pseudoPotentialParameters

	Core NanoLanguage elements
poissonEquationParameters	runtimeParameters

Name

pseudoPotentialParameters — Specifies a custom pseudo-potential for a specific element.

Synopsis

Namespace: ATK.KohnSham or ATK.TwoProbe

dictionary pseudoPotentialParameters(
pseudopotential_file,
element
)

Description

By default ATK uses the predefined norm-conserving pseudo-potentials supplied with ATK for all supported elements. The pseudo-potential files are located in the sub-directory share/pseudopotentials/atk2008.10 in the program installation folder, and are all stored in the unified pseudo-potential format (UPF) defined by the PWSCF consortium. This database is constantly updated and improved to provide accurate, general-purpose pseudo-potentials.

It is, however, also possible to use custom pseudo-potentials. These are imported using the function pseudoPotentialParameters() which generate the needed dictionaries and pass these on to the methods that construct the various types of atomic configurations for molecules, crystal systems, electrodes, and two-probe systems.

List of arguments

pseudopotential_file

Path to a file containing a user-defined pseudo-potential. The file must conform to the UPF file format.

Default: None

element

The element in an atomic configuration for which the user-defined pseudo-potential should be used.

Default: None

Usage examples

Create a AlMnCu Heusler configuration using custom pseudo-potentials located in the current directory:

from ATK.KohnSham import *

Al_pps = pseudoPotentialParameters("./Al.upf", PeriodicTable.Al)
Mn_pps = pseudoPotentialParameters("./Mn.upf", PeriodicTable.Mn)
Cu_pps = pseudoPotentialParameters("./Cu.upf", Copper)
AlMnCu = BulkConfiguration(
    FaceCenteredCubic(a=5.957*Ang),
    [Aluminum,Manganese,Copper],
    [ (0.,    0.,     0.),
      (1./2., 1./2.,  1./2.),
      (1./4.,  1./4., 1./4.),
      (3./4.,  3./4., 3./4.) ],
    pseudopotential_parameters = [Al_pps,Mn_pps,Cu_pps]
    )

Notes

The default behavior is to use the pseudo-potentials supplied with ATK for each element. These are located in the sub-directory share/pseudopotentials/atk2008.10 of the program installation folder.


poissonEquationParameters		runtimeParameters