r_inpXML.F90 91.5 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------

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MODULE m_rinpXML

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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!! The routine r_inpXML reads in the inp.xml file
!!!
!!!                               GM'16
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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CONTAINS
SUBROUTINE r_inpXML(&
&                   atoms,obsolete,vacuum,input,stars,sliceplot,banddos,dimension,&
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&                   cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,enpara,sphhar,l_opti,&
&                   noel,namex,relcor,a1,a2,a3,scale,dtild,xmlElectronStates,&
&                   xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType)
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   USE iso_c_binding
   USE m_juDFT
   USE m_types
   USE m_symdata , ONLY : nammap, ord2, l_c2
   USE m_rwsymfile
   USE m_xmlIntWrapFort
   USE m_inv3
   USE m_spg2set
   USE m_closure, ONLY : check_close
   USE m_symproperties
   USE m_calculator
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   USE m_icorrkeys
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   USE m_constants
   USE m_hybridmix, ONLY : aMix_VHSE, omega_VHSE
   USE m_julia
   USE m_kptgen_hybrid
   USE m_od_kptsgen
   USE m_strgndim
   USE m_strgn
   USE m_od_strgn1
   USE m_localsym
   USE m_od_chisym
   USE m_ylm
   USE m_convndim
   USE m_dwigner
   USE m_mapatom
   USE m_od_mapatom
   USE m_inpeig
   USE m_prpqfft
   USE m_prpxcfft
   USE m_stepf
   USE m_convn
   USE m_efield
   USE m_writegw
   USE m_apwsdim
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   USE m_sort
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   USE m_enpara,    ONLY : r_enpara
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   IMPLICIT NONE

   TYPE(t_input),INTENT(INOUT)   :: input
   TYPE(t_sym),INTENT(INOUT)     :: sym
   TYPE(t_stars),INTENT(INOUT)   :: stars 
   TYPE(t_atoms),INTENT(INOUT)   :: atoms
   TYPE(t_vacuum),INTENT(INOUT)   :: vacuum
   TYPE(t_obsolete),INTENT(INOUT) :: obsolete
   TYPE(t_kpts),INTENT(INOUT)     :: kpts
   TYPE(t_oneD),INTENT(INOUT)     :: oneD
   TYPE(t_hybrid),INTENT(INOUT)   :: hybrid
   TYPE(t_Jij),INTENT(INOUT)      :: Jij
   TYPE(t_cell),INTENT(INOUT)     :: cell
   TYPE(t_banddos),INTENT(INOUT)  :: banddos
   TYPE(t_sliceplot),INTENT(INOUT):: sliceplot
   TYPE(t_xcpot),INTENT(INOUT)    :: xcpot
   TYPE(t_noco),INTENT(INOUT)     :: noco
   TYPE(t_dimension),INTENT(OUT)  :: dimension
   TYPE(t_enpara)   ,INTENT(OUT)  :: enpara
   TYPE(t_sphhar)   ,INTENT(OUT)  :: sphhar
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   LOGICAL, INTENT(OUT)           :: l_opti
   INTEGER,          ALLOCATABLE, INTENT(INOUT) :: xmlElectronStates(:,:)
   INTEGER,          ALLOCATABLE, INTENT(INOUT) :: atomTypeSpecies(:)
   INTEGER,          ALLOCATABLE, INTENT(INOUT) :: speciesRepAtomType(:)
   REAL,             ALLOCATABLE, INTENT(INOUT) :: xmlCoreOccs(:,:,:)
   LOGICAL,          ALLOCATABLE, INTENT(INOUT) :: xmlPrintCoreStates(:,:)
   CHARACTER(len=3), ALLOCATABLE, INTENT(INOUT) :: noel(:)
   CHARACTER(len=4), INTENT(OUT)  :: namex
   CHARACTER(len=12), INTENT(OUT) :: relcor
   REAL, INTENT(OUT)              :: a1(3),a2(3),a3(3)
   REAL, INTENT(OUT)              :: scale, dtild
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   CHARACTER(len=8) :: name(10)

