NormConservingPseudoPotential

	NormConservingPseudoPotential
IterationControlParameters	NumericalAccuracyParameters

Name

NormConservingPseudoPotential — Class for representing the norm-conserving pseudopotential

Synopsis

Namespace: NanoLanguage

NormConservingPseudoPotential(filename)

Description

Constructor for the norm-conserving pseudopotential object

NormConservingPseudoPotential Arguments

filename

Name of the file containing the pseudopotential object

Type: string

Default:


          None

NormConservingPseudoPotential Methods

A NormConservingPseudoPotential object provides the following methods:

element(): Return the element of the pseudo-potential.
load(): Function for loading the pseudo-potential into memory
loadHGH(): Function for loading HGH pseudopotential into memory
loadUPF(): Function for loading UPF pseudopotential into memory
loadUSPP(): Function for loading USPP pseudopotential into memory
radialMesh(): Return the radial mesh of the pseudo-potential.

Usage Examples

Define a norm-conserving pseudo-potential for hydrogen, specified in the zipped file H.LDAPZ.zip.

pseudopotential = NormConservingPseudoPotential('normconserving/H.LDAPZ.zip')

To see the content of H.LDAPZ.zip, go to the directory where ATK is installed (install_dir) and unpack the pseudo-potential file

cd install_dir/atkpython/share/pseudopotentials/normconserving
unzip H.LDAPZ.zip

This will produce the file H.LDAPZ.upf. You ca also specify the unzipped file, i.e.

pseudopotential = NormConservingPseudoPotential('normconserving/H.LDAPZ.upf')

Notes

ATK uses the unified pseudo-potential format (upf) defined by the PWSCF consortium. From their website it is possible to download tools that can convert several different pseudo-potential formats into the upf format.

ATK comes with a set of pseudo-potentials, and they are found in the directory

install_dir/atkpython/share/pseudopotentials

where install_dir is the name of the directory where ATK was installed.


IterationControlParameters		NumericalAccuracyParameters