File: bulk_part3_bandstructure.py

package info (click to toggle)
python-ase 3.24.0-1
  • links: PTS, VCS
  • area: main
  • in suites: trixie
  • size: 15,448 kB
  • sloc: python: 144,945; xml: 2,728; makefile: 113; javascript: 47
file content (11 lines) | stat: -rw-r--r-- 250 bytes parent folder | download | duplicates (2) 
1
2
3
4
5
6
7
8
9
10
11
 
from gpaw import GPAW

calc = GPAW('bulk.Ag.gpw')
atoms = calc.get_atoms()
path = atoms.cell.bandpath('WLGXWK', density=10)
path.write('path.json')

calc = calc.fixed_density(kpts=path, symmetry='off')

bs = calc.band_structure()
bs.write('bs.json')