 This document describes the file format for the species definitions. 
[[# spdb]]
+ Element:##blue| spdb##
  
  Species-database element contains the species element [[span class="elementlink"]]**{{[#sp sp]}}**[[/span]]

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#sp sp]}}**[[/span]]  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# sp]]
+ Element:##blue| sp##
  
   A species is an atom type definition containing all information to construct the basis functions. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#muffinTin muffinTin]}}**[[/span]] (required)  
[[span class="elementlink"]]**{{[#atomicState atomicState]}}**[[/span]] (required)  
[[span class="elementlink"]]**{{[#basis basis]}}**[[/span]] (required)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attspchemicalSymbol chemicalSymbol]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attspmass mass]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attspz z]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attspname name]}}**[[/span]]
  [[# attchemicalSymbol]]
    [[# attspchemicalSymbol]]
  
++ Attribute:  ##green|chemicalSymbol##  
    Chemical Symbol.

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]ID
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#attspchemicalSymbol @chemicalSymbol] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attmass]]
    [[# attspmass]]
  
++ Attribute:  ##green|mass##  
    Mass in [[$ m_e $]].

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#attspmass @mass] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attname]]
    [[# attspname]]
  
++ Attribute:  ##green|name##  
    Optional element name.

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]string
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#attspname @name] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attz]]
    [[# attspz]]
  
++ Attribute:  ##green|z##  
    Atomic number.

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#attspz @z] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# muffinTin]]
+ Element:##blue| muffinTin##
  
   This element gives the size of the muffin tin radius and the resolution of the radial functions. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]] no  content  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attmuffinTinradialmeshPoints radialmeshPoints]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attmuffinTinradius radius]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attmuffinTinrinf rinf]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attmuffinTinrmin rmin]}}**[[/span]] ##red|(required)##
  [[# attradialmeshPoints]]
    [[# attmuffinTinradialmeshPoints]]
  
++ Attribute:  ##green|radialmeshPoints##  
     Number of data points for radial atomic functions. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin]/[#attmuffinTinradialmeshPoints @radialmeshPoints] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attradius]]
    [[# attmuffinTinradius]]
  
++ Attribute:  ##green|radius##  
     The radius of the muffin tin sphere. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin]/[#attmuffinTinradius @radius] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attrinf]]
    [[# attmuffinTinrinf]]
  
++ Attribute:  ##green|rinf##  
     Radius from which the influence on the potential is regarded to be negligible. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin]/[#attmuffinTinrinf @rinf] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attrmin]]
    [[# attmuffinTinrmin]]
  
++ Attribute:  ##green|rmin##  
     The radius where radial mesh begins. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin]/[#attmuffinTinrmin @rmin] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# atomicState]]
+ Element:##blue| atomicState##
  
   The [[span class="elementlink"]]**{{[#atomicState atomicState]}}**[[/span]] 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 [[span class="attributelink"]]**{{[#attcore core]}}**[[/span]] attribute. Core electrons are threated separately by numeric itegration. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]] no  content  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attatomicStatecore core]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStatekappa kappa]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStatel l]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStaten n]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStateocc occ]}}**[[/span]] ##red|(required)##
  [[# attcore]]
    [[# attatomicStatecore]]
  
++ Attribute:  ##green|core##  
     If {{true}}, state is threated as core state in the calculation. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]boolean
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStatecore @core] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attkappa]]
    [[# attatomicStatekappa]]
  
++ Attribute:  ##green|kappa##  
     Relativistic quantum number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStatekappa @kappa] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attl]]
    [[# attatomicStatel]]
  
++ Attribute:  ##green|l##  
     Azimuthal quantum number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStatel @l] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attn]]
    [[# attatomicStaten]]
  
++ Attribute:  ##green|n##  
     Principal quantum number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStaten @n] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attocc]]
    [[# attatomicStateocc]]
  
++ Attribute:  ##green|occ##  
     Ocuppation number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStateocc @occ] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# basis]]
+ Element:##blue| basis##
  
   Definion of the APW basis. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#default default]}}**[[/span]] (required)  
[[span class="elementlink"]]**{{[#custom custom]}}**[[/span]] (optional)  
[[span class="elementlink"]]**{{[#lo lo]}}**[[/span]] (optional)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# default]]
+ Element:##blue| default##
  