!+odim
   INTEGER MM,vM,m_cyl
   LOGICAL invs1,zrfs1
   INTEGER chi,rot
   LOGICAL d1,band
   NAMELIST /odim/ d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
!-odim
! ..
! ..  Local Variables
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   REAL     :: scpos  ,zc   
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   INTEGER ieq,i,k,na,n,ii
   REAL s3,ah,a,hs2,rest
   LOGICAL l_hyb,l_sym,ldum
   INTEGER :: ierr
! ..
!...  Local Arrays
!   CHARACTER :: helpchar(atoms%ntypd)
   CHARACTER(len=  4) :: chntype
   CHARACTER(len= 41) :: chform
   CHARACTER(len=100) :: line

!     added for HF and hybrid functionals
   REAL                  ::  aMix,omega
   INTEGER               :: idum
   CHARACTER (len=1)     ::  check

   CHARACTER(len=20) :: tempNumberString, speciesName
   CHARACTER(len=150) :: format
   CHARACTER(len=20) :: mixingScheme
   CHARACTER(len=10) :: loType
   LOGICAL :: kptGamma, l_relcor
   INTEGER :: iAtomType, startCoreStates, endCoreStates
   CHARACTER(len=100) :: xPosString, yPosString, zPosString
   CHARACTER(len=200) :: coreStatesString
!   REAL :: tempTaual(3,atoms%nat)
   CHARACTER(len=7) :: coreStateList(29) !'(1s1/2)'
   CHARACTER(len=4) :: nobleGasConfigList(6) !'[He]'
   INTEGER          :: nobleGasNumStatesList(6)
   REAL             :: coreStateNumElecsList(29) !(per spin)
   INTEGER          :: coreStateNprncList(29)
   INTEGER          :: coreStateKappaList(29)
   REAL             :: coreStateOccs(29,2)
   INTEGER          :: coreStateNprnc(29), coreStateKappa(29)

   INTEGER            :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l
   INTEGER            :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt
   INTEGER            :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW
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   INTEGER            :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
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   INTEGER            :: loEDeriv, ntp1, ios, ntst, jrc, minNeigd, providedCoreStates, providedStates
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   INTEGER            :: nv, nv2, kq1, kq2, kq3, nprncTemp, kappaTemp
   INTEGER            :: ldau_l
   INTEGER            :: speciesEParams(0:3)
   INTEGER            :: mrotTemp(3,3,48)
   REAL               :: tauTemp(3,48)
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   REAL               :: bk(3)
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   LOGICAL            :: flipSpin, l_eV, invSym, l_qfix, relaxX, relaxY, relaxZ, l_gga, l_kpts
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   LOGICAL            :: l_vca, coreConfigPresent, l_enpara
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   REAL               :: magMom, radius, logIncrement, qsc(3), latticeScale, dr
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   REAL               :: aTemp, zp, rmtmax, sumWeight, ldau_u, ldau_j, tempReal
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   REAL               :: weightScale
   LOGICAL            :: l_amf
   REAL, PARAMETER    :: boltzmannConst = 3.1668114e-6 ! value is given in Hartree/Kelvin
   REAL, PARAMETER    :: htr_eV   = 27.21138386 ! eV

   

   CHARACTER(LEN=200,KIND=c_char) :: schemaFilename, docFilename
   CHARACTER(LEN=255) :: valueString, lString, nString, token
   CHARACTER(LEN=255) :: xPathA, xPathB, xPathC, xPathD, xPathE
   CHARACTER(LEN=11)  :: latticeType
   
   INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
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   INTEGER, ALLOCATABLE :: loOrderList(:)
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   CHARACTER(LEN=50), ALLOCATABLE :: speciesNames(:)
   INTEGER, ALLOCATABLE :: speciesNLO(:)
   INTEGER, ALLOCATABLE :: multtab(:,:), invOps(:), optype(:)
   INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
   INTEGER, ALLOCATABLE :: speciesLOEDeriv(:)
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   REAL,    ALLOCATABLE :: speciesLOeParams(:), speciesLLOReal(:)
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   EXTERNAL prp_xcfft_box

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   interface
      function dropInputSchema() bind(C, name="dropInputSchema")
         use iso_c_binding
         INTEGER(c_int) dropInputSchema
      end function dropInputSchema
   end interface

   errorStatus = 0
   errorStatus = dropInputSchema()
   IF(errorStatus.NE.0) THEN
      STOP 'Error: Cannot print out FleurInputSchema.xsd'
   END IF

