Species File Format

This document describes the file format for the species definitions.

Element: spdb

Species-database element contains the species element sp

contains:	sp
XPath:	/spdb

Element: sp

A species is an atom type definition containing all information to construct the basis functions.

contains:	muffinTin (required) atomicState (required) basis (required)
XPath:	/spdb/sp

This element allows for specification of the following attributes: chemicalSymbol (required), mass (required), z (required), name

Attribute: chemicalSymbol

Chemical Symbol.

Type:	ID
Use:	required
XPath:	/spdb/sp/@chemicalSymbol

Attribute: mass

Mass in $m_e$.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/@mass

Attribute: name

Optional element name.

Type:	string
Use:	optional
XPath:	/spdb/sp/@name

Attribute: z

Atomic number.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/@z

Element: muffinTin

This element gives the size of the muffin tin radius and the resolution of the radial functions.

Type:	no content
XPath:	/spdb/sp/muffinTin

This element allows for specification of the following attributes: radialmeshPoints (required), radius (required), rinf (required), rmin (required)

Attribute: radialmeshPoints

Number of data points for radial atomic functions.

Type:	integer
Use:	required
XPath:	/spdb/sp/muffinTin/@radialmeshPoints

Attribute: radius

The radius of the muffin tin sphere.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/muffinTin/@radius

Attribute: rinf

Radius from which the influence on the potential is regarded to be negligible.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/muffinTin/@rinf

Attribute: rmin

The radius where radial mesh begins.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/muffinTin/@rmin

Element: atomicState

The atomicState element lists the atomic states that schould be used to approximate the wavefunction in the sphere. They can be marked as core or none core electrons by the core attribute. Core electrons are threated separately by numeric itegration.

Type:	no content
XPath:	/spdb/sp/atomicState

This element allows for specification of the following attributes: core (required), kappa (required), l (required), n (required), occ (required)

Attribute: core

If true, state is threated as core state in the calculation.

Type:	boolean
Use:	required
XPath:	/spdb/sp/atomicState/@core

Attribute: kappa

Relativistic quantum number.

Type:	integer
Use:	required
XPath:	/spdb/sp/atomicState/@kappa

Attribute: l

Azimuthal quantum number.

Type:	integer
Use:	required
XPath:	/spdb/sp/atomicState/@l

Attribute: n

Principal quantum number.

Type:	integer
Use:	required
XPath:	/spdb/sp/atomicState/@n

Attribute: occ

Ocuppation number.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/atomicState/@occ

Element: basis

Definion of the APW basis.

contains:	default (required) custom (optional) lo (optional)
XPath:	/spdb/sp/basis

Element: default

Global definition of APW functions (valid for all L $\le$ lmaxapw).

contains:	wf (optional)
XPath:	/spdb/sp/basis/default

This element allows for specification of the following attributes: searchE, trialEnergy, type

Attribute: searchE

If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition

(1)

\begin{align} \psi(R_{MT})=0. \end{align}

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/spdb/sp/basis/default/@searchE

Attribute: trialEnergy

Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation)

Type:	fortrandouble
Default:	"0.15d0"
Use:	optional
XPath:	/spdb/sp/basis/default/@trialEnergy

Attribute: type

Augmentation type (LAPW or APW+lo). Default lapw.

Type:	string
Default:	"lapw"
Use:	optional
XPath:	/spdb/sp/basis/default/@type

Element: custom

Custom definition of APW for a given L.

contains:	wf (optional)
XPath:	/spdb/sp/basis/custom

This element allows for specification of the following attributes: l (required), kappa, n, searchE, trialEnergy, type

Attribute: kappa

Specifies the relativistic quantum number kappa = (l-j)(2j+1). If it is not equal to zero, the radial functions are calculated with the Dirac equation instead of the Schrodinger equation. This is useful for calculations with spin-orbit coupling and should be used along with the second variation with local orbitals (svlo), a method to be added soon.

Type:	integer
Default:	"0"
Use:	optional
XPath:	/spdb/sp/basis/custom/@kappa

Attribute: l

Specifies the azimuthal quantum number for which the custom definition of APW function applies.

