Calculation¶
- class py4vasp.Calculation(*args, **kwargs)¶
Manage access to input and output of VASP calculations.
This is the main user interface if you want to simply investigate the results of VASP calculations. Create a Calculation object associated with the VASP calculation that you run. Then you can access the properties of that calculation via the attributes of the object.
Examples
>>> calc = Calculation.from_path("path_to_your_calculation") >>> calc.dos.plot() # to plot the density of states >>> calc.magnetism.read() # to read the magnetic moments >>> calc.structure.print() # to print the structure in a POSCAR format
Notes
To create new instances, you should use the classmethod
from_path()
orfrom_file()
. This will ensure that the path to your VASP calculation is properly set and all features work as intended.- band¶
The electronic band structure. (
py4vasp.data.Band
)
- born_effective_charge¶
The Born effective charge tensors coupling electric field and atomic displacement. (
py4vasp.data.BornEffectiveCharge
)
- density¶
The charge and magnetization density. (
py4vasp.data.Density
)
- dielectric_function¶
The dielectric function resulting from electrons and ions. (
py4vasp.data.DielectricFunction
)
- dielectric_tensor¶
The static dielectric tensor obtained from linear response. (
py4vasp.data.DielectricTensor
)
- dispersion¶
Generic class for all dispersions (electrons, phonons). (
py4vasp.data.Dispersion
)
- dos¶
The electronic density of states (DOS). (
py4vasp.data.Dos
)
- elastic_modulus¶
The elastic modulus (second derivatives w.r.t. strain) (
py4vasp.data.ElasticModulus
)
- energy¶
The energy data for one or several steps of a relaxation or MD simulation. (
py4vasp.data.Energy
)
- fatband¶
Access data for producing BSE fatband plots. (
py4vasp.data.Fatband
)
- force¶
The forces acting on the atoms for selected steps of the simulation. (
py4vasp.data.Force
)
- force_constant¶
The force constants (second derivatives of atomic displacement). (
py4vasp.data.ForceConstant
)
- internal_strain¶
The internal strain (
py4vasp.data.InternalStrain
)
- kpoint¶
The k points used in the Vasp calculation. (
py4vasp.data.Kpoint
)
- magnetism¶
The magnetic moments and localized charges for selected ionic steps. (
py4vasp.data.Magnetism
)
- pair_correlation¶
The pair-correlation function for one or several blocks of an MD simulation. (
py4vasp.data.PairCorrelation
)
- phonon_band¶
The phonon band structure. (
py4vasp.data.PhononBand
)
- phonon_dos¶
The phonon density of states (DOS). (
py4vasp.data.PhononDos
)
- piezoelectric_tensor¶
The piezoelectric tensor (second derivatives w.r.t. strain and field) (
py4vasp.data.PiezoelectricTensor
)
- polarization¶
The static polarization of the structure obtained from linear response. (
py4vasp.data.Polarization
)
- projector¶
The projectors used for atom and orbital resolved quantities. (
py4vasp.data.Projector
)
- stress¶
The stress acting on the unit cell for selected steps of the simulation. (
py4vasp.data.Stress
)
- structure¶
The structure of the crystal for selected steps of the simulation. (
py4vasp.data.Structure
)
- system¶
Extract the system tag from the INCAR file. (
py4vasp.data.System
)
- topology¶
This class accesses the topology of the crystal. (
py4vasp.data.Topology
)
- velocity¶
The ion velocities for all steps of the calculation. (
py4vasp.data.Velocity
)
- property INCAR¶
The INCAR file of the VASP calculation.
- property KPOINTS¶
The KPOINTS file of the VASP calculation.
- property POSCAR¶
The POSCAR file of the VASP calculation.
- classmethod from_file(file_name)¶
Set up a Calculation from a particular file.
Typically this limits the amount of information, you have access to, so prefer creating the instance with the
from_path()
if possible.- Parameters:
file_name (str of pathlib.Path) – Name of the file from which the data is read.
- Returns:
A calculation accessing the data in the given file.
- Return type:
- classmethod from_path(path_name)¶
Set up a Calculation for a particular path and so that all files are opened there.
- Parameters:
path_name (str or pathlib.Path) – Name of the path associated with the calculation.
- Returns:
A calculation associated with the given path.
- Return type:
- path()¶
Return the path in which the calculation is run.