File: h2.py

package info (click to toggle)
gpaw 21.1.0-1
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 14,492 kB
  • sloc: python: 121,997; ansic: 14,138; sh: 1,125; csh: 139; makefile: 43
file content (16 lines) | stat: -rw-r--r-- 300 bytes parent folder | download | duplicates (2) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
 
# creates: h2.txt
from ase import Atoms
from gpaw import GPAW

d = 0.74
a = 6.0

atoms = Atoms('H2',
              positions=[(0, 0, 0),
                         (0, 0, d)],
              cell=(a, a, a))
atoms.center()

calc = GPAW(nbands=2, txt='h2.txt')
atoms.calc = calc
print(atoms.get_forces())