Type:	integer
Use:	required
XPath:	/spdb/sp/basis/custom/@l

Attribute: n

Specifies the principal quantum number for which the custom definition applies. If given, automatically computed trial energies are used.

Type:	integer
Default:	"-1"
Use:	optional
XPath:	/spdb/sp/basis/custom/@n

Attribute: searchE

If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition

(2)

\begin{align} \psi(R_{MT})=0. \end{align}

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/spdb/sp/basis/custom/@searchE

Attribute: trialEnergy

Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation)

Type:	fortrandouble
Default:	"0.15d0"
Use:	optional
XPath:	/spdb/sp/basis/custom/@trialEnergy

Attribute: type

Augmentation type (LAPW or APW+lo). Default apw+lo.

Type:	string
Default:	"apw+lo"
Use:	optional
XPath:	/spdb/sp/basis/custom/@type

Element: lo

Definition of the local orbitals (LO). Note that the local orbitals corresponding to the APW+lo basis type are included automatically and need not to be specified here.

contains:	wf (required)
XPath:	/spdb/sp/basis/lo

This element allows for specification of the following attributes: l (required), wfproj

Attribute: l

Azimuthal quantum number for which the local orbital is defined.

Type:	integer
Use:	required
XPath:	/spdb/sp/basis/lo/@l

Attribute: wfproj

Use this local orbital for projection while constructing Wannier functions.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/spdb/sp/basis/lo/@wfproj

Reused Elements

The following elements can occur more than once in the input file. There for they are listed separately.

Element: atomicState

The atomicState element lists the atomic states that schould be used to approximate the wavefunction in the sphere. They can be marked as core or none core electrons by the core attribute. Core electrons are threated separately by numeric itegration.

Type:	no content
XPath:	/spdb/sp/atomicState
Parent:	/spdb/sp

This element allows for specification of the following attributes: core (required), kappa (required), l (required), n (required), occ (required)

Attribute: core

If true, state is threated as core state in the calculation.

Type:	boolean
Use:	required
XPath:	/spdb/sp/atomicState/@core

Attribute: kappa

Relativistic quantum number.

Type:	integer
Use:	required
XPath:	/spdb/sp/atomicState/@kappa

Attribute: l

Azimuthal quantum number.

Type:	integer
Use:	required
XPath:	/spdb/sp/atomicState/@l

Attribute: n

Principal quantum number.

Type:	integer
Use:	required
XPath:	/spdb/sp/atomicState/@n

Attribute: occ

Ocuppation number.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/atomicState/@occ

Element: wf

Defines the radial part of an atomic wavefunction. This functions used to construct a lapw orbital. The actual basis functions for the calculation inside the MT are linear combinations of these and $Y_{lm}$.

Type:	no content
XPath:	/wf
Parent:	/spdb/sp/basis/custom /spdb/sp/basis/lo /spdb/sp/basis/default

This element allows for specification of the following attributes: matchingOrder (required), searchE (required), kappa, n, trialEnergy

Attribute: kappa

Specifies the relativistic quantum number kappa = (l-j)(2j+1). If it is not equal to zero, the radial functions are calculated with the Dirac equation instead of the Schrodinger equation. This is useful for calculations with spin-orbit coupling and should be used along with the second variation with local orbitals (svlo), a method to be added soon.

Type:	integer
Default:	"0"
Use:	optional
XPath:	/wf/@kappa

Attribute: matchingOrder

Gives the order of the derivative that must be matched to the plain wave.

Type:	integer
Use:	required
XPath:	/wf/@matchingOrder

Attribute: n

Specifies the principal quantum number of the wave function. If given, automatically computed trial energies are used.