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   schemaFilename = "FleurInputSchema.xsd"//C_NULL_CHAR
   docFilename = "inp.xml"//C_NULL_CHAR

   DATA coreStateList / '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',&
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&                       '(3p1/2)','(3p3/2)','(3d3/2)','(3d5/2)','(4s1/2)',&
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&                       '(4p1/2)','(4p3/2)','(5s1/2)','(4d3/2)','(4d5/2)',&
&                       '(5p1/2)','(5p3/2)','(6s1/2)','(4f5/2)','(4f7/2)',&
&                       '(5d3/2)','(5d5/2)','(6p1/2)','(6p3/2)','(7s1/2)',&
&                       '(5f5/2)','(5f7/2)','(6d3/2)','(6d5/2)' /

   DATA nobleGasConfigList / '[He]','[Ne]','[Ar]','[Kr]','[Xe]','[Rn]' /
   DATA nobleGasNumStatesList / 1, 4, 7, 12, 17, 24 /
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   DATA coreStateNumElecsList / 1, 1, 1, 2, 1, 1, 2, 2, 3, 1, 1, 2, 1, 2,&
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&                               3, 1, 2, 1, 3, 4, 2, 3, 1, 2, 1, 3, 4, 2, 3 /
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   DATA coreStateNprncList    / 1, 2, 2, 2, 3, 3, 3, 3, 3, 4, 4, 4, 5, 4, 4,&
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&                               5, 5, 6, 4, 4, 5, 5, 6, 6, 7, 5, 5, 6, 6 /
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   DATA coreStateKappaList    /-1,-1, 1,-2,-1, 1,-2, 2,-3,-1, 1,-2,-1, 2,-3,&
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&                               1,-2,-1, 3,-4, 2,-3, 1,-2,-1, 3,-4, 2,-3 /

   WRITE(*,*) 'Start reading of inp.xml file'
   CALL xmlInitInterface()
   CALL xmlParseSchema(schemaFilename)
   CALL xmlParseDoc(docFilename)
   CALL xmlValidateDoc()
   CALL xmlInitXPath()

   ! Check version of inp.xml
   valueString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
   IF(TRIM(ADJUSTL(valueString)).NE.'0.27') THEN
      STOP 'version number of inp.xml file is not compatible with this fleur version'
   END IF

   ! Get number of atoms, atom types, and atom species

   numberNodes = xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup/relPos')
   numberNodes = numberNodes + xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup/absPos')
   numberNodes = numberNodes + xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup/filmPos')

   atoms%nat = numberNodes
   atoms%natd = numberNodes

   numberNodes = xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup')

   atoms%ntype = numberNodes
   atoms%ntypd = numberNodes

   numSpecies = xmlGetNumberOfNodes('/fleurInput/atomSpecies/species')

   ALLOCATE(atoms%nz(atoms%ntype))     !nz and zatom have the same content!
   ALLOCATE(atoms%zatom(atoms%ntype))  !nz and zatom have the same content!
   ALLOCATE(atoms%jri(atoms%ntype))
   ALLOCATE(atoms%dx(atoms%ntype))
   ALLOCATE(atoms%lmax(atoms%ntype))
   ALLOCATE(atoms%nlo(atoms%ntype))
   ALLOCATE(atoms%ncst(atoms%ntype))
   ALLOCATE(atoms%lnonsph(atoms%ntype))
   ALLOCATE(atoms%nflip(atoms%ntype))
   ALLOCATE(atoms%l_geo(atoms%ntype))
   ALLOCATE(atoms%lda_u(atoms%ntype))
   ALLOCATE(atoms%bmu(atoms%ntype))
   ALLOCATE(atoms%relax(3,atoms%ntype))
   ALLOCATE(atoms%neq(atoms%ntype))
   ALLOCATE(atoms%taual(3,atoms%nat))
   ALLOCATE(atoms%pos(3,atoms%nat))
   ALLOCATE(atoms%rmt(atoms%ntype))
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   ALLOCATE(atoms%numStatesProvided(atoms%ntype))
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   ALLOCATE(atoms%ncv(atoms%ntype)) ! For what is this?
   ALLOCATE(atoms%ngopr(atoms%nat)) ! For what is this?
   ALLOCATE(atoms%lapw_l(atoms%ntype)) ! Where do I put this?
   ALLOCATE(atoms%invsat(atