Published September 19, 2025 | Version V2.0.0-master
Software Open

deangovender/Band_Structure_calc: Corrected method: vc-relax

Creators

Description

This release introduces the validated "master-method" pipeline.

  • New: variable-cell relaxation (vc-relax) to scf to nscf (k-path) to bands.x
  • Repo structure: master-method/ (recommended), legacy-method-a/ (deprecated)
  • Rationale: legacy method lacked vc-relax, which skewed lattice parameters & band edges.

Files

deangovender/Band_Structure_calc-V2.0.0-master.zip

Files (6.1 MB)

Additional details

Related works

Is supplement to
Software: https://github.com/deangovender/Band_Structure_calc/tree/V2.0.0-master (URL)

Software

Repository URL
https://github.com/deangovender/Band_Structure_calc