d = 1.14
co = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)],
pbc=True)
co.center(vacuum=5.)
calc = Vasp(
xc = 'PBE',
prec = 'Low',
algo = 'Fast',
ismear= 0,
sigma = 1.,
lwave = False,
lcharg = False)
co.set_calculator(calc)
en = co.get_potential_energy()
assert abs(en + 14.918933) < 1e-4
# Secondly, check that restart from the previously created VASP output works
calc2 = Vasp(restart=True)
co2 = calc2.get_atoms()
# Need tolerance of 1e-14 because VASP itself changes coordinates
# slightly between reading POSCAR and writing CONTCAR even if no ionic
# steps are made.
assert array_almost_equal(co.positions, co2.positions, 1e-14)
assert en - co2.get_potential_energy() == 0.
assert array_almost_equal(calc.get_stress(co), calc2.get_stress(co2))
assert array_almost_equal(calc.get_forces(co), calc2.get_forces(co2))
from ase_ext import Atoms
from ase_ext.calculators.emt import EMT
from ase_ext.constraints import FixBondLength
from ase_ext.io import PickleTrajectory
from ase_ext.optimize import BFGS
a = 3.6
b = a / 2
cu = Atoms('Cu2Ag',
positions=[(0, 0, 0), (b, b, 0), (a, a, b)],
calculator=EMT())
e0 = cu.get_potential_energy()
print(e0)
d0 = cu.get_distance(0, 1)
cu.set_constraint(FixBondLength(0, 1))
t = PickleTrajectory('cu2ag.traj', 'w', cu)
qn = BFGS(cu)
qn.attach(t.write)
def f():
print(cu.get_distance(0, 1))
qn.attach(f)
qn.run(fmax=0.01)
assert abs(cu.get_distance(0, 1) - d0) < 1e-14
print("No Scientific python found. Check your PYTHONPATH")
raise NotAvailable('ScientificPython version 2.8 or greater is required')
if not (os.system('which dacapo.run') == 0):
print(
"No Dacapo Fortran executable (dacapo.run) found. Check your path settings."
)
raise NotAvailable(
'dacapo.run is not installed on this machine or not in the path')
# Now Scientific 2.8 and dacapo.run should both be available
from ase_ext import Atoms, Atom
from ase_ext.calculators.jacapo import Jacapo
atoms = Atoms([Atom('H', [0, 0, 0])], cell=(2, 2, 2))
calc = Jacapo('Jacapo-test.nc',
pw=200,
nbands=2,
kpts=(1, 1, 1),
spinpol=False,
dipole=False,
symmetry=False,
ft=0.01)
atoms.set_calculator(calc)
print(atoms.get_potential_energy())
os.system('rm -f Jacapo-test.nc Jacapo-test.txt')
from ase_ext import Atom, Atoms
from gpaw import GPAW
a = 4.0
b = a / 2**.5
L = 7.0
al = Atoms([Atom('Al')], cell=(b, b, L), pbc=True)
calc = GPAW(kpts=(4, 4, 1))
al.set_calculator(calc)
al.get_potential_energy()
calc.write('Al100.gpw', 'all')
from ase_ext import Atoms
from ase_ext.calculators.emt import EMT
from ase_ext.optimize import QuasiNewton
n2 = Atoms('N2', positions=[(0, 0, 0), (0, 0, 1.1)], calculator=EMT())
QuasiNewton(n2).run(0.01)
print(n2.get_distance(0, 1), n2.get_potential_energy())
H H H H
H H HH HHH"""
d = 0.8
atoms = Atoms()
for y, line in enumerate(logo.split('\n')):
for x, c in enumerate(line):
if c == 'H':
atoms.append(Atom('H', [d * x, -d * y, 0]))
atoms.center(vacuum=2.0)
view(atoms)
if 0:
calc = GPAW(nbands=30)
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('ase-logo.gpw')
else:
calc = GPAW('ase-logo.gpw', txt=None)
density = calc.get_pseudo_density()
image = density[..., density.shape[2] // 2]
if 1: # scale colors to wiki background / foreground
import numpy as np
background = np.array([[[19., 63., 82.]]]).T / 255 # 1c4e63 blueish
foreground = np.array([[[1., 1., 1.]]]).T # white
image = background + image / image.max() * (foreground - background)
image = image.T
else: # Use a standard color scheme
image = pl.cm.hot(image.T)
import numpy as np
from ase_ext import Atoms
from ase_ext.units import fs
from ase_ext.calculators.test import TestPotential
from ase_ext.calculators.emt import EMT
from ase_ext.md import VelocityVerlet
from ase_ext.io import PickleTrajectory, read
from ase_ext.optimize import QuasiNewton
np.seterr(all='raise')
a = Atoms('4X',
masses=[1, 2, 3, 4],
positions=[(0, 0, 0), (1, 0, 0), (0, 1, 0), (0.1, 0.2, 0.7)],
calculator=TestPotential())
print(a.get_forces())
md = VelocityVerlet(a, dt=0.5 * fs, logfile='-', loginterval=500)
traj = PickleTrajectory('4N.traj', 'w', a)
md.attach(traj.write, 100)
e0 = a.get_total_energy()
md.run(steps=10000)
del traj
assert abs(read('4N.traj').get_total_energy() - e0) < 0.0001
qn = QuasiNewton(a)
qn.run(0.001)
assert abs(a.get_potential_energy() - 1.0) < 0.000002
import numpy as np
from ase_ext.calculators.emt import EMT
from ase_ext import Atoms
a = 3.60
b = a / 2
cu = Atoms('Cu',
positions=[(0, 0, 0)],
cell=[(0, b, b), (b, 0, b), (b, b, 0)],
pbc=1,
calculator=EMT())
e0 = cu.get_potential_energy()
print(e0)
cu.set_cell(cu.get_cell() * 1.001, scale_atoms=True)
e1 = cu.get_potential_energy()
V = a**3 / 4
B = 2 * (e1 - e0) / 0.003**2 / V * 160.2
print(B)
for i in range(4):
x = 0.001 * i
A = np.array([(x, b, b + x), (b, 0, b), (b, b, 0)])
cu.set_cell(A, scale_atoms=True)
e = cu.get_potential_energy() - e0
if i == 0:
print(i, e)
else:
print(i, e, e / x**2)
A = np.array([(0, b, b), (b, 0, b), (6 * b, 6 * b, 0)])
