicity within the supercell, that should be specified in the input of SIESTA to generate a set of associated overlap matrices between displaced/equivalent orbitals in real space... well admittedly this explanation is not very clear, so you will be see it eventually...). Still, this should be a minor change for the code.

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:
Started
Milestone target:
None
Started by
Daniel Sanchez-Portal on 2018-07-18

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(?)

Work Items

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