First - Principles Systems¶
This specialisation of Z2Pack can handle systems computed with ab initio codes interfacing to Wannier90.
A modified version of Wannier90 is needed for Z2Pack. Please consult the Tutorial for details.
System(*, input_files, kpt_fct, kpt_path, command, executable=None, build_folder='build', file_names=None, mmn_path='wannier90.mmn', num_wcc=None)¶
System class for systems which are calculated from first principles.
kpt_fct – Function that creates a
strspecifying the k-points (in the language of the first-principles code used), given a
end pointand number of k-points
N. Can also be a
listof functions if k-points need to be written to more than one file.
listthereof) – Name of the file where the k-points
strbelongs. Will append to a file if it matches one of the
file_names, and create a separate file else. If
kpt_pathshould also be a list, specifying the path for each of the functions.
command (str) – Command to execute the first principles code.
build_folder (str) – Folder where the calculation is executed.
mmn_path (str) – Path to the
.mmnoutput file of
num_wcc (int) – Number of WCC which should be produced by the system. This parameter can be used to check the consistency of the calculation. By default, no such check is done.
build_foldercan be absolute or relative paths, the rest is relative to
Functions creating k - points input¶
A collection of functions for creating k-points input for different first-principles codes.
All functions have the same calling structure as
Creates a k-point input for ABINIT. It uses
kptopt -1and specifies the k-points string using
Specifies the interface
Creates a k-point input for Quantum Espresso.
Creates a k-point input for Quantum Espresso, by explicitly specifying the k-points.
Creates a k-point input for VASP. It uses the automatic generation scheme with a Gamma centered grid. Note that VASP does not support any kind of k-point line unless they are exactly along one of the reciprocal lattice vectors, and the k-points are evenly spaced.
Creates a k-point input for Wannier90. It can be useful when the first-principles code does not generate the k-points in
wannier90.win(e.g. with Quantum Espresso).
Returns both k-point and nearest neighbour input for wannier90.win. This is the recommended function to use for Wannier90 2.1 and higher.
Creates the nnkpts input to explicitly specify the nearest neighbours in wannier90.win