[Structure]: Crystal structure

Definition of the lattice structure and the atomic basis.

Parameter	Type	Default	Description
name	<string>	“kkr_struct”	Structure name (under which the SCMs will be stored to file)
path	<string>	NONE	Directory where the SCMs are stored
lmax	<integer>	2	Basis function \(l\)-cutoff
lmax_high	<integer>	2	\(l\)-cutoff for higher partial waves
lattice_scale	<length>	NONE	Linear scale of the lattice vectors
ws_radius	<length>	NONE	Average Winger-Seitz radius, alternative to lattice_scale
lattice	<matrix(3, 3)>	NONE	Dimensionless translation vectors of the Bravais lattice; the actual translation vectors are obtained by rescaling using either lattice_scale or ws_radius
sites_frac	<site def>	NONE	Site definition with fractional coordinates
sites_cart	<site def>	NONE	Site definition with cartesian coordinates
ewald_lambda	<float>	2.5	Parameter \(\lambda\) of Ewald’s summation
ewald_rmax	<float>	4.5	Size of the real-space cluster in Ewald’s summation
ewald_kmax	<float>	4.5	Size of the reciprocal-space cluster in Ewald’s summation
lmax_mad	<integer>	\(2 l_{max}\)	\(l\)-cutoff for the Madelung matrix
cluster_nsites	<integer>	75	Minimum size of the cluster for real-space SCM
cluster_max	<float>	4.5	Size of the cluster for real-space SCM
cache_mode	<string>	full	Cache mode for Fourier-transformed SCM: full, phases, none (slow)
poscar	<string>	NONE	VASP (>=5.x) format POSCAR file

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Site parameters are defined in one line starting with coordinates, followed by species and by other parameters

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x y z

Species

<Other site parameters>

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Species is provided either by an element symbol or by a reference to a corresponding pseudo-species defined in section [Alloy]. The reference has the form ${spec-label} where spec-label is a user-defined label of the pseudo-species.

Other site parameters that can be listed after the species include

Parameter	Type	Default	Description
lcut	<integer>	lmax	Local site \(l\)-cutoff
psr	<float>	1.0	Potential sphere radius in units of the average WS radius
mom	<float>	0.0	Initial spin splitting or magnetic moment (lsm_mode = fxm)
lsm_mode	<string>	none	Local spin moment mode: none, fxm, dlm, lsf
lsf_params	<integer>	3	LSF effective dimension: 1, 2, or 3

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Notes:

• the code will first try to read in SCM and Madelung matrix from files <path>/<name>.scm and <path>/<name>.mcm, respecively; if reading fails the constants will be calculated and stored to files under these names

• if both lattice_scale and ws_radius are specified the latter will have priority

• if poscar is specified other structure parameters are ignored