Parameters

The parameter system provides presets for common calculation types.

Using Presets

from vasp.parameters import get_preset, get_vdw_params, get_ldau_params

# Static calculation preset
static = get_preset('static')

# Relaxation preset
relax = get_preset('relax')

# VdW correction
vdw = get_vdw_params('d3bj')

# DFT+U
ldau = get_ldau_params(['Fe', 'O'], {'Fe': HubbardU(u=4.0)})

Available Presets

Calculation Types

Preset	Description
static	Single-point energy
relax	Ionic relaxation
relax-cell	Full cell relaxation
md-nvt	NVT molecular dynamics
md-npt	NPT molecular dynamics

Van der Waals

Method	Description
d2	Grimme D2
d3	Grimme D3 (zero damping)
d3bj	Grimme D3-BJ (recommended)
ts	Tkatchenko-Scheffler
ts-scs	TS with self-consistent screening

Hybrid Functionals

Method	Description
hse06	HSE06 (recommended for solids)
hse03	HSE03
pbe0	PBE0
b3lyp	B3LYP

DFT+U

from vasp.parameters import get_ldau_params, HubbardU

ldau = get_ldau_params(
    symbols=['Fe', 'O'],
    u_values={
        'Fe': HubbardU(u=4.0, j=0.0),
    }
)

Merging Parameters

# Combine multiple presets
params = {}
params.update(get_preset('static'))
params.update(get_vdw_params('d3bj'))

calc = Vasp(atoms=atoms, **params)