Type:	integer
Default:	"-1"
Use:	optional
XPath:	/wf/@n

Attribute: searchE

If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition

(3)

\begin{align} \psi(R_{MT})=0. \end{align}

Type:	boolean
Use:	required
XPath:	/wf/@searchE

Attribute: trialEnergy

Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation)

Type:	fortrandouble
Default:	"0.15d0"
Use:	optional
XPath:	/wf/@trialEnergy

Element: custom

Custom definition of APW for a given L.

contains:	wf (optional)
XPath:	/spdb/sp/basis/custom
Parent:	/spdb/sp/basis

This element allows for specification of the following attributes: l (required), kappa, n, searchE, trialEnergy, type

Attribute: kappa

Specifies the relativistic quantum number kappa = (l-j)(2j+1). If it is not equal to zero, the radial functions are calculated with the Dirac equation instead of the Schrodinger equation. This is useful for calculations with spin-orbit coupling and should be used along with the second variation with local orbitals (svlo), a method to be added soon.

Type:	integer
Default:	"0"
Use:	optional
XPath:	/spdb/sp/basis/custom/@kappa

Attribute: l

Specifies the azimuthal quantum number for which the custom definition of APW function applies.

Type:	integer
Use:	required
XPath:	/spdb/sp/basis/custom/@l

Attribute: n

Specifies the principal quantum number for which the custom definition applies. If given, automatically computed trial energies are used.

Type:	integer
Default:	"-1"
Use:	optional
XPath:	/spdb/sp/basis/custom/@n

Attribute: searchE

If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition

(4)

\begin{align} \psi(R_{MT})=0. \end{align}

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/spdb/sp/basis/custom/@searchE

Attribute: trialEnergy

Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation)

Type:	fortrandouble
Default:	"0.15d0"
Use:	optional
XPath:	/spdb/sp/basis/custom/@trialEnergy

Attribute: type

Augmentation type (LAPW or APW+lo). Default apw+lo.

Type:	string
Default:	"apw+lo"
Use:	optional
XPath:	/spdb/sp/basis/custom/@type

Element: lo

Definition of the local orbitals (LO). Note that the local orbitals corresponding to the APW+lo basis type are included automatically and need not to be specified here.

contains:	wf (required)
XPath:	/spdb/sp/basis/lo
Parent:	/spdb/sp/basis

This element allows for specification of the following attributes: l (required), wfproj

Attribute: l

Azimuthal quantum number for which the local orbital is defined.

Type:	integer
Use:	required
XPath:	/spdb/sp/basis/lo/@l

Attribute: wfproj

Use this local orbital for projection while constructing Wannier functions.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/spdb/sp/basis/lo/@wfproj

Element: sp

A species is an atom type definition containing all information to construct the basis functions.

contains:	muffinTin (required) atomicState (required) basis (required)
XPath:	/spdb/sp
Parent:	/spdb

This element allows for specification of the following attributes: chemicalSymbol (required), mass (required), z (required), name

Attribute: chemicalSymbol

Chemical Symbol.

Type:	ID
Use:	required
XPath:	/spdb/sp/@chemicalSymbol

Attribute: mass

Mass in $m_e$.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/@mass

Attribute: name

Optional element name.

Type:	string
Use:	optional
XPath:	/spdb/sp/@name

Attribute: z

Atomic number.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/@z

Element: muffinTin

This element gives the size of the muffin tin radius and the resolution of the radial functions.

Type:	no content
XPath:	/spdb/sp/muffinTin

This element allows for specification of the following attributes: radialmeshPoints (required), radius (required), rinf (required), rmin (required)

Attribute: radialmeshPoints

Number of data points for radial atomic functions.

Type:	integer
Use:	required
XPath:	/spdb/sp/muffinTin/@radialmeshPoints

Attribute: radius

The radius of the muffin tin sphere.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/muffinTin/@radius

Attribute: rinf

Radius from which the influence on the potential is regarded to be negligible.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/muffinTin/@rinf

Attribute: rmin

The radius where radial mesh begins.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/muffinTin/@rmin

Element: atomicState

The atomicState element lists the atomic states that schould be used to approximate the wavefunction in the sphere. They can be marked as core or none core electrons by the core attribute. Core electrons are threated separately by numeric itegration.