   Global definition of APW functions (valid for all L [[$ \le $]]  {{lmaxapw}}). 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#wf wf]}}**[[/span]] (optional)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#default default] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attdefaultsearchE searchE]}}**[[/span]], [[span class="attributelink"]]**{{[#attdefaulttrialEnergy trialEnergy]}}**[[/span]], [[span class="attributelink"]]**{{[#attdefaulttype type]}}**[[/span]]
  [[# attsearchE]]
    [[# attdefaultsearchE]]
  
++ Attribute:  ##green|searchE##  
     If {{true}} the energy of the radial wave function, [[$ E_0 $]] is optimized to match the boundary condition  
[[math label]] 
\psi(R_{MT})=0.
[[/math]]
  

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]boolean
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"true"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#default default]/[#attdefaultsearchE @searchE] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttrialEnergy]]
    [[# attdefaulttrialEnergy]]
  
++ Attribute:  ##green|trialEnergy##  
     Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation) 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"0.15d0"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#default default]/[#attdefaulttrialEnergy @trialEnergy] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttype]]
    [[# attdefaulttype]]
  
++ Attribute:  ##green|type##  
     Augmentation type (LAPW or APW+lo). Default lapw. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]string
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"lapw"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#default default]/[#attdefaulttype @type] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# custom]]
+ Element:##blue| custom##
  
   Custom definition of APW for a given L. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#wf wf]}}**[[/span]] (optional)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attcustoml l]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attcustomsearchE searchE]}}**[[/span]], [[span class="attributelink"]]**{{[#attcustomtrialEnergy trialEnergy]}}**[[/span]], [[span class="attributelink"]]**{{[#attcustomtype type]}}**[[/span]]
  [[# attl]]
    [[# attcustoml]]
  
++ Attribute:  ##green|l##  
     Specifies the azimuthal quantum number for which the custom definition of APW function applies. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustoml @l] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attsearchE]]
    [[# attcustomsearchE]]
  
++ Attribute:  ##green|searchE##  
     If {{true}} the energy of the radial wave function, [[$ E_0 $]] is optimized to match the boundary condition  
[[math label]] 
\psi(R_{MT})=0.
[[/math]]
  

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]boolean
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"true"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustomsearchE @searchE] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttrialEnergy]]
    [[# attcustomtrialEnergy]]
  
++ Attribute:  ##green|trialEnergy##  
     Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation) 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"0.15d0"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustomtrialEnergy @trialEnergy] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttype]]
    [[# attcustomtype]]
  
++ Attribute:  ##green|type##  
     Augmentation type (LAPW or APW+lo). Default apw+lo. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]string
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"apw+lo"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustomtype @type] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# lo]]
+ Element:##blue| 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. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#wf wf]}}**[[/span]] (required)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#lo lo] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attlol l]}}**[[/span]] ##red|(required)##
  [[# attl]]
    [[# attlol]]
  
++ Attribute:  ##green|l##  
     Azimuthal quantum number for which the local orbital is defined. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#lo lo]/[#attlol @l] }}[[/cell]] [[/row]]
  
[[/table]]
  
+ Reused Elements
    
    The following elements can occur more than once in the input file. There for they are [[[ref:common| listed separately]]].
  
[[# atomicState]]
+ Element:##blue| atomicState##
  
   The [[span class="elementlink"]]**{{[#atomicState atomicState]}}**[[/span]] 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 [[span class="attributelink"]]**{{[#attcore core]}}**[[/span]] attribute. Core electrons are threated separately by numeric itegration. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]] no  content  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState] }}[[/cell]] [[/row]]
  [[row]] [[cell style=" vertical-align:top;" ]] **Parent:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]
 }}[[/cell]] [[/row]]
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attatomicStatecore core]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStatekappa kappa]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStatel l]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStaten n]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStateocc occ]}}**[[/span]] ##red|(required)##
  [[# attcore]]
    [[# attatomicStatecore]]
  
++ Attribute:  ##green|core##  
     If {{true}}, state is threated as core state in the calculation. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]boolean
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStatecore @core] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attkappa]]
    [[# attatomicStatekappa]]
  
++ Attribute:  ##green|kappa##  
     Relativistic quantum number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStatekappa @kappa] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attl]]
    [[# attatomicStatel]]
  
++ Attribute:  ##green|l##  
     Azimuthal quantum number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStatel @l] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attn]]
    [[# attatomicStaten]]
  
++ Attribute:  ##green|n##  
     Principal quantum number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStaten @n] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attocc]]
    [[# attatomicStateocc]]
  
++ Attribute:  ##green|occ##  
     Ocuppation number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStateocc @occ] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# wf]]
+ Element:##blue| 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} $]].

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]] no  content  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#wf wf] }}[[/cell]] [[/row]]
  [[row]] [[cell style=" vertical-align:top;" ]] **Parent:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]
[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#lo lo]
[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#default default]
 }}[[/cell]] [[/row]]
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attwfmatchingOrder matchingOrder]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attwfsearchE searchE]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attwftrialEnergy trialEnergy]}}**[[/span]] ##red|(required)##
  [[# attmatchingOrder]]
    [[# attwfmatchingOrder]]
  
++ Attribute:  ##green|matchingOrder##  
     Gives the order of the derivative that must be matched to the plain wave. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#wf wf]/[#attwfmatchingOrder @matchingOrder] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attsearchE]]
    [[# attwfsearchE]]
  
++ Attribute:  ##green|searchE##  
     If {{true}} the energy of the radial wave function, [[$ E_0 $]] is optimized to match the boundary condition  
[[math label]] 
\psi(R_{MT})=0.
[[/math]]
  

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]boolean
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#wf wf]/[#attwfsearchE @searchE] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttrialEnergy]]
    [[# attwftrialEnergy]]
  
++ Attribute:  ##green|trialEnergy##  
     Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation) 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#wf wf]/[#attwftrialEnergy @trialEnergy] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# custom]]
+ Element:##blue| custom##
  
   Custom definition of APW for a given L. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#wf wf]}}**[[/span]] (optional)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom] }}[[/cell]] [[/row]]
  [[row]] [[cell style=" vertical-align:top;" ]] **Parent:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]
 }}[[/cell]] [[/row]]
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attcustoml l]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attcustomsearchE searchE]}}**[[/span]], [[span class="attributelink"]]**{{[#attcustomtrialEnergy trialEnergy]}}**[[/span]], [[span class="attributelink"]]**{{[#attcustomtype type]}}**[[/span]]
  [[# attl]]
    [[# attcustoml]]
  
++ Attribute:  ##green|l##  
     Specifies the azimuthal quantum number for which the custom definition of APW function applies. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustoml @l] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attsearchE]]
    [[# attcustomsearchE]]
  
++ Attribute:  ##green|searchE##  
     If {{true}} the energy of the radial wave function, [[$ E_0 $]] is optimized to match the boundary condition  
[[math label]] 
\psi(R_{MT})=0.
[[/math]]
  

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]boolean
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"true"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustomsearchE @searchE] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttrialEnergy]]
    [[# attcustomtrialEnergy]]
  
++ Attribute:  ##green|trialEnergy##  
     Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation) 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"0.15d0"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustomtrialEnergy @trialEnergy] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttype]]
    [[# attcustomtype]]
  
++ Attribute:  ##green|type##  
     Augmentation type (LAPW or APW+lo). Default apw+lo. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]string
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"apw+lo"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustomtype @type] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# lo]]
+ Element:##blue| 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. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#wf wf]}}**[[/span]] (required)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#lo lo] }}[[/cell]] [[/row]]
  [[row]] [[cell style=" vertical-align:top;" ]] **Parent:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]
 }}[[/cell]] [[/row]]
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attlol l]}}**[[/span]] ##red|(required)##
  [[# attl]]
    [[# attlol]]
  
++ Attribute:  ##green|l##  
     Azimuthal quantum number for which the local orbital is defined. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#lo lo]/[#attlol @l] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# sp]]
+ Element:##blue| sp##
  
   A species is an atom type definition containing all information to construct the basis functions. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#muffinTin muffinTin]}}**[[/span]] (required)  
[[span class="elementlink"]]**{{[#atomicState atomicState]}}**[[/span]] (required)  
[[span class="elementlink"]]**{{[#basis basis]}}**[[/span]] (required)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp] }}[[/cell]] [[/row]]
  [[row]] [[cell style=" vertical-align:top;" ]] **Parent:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]
 }}[[/cell]] [[/row]]
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attspchemicalSymbol chemicalSymbol]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attspmass mass]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attspz z]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attspname name]}}**[[/span]]
  [[# attchemicalSymbol]]
    [[# attspchemicalSymbol]]
  
++ Attribute:  ##green|chemicalSymbol##  
    Chemical Symbol.

