File: dftd3_alone.py

package info (click to toggle)
python-ase 3.26.0-2
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 15,484 kB
  • sloc: python: 148,112; xml: 2,728; makefile: 110; javascript: 47
file content (7 lines) | stat: -rw-r--r-- 150 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
from ase.build import bulk
from ase.calculators.dftd3 import DFTD3

diamond = bulk('C')
d3 = DFTD3()
diamond.calc = d3
diamond.get_potential_energy()