Type:	no content
XPath:	/spdb/sp/atomicState

This element allows for specification of the following attributes: core (required), kappa (required), l (required), n (required), occ (required)

Attribute: core

If true, state is threated as core state in the calculation.

Type:	boolean
Use:	required
XPath:	/spdb/sp/atomicState/@core

Attribute: kappa

Relativistic quantum number.

Type:	integer
Use:	required
XPath:	/spdb/sp/atomicState/@kappa

Attribute: l

Azimuthal quantum number.

Type:	integer
Use:	required
XPath:	/spdb/sp/atomicState/@l

Attribute: n

Principal quantum number.

Type:	integer
Use:	required
XPath:	/spdb/sp/atomicState/@n

Attribute: occ

Ocuppation number.

Type:	fortrandouble
Use:	required
XPath:	/spdb/sp/atomicState/@occ

Element: basis

Definion of the APW basis.

contains:	default (required) custom (optional) lo (optional)
XPath:	/spdb/sp/basis

Element: default

Global definition of APW functions (valid for all L $\le$ lmaxapw).

contains:	wf (optional)
XPath:	/spdb/sp/basis/default

This element allows for specification of the following attributes: searchE, trialEnergy, type

Attribute: searchE

If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition

(5)

\begin{align} \psi(R_{MT})=0. \end{align}

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/spdb/sp/basis/default/@searchE

Attribute: trialEnergy

Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation)

Type:	fortrandouble
Default:	"0.15d0"
Use:	optional
XPath:	/spdb/sp/basis/default/@trialEnergy

Attribute: type

Augmentation type (LAPW or APW+lo). Default lapw.

Type:	string
Default:	"lapw"
Use:	optional
XPath:	/spdb/sp/basis/default/@type

Element: custom

Custom definition of APW for a given L.

contains:	wf (optional)
XPath:	/spdb/sp/basis/custom

This element allows for specification of the following attributes: l (required), kappa, n, searchE, trialEnergy, type

Attribute: kappa

Specifies the relativistic quantum number kappa = (l-j)(2j+1). If it is not equal to zero, the radial functions are calculated with the Dirac equation instead of the Schrodinger equation. This is useful for calculations with spin-orbit coupling and should be used along with the second variation with local orbitals (svlo), a method to be added soon.

Type:	integer
Default:	"0"
Use:	optional
XPath:	/spdb/sp/basis/custom/@kappa

Attribute: l

Specifies the azimuthal quantum number for which the custom definition of APW function applies.

Type:	integer
Use:	required
XPath:	/spdb/sp/basis/custom/@l

Attribute: n

Specifies the principal quantum number for which the custom definition applies. If given, automatically computed trial energies are used.

Type:	integer
Default:	"-1"
Use:	optional
XPath:	/spdb/sp/basis/custom/@n

Attribute: searchE

If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition

(6)

\begin{align} \psi(R_{MT})=0. \end{align}

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/spdb/sp/basis/custom/@searchE

Attribute: trialEnergy

Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation)

Type:	fortrandouble
Default:	"0.15d0"
Use:	optional
XPath:	/spdb/sp/basis/custom/@trialEnergy

Attribute: type

Augmentation type (LAPW or APW+lo). Default apw+lo.

Type:	string
Default:	"apw+lo"
Use:	optional
XPath:	/spdb/sp/basis/custom/@type

Element: lo

Definition of the local orbitals (LO). Note that the local orbitals corresponding to the APW+lo basis type are included automatically and need not to be specified here.

contains:	wf (required)
XPath:	/spdb/sp/basis/lo

This element allows for specification of the following attributes: l (required), wfproj

Attribute: l

Azimuthal quantum number for which the local orbital is defined.

Type:	integer
Use:	required
XPath:	/spdb/sp/basis/lo/@l

Attribute: wfproj

Use this local orbital for projection while constructing Wannier functions.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/spdb/sp/basis/lo/@wfproj

Data Types

The Input definition uses derived data types. These are described here.

Type fortrandouble

The type fortrandouble allows to use the letters "eEdDqQ" for exponent operators. This alters in what precision the number is parsed.