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]ID
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#attspchemicalSymbol @chemicalSymbol] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attmass]]
    [[# attspmass]]
  
++ Attribute:  ##green|mass##  
    Mass in [[$ m_e $]].

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#attspmass @mass] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attname]]
    [[# attspname]]
  
++ Attribute:  ##green|name##  
    Optional element name.

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]string
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#attspname @name] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attz]]
    [[# attspz]]
  
++ Attribute:  ##green|z##  
    Atomic number.

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#attspz @z] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# muffinTin]]
+ Element:##blue| muffinTin##
  
   This element gives the size of the muffin tin radius and the resolution of the radial functions. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]] no  content  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attmuffinTinradialmeshPoints radialmeshPoints]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attmuffinTinradius radius]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attmuffinTinrinf rinf]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attmuffinTinrmin rmin]}}**[[/span]] ##red|(required)##
  [[# attradialmeshPoints]]
    [[# attmuffinTinradialmeshPoints]]
  
++ Attribute:  ##green|radialmeshPoints##  
     Number of data points for radial atomic functions. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin]/[#attmuffinTinradialmeshPoints @radialmeshPoints] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attradius]]
    [[# attmuffinTinradius]]
  
++ Attribute:  ##green|radius##  
     The radius of the muffin tin sphere. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin]/[#attmuffinTinradius @radius] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attrinf]]
    [[# attmuffinTinrinf]]
  
++ Attribute:  ##green|rinf##  
     Radius from which the influence on the potential is regarded to be negligible. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin]/[#attmuffinTinrinf @rinf] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attrmin]]
    [[# attmuffinTinrmin]]
  
++ Attribute:  ##green|rmin##  
     The radius where radial mesh begins. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#muffinTin muffinTin]/[#attmuffinTinrmin @rmin] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# atomicState]]
+ Element:##blue| atomicState##
  
   The [[span class="elementlink"]]**{{[#atomicState atomicState]}}**[[/span]] 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 [[span class="attributelink"]]**{{[#attcore core]}}**[[/span]] attribute. Core electrons are threated separately by numeric itegration. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]] no  content  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attatomicStatecore core]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStatekappa kappa]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStatel l]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStaten n]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attatomicStateocc occ]}}**[[/span]] ##red|(required)##
  [[# attcore]]
    [[# attatomicStatecore]]
  
++ Attribute:  ##green|core##  
     If {{true}}, state is threated as core state in the calculation. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]boolean
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStatecore @core] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attkappa]]
    [[# attatomicStatekappa]]
  
++ Attribute:  ##green|kappa##  
     Relativistic quantum number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStatekappa @kappa] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attl]]
    [[# attatomicStatel]]
  
++ Attribute:  ##green|l##  
     Azimuthal quantum number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStatel @l] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attn]]
    [[# attatomicStaten]]
  
++ Attribute:  ##green|n##  
     Principal quantum number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStaten @n] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attocc]]
    [[# attatomicStateocc]]
  
++ Attribute:  ##green|occ##  
     Ocuppation number. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#atomicState atomicState]/[#attatomicStateocc @occ] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# basis]]
+ Element:##blue| basis##
  
   Definion of the APW basis. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#default default]}}**[[/span]] (required)  
[[span class="elementlink"]]**{{[#custom custom]}}**[[/span]] (optional)  
[[span class="elementlink"]]**{{[#lo lo]}}**[[/span]] (optional)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# default]]
+ Element:##blue| default##
  
   Global definition of APW functions (valid for all L [[$ \le $]]  {{lmaxapw}}). 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#wf wf]}}**[[/span]] (optional)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#default default] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attdefaultsearchE searchE]}}**[[/span]], [[span class="attributelink"]]**{{[#attdefaulttrialEnergy trialEnergy]}}**[[/span]], [[span class="attributelink"]]**{{[#attdefaulttype type]}}**[[/span]]
  [[# attsearchE]]
    [[# attdefaultsearchE]]
  
