def test_vasp2_kpoints(require_vasp):
"""
Check the many ways of specifying KPOINTS
"""
import os
from ase.calculators.vasp import Vasp2 as Vasp
from ase.build import bulk
from ase.test.calculator.vasp import installed2 as installed
assert installed()
Al = bulk('Al', 'fcc', a=4.5, cubic=True)
def check_kpoints_line(n, contents):
"""Assert the contents of a line"""
with open('KPOINTS', 'r') as f:
lines = f.readlines()
assert lines[n] == contents
# Default to (1 1 1)
calc = Vasp(gamma=True)
calc.write_kpoints()
check_kpoints_line(2, 'Gamma\n')
check_kpoints_line(3, '1 1 1 \n')
calc.clean()
# 3-tuple prints mesh
calc = Vasp(gamma=False, kpts=(4, 4, 4))
calc.write_kpoints()
check_kpoints_line(2, 'Monkhorst-Pack\n')
check_kpoints_line(3, '4 4 4 \n')
calc.clean()
# Auto mode
calc = Vasp(kpts=20)
calc.write_kpoints()
check_kpoints_line(1, '0\n')
check_kpoints_line(2, 'Auto\n')
check_kpoints_line(3, '20 \n')
calc.clean()
# 1-element list ok, Gamma ok
calc = Vasp(kpts=[20], gamma=True)
calc.write_kpoints()
check_kpoints_line(1, '0\n')
check_kpoints_line(2, 'Auto\n')
check_kpoints_line(3, '20 \n')
calc.clean()
# KSPACING suppresses KPOINTS file
calc = Vasp(kspacing=0.23)
calc.initialize(Al)
calc.write_kpoints()
calc.write_incar(Al)
assert not os.path.isfile('KPOINTS')
with open('INCAR', 'r') as f:
assert ' KSPACING = 0.230000\n' in f.readlines()
calc.clean()
# Negative KSPACING raises an error
calc = Vasp(kspacing=-0.5)
try:
calc.write_kpoints()
except ValueError:
pass
else:
raise AssertionError("Negative KSPACING did not raise ValueError")
calc.clean()
# Explicit weighted points with nested lists, Cartesian if not specified
calc = Vasp(
kpts=[[0.1, 0.2, 0.3, 2], [0.0, 0.0, 0.0, 1], [0.0, 0.5, 0.5, 2]])
calc.write_kpoints()
with open('KPOINTS.ref', 'w') as f:
f.write("""KPOINTS created by Atomic Simulation Environment
3
Cartesian
0.100000 0.200000 0.300000 2.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.500000 2.000000
""")
assert filecmp_ignore_whitespace('KPOINTS', 'KPOINTS.ref')
os.remove('KPOINTS.ref')
# Explicit points as list of tuples, automatic weighting = 1.
calc = Vasp(
kpts=[(0.1, 0.2, 0.3), (0.0, 0.0, 0.0), (0.0, 0.5, 0.5)], reciprocal=True)
calc.write_kpoints()
with open('KPOINTS.ref', 'w') as f:
f.write("""KPOINTS created by Atomic Simulation Environment
3
Reciprocal
0.100000 0.200000 0.300000 1.0
0.000000 0.000000 0.000000 1.0
0.000000 0.500000 0.500000 1.0
""")
assert filecmp_ignore_whitespace('KPOINTS', 'KPOINTS.ref')
os.remove('KPOINTS.ref')
assert installed()
Al = bulk('Al', 'fcc', a=4.5, cubic=True)
def check_kpoints_line(n, contents):
"""Assert the contents of a line"""
with open('KPOINTS', 'r') as f:
lines = f.readlines()
assert lines[n] == contents
# Default to (1 1 1)
calc = Vasp(gamma=True)
calc.write_kpoints()
check_kpoints_line(2, 'Gamma\n')
check_kpoints_line(3, '1 1 1 \n')
calc.clean()
# 3-tuple prints mesh
calc = Vasp(gamma=False, kpts=(4, 4, 4))
calc.write_kpoints()
check_kpoints_line(2, 'Monkhorst-Pack\n')
check_kpoints_line(3, '4 4 4 \n')
calc.clean()
# Auto mode
calc = Vasp(kpts=20)
calc.write_kpoints()
check_kpoints_line(1, '0\n')
