ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

seq: A sequence of three int‘s.
ASE Manual, Release 3.6.1.2828
For parameters in the list without default value given, VASP will set the default value. Most of the parameters
used in the VASP INCAR file are allowed keywords. See the official VASP manual for more details.
Note: Parameters can be changed after the calculator has been constructed by using the set() method:
>>> calc.set(prec=’Accurate’, ediff=1E-5)
This would set the precision to Accurate and the break condition for the electronic SC-loop to 1E-5 eV.
Spin-polarized calculation
If the atoms object has non-zero magnetic moments, a spin-polarized calculation will be performed by default.
Here follows an example how to calculate the total magnetic moment of a sodium chloride molecule.
from ase import Atoms, Atom
from ase.calculators.vasp import Vasp
a = [6.5, 6.5, 7.7]
d = 2.3608
NaCl = Atoms([Atom(’Na’, [0, 0, 0], magmom=1.928),
Atom(’Cl’, [0, 0, d], magmom=0.75)],
cell=a)
calc = Vasp(prec = ’Accurate’,
xc = ’PBE’,
lreal = False)
NaCl.set_calculator(calc)
print NaCl.get_magnetic_moment()
In this example the initial magnetic moments are assigned to the atoms when defining the Atoms object. The calculator
will detect that at least one of the atoms has a non-zero magnetic moment and a spin-polarized calculation
will automatically be performed. The ASE generated INCAR file will look like:
INCAR created by Atomic Simulation Environment
PREC = Accurate
LREAL = .FALSE.
ISPIN = 2
MAGMOM = 1*1.9280 1*0.7500
Note: It is also possible to manually tell the calculator to perform a spin-polarized calculation:
>>> calc.set(ispin=2)
This can be useful for continuation jobs, where the initial magnetic moment is read from the WAVECAR file.
Restart old calculation
To continue an old calculation which has been performed without the interface use the restart parameter when
constructing the calculator
>>> calc = Vasp(restart=True)
Then the calculator will read atomic positions from the CONTCAR file, physical quantities from the OUTCAR file,
k-points from the KPOINTS file and parameters from the INCAR file.
7.14. Calculators 123