++ Attribute:  ##green|searchE##  
     If {{true}} the energy of the radial wave function, [[$ E_0 $]] is optimized to match the boundary condition  
[[math label]] 
\psi(R_{MT})=0.
[[/math]]
  

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]boolean
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"true"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#default default]/[#attdefaultsearchE @searchE] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttrialEnergy]]
    [[# attdefaulttrialEnergy]]
  
++ Attribute:  ##green|trialEnergy##  
     Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation) 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"0.15d0"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#default default]/[#attdefaulttrialEnergy @trialEnergy] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttype]]
    [[# attdefaulttype]]
  
++ Attribute:  ##green|type##  
     Augmentation type (LAPW or APW+lo). Default lapw. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]string
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"lapw"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#default default]/[#attdefaulttype @type] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# custom]]
+ Element:##blue| custom##
  
   Custom definition of APW for a given L. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#wf wf]}}**[[/span]] (optional)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attcustoml l]}}**[[/span]] ##red|(required)##, [[span class="attributelink"]]**{{[#attcustomsearchE searchE]}}**[[/span]], [[span class="attributelink"]]**{{[#attcustomtrialEnergy trialEnergy]}}**[[/span]], [[span class="attributelink"]]**{{[#attcustomtype type]}}**[[/span]]
  [[# attl]]
    [[# attcustoml]]
  
++ Attribute:  ##green|l##  
     Specifies the azimuthal quantum number for which the custom definition of APW function applies. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustoml @l] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# attsearchE]]
    [[# attcustomsearchE]]
  
++ Attribute:  ##green|searchE##  
     If {{true}} the energy of the radial wave function, [[$ E_0 $]] is optimized to match the boundary condition  
[[math label]] 
\psi(R_{MT})=0.
[[/math]]
  

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]boolean
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"true"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustomsearchE @searchE] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttrialEnergy]]
    [[# attcustomtrialEnergy]]
  
++ Attribute:  ##green|trialEnergy##  
     Energy level of the radial wave function (initial condition for numerical radial Schrodinger equation) 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]][#fortrandouble fortrandouble]
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"0.15d0"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustomtrialEnergy @trialEnergy] }}[[/cell]] [[/row]]
  
[[/table]]
  
  [[# atttype]]
    [[# attcustomtype]]
  
++ Attribute:  ##green|type##  
     Augmentation type (LAPW or APW+lo). Default apw+lo. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]string
 [[/cell]][[/row]]
[[row]] [[cell]] **Default:** [[/cell]][[cell]] {{"apw+lo"}} [[/cell]][[/row]]
 
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  optional [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#custom custom]/[#attcustomtype @type] }}[[/cell]] [[/row]]
  
[[/table]]
  
[[# lo]]
+ Element:##blue| 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. 

[[table ]]
[[row]]
 [[cell style=" vertical-align:top;" ]] **contains:** [[/cell]] [[cell]]  
[[span class="elementlink"]]**{{[#wf wf]}}**[[/span]] (required)  
 [[/cell]][[/row]][[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#lo lo] }}[[/cell]] [[/row]]
  
[[/table]]
  
          This element allows for specification of the following attributes:  [[span class="attributelink"]]**{{[#attlol l]}}**[[/span]] ##red|(required)##
  [[# attl]]
    [[# attlol]]
  
++ Attribute:  ##green|l##  
     Azimuthal quantum number for which the local orbital is defined. 

[[table ]]
[[row]]
[[cell style=" vertical-align:top;" ]] **Type:** [[/cell]] [[cell]]integer
 [[/cell]][[/row]]
[[row]] [[cell]] **Use:** [[/cell]][[cell]]  required [[/cell]][[/row]]
 [[row]] [[cell]] **XPath:** [[/cell]][[cell]] {{[[[ref:|]]]/[#spdb spdb]/[#sp sp]/[#basis basis]/[#lo lo]/[#attlol @l] }}[[/cell]] [[/row]]
  
[[/table]]
  
+ Data Types
 
 The Input definition uses derived data types. These  [[[ref:common| are described here]]].
  
  [[# fortrandouble]]
++ Type   fortrandouble
  
   The type {{fortrandouble}} allows to use the letters {{"eEdDqQ"}} for exponent operators. This alters in what precision the number is parsed. 