File: eos2.py

package info (click to toggle)
python-ase 3.26.0-3
  • 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 (12 lines) | stat: -rw-r--r-- 392 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
from ase.eos import EquationOfState
from ase.io import read
from ase.units import kJ

configs = read('Ag.traj@0:5')  # read 5 configurations
# Extract volumes and energies:
volumes = [ag.get_volume() for ag in configs]
energies = [ag.get_potential_energy() for ag in configs]
eos = EquationOfState(volumes, energies)
v0, e0, B = eos.fit()
print(B / kJ * 1.0e24, 'GPa')
eos.plot('Ag-eos.png')