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)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), searchE, trialEnergy, type
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: searchE
If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition
(2)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), trialEnergy (required)
Attribute: matchingOrder
Gives the order of the derivative that must be matched to the plain wave.
Type: | integer |
Use: | required |
XPath: | /wf/@matchingOrder |
Attribute: searchE
If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition
(3)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 |
Use: | required |
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), searchE, trialEnergy, type
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: searchE
If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition
(4)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)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), searchE, trialEnergy, type
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: searchE
If true the energy of the radial wave function, $E_0$ is optimized to match the boundary condition
(6)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.