File: optimise.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 (13 lines) | stat: -rw-r--r-- 302 bytes parent folder | download 
1
2
3
4
5
6
7
8
9
10
11
12
13
 
from gpaw import GPAW

from ase import Atoms
from ase.optimize import BFGS

atoms = Atoms('HOH', positions=[[0, 0, -1], [0, 1, 0], [0, 0, 1]])
atoms.center(vacuum=3.0)

calc = GPAW(mode='lcao', basis='dzp', txt='gpaw.txt')
atoms.calc = calc

opt = BFGS(atoms, trajectory='opt.traj')
opt.run(fmax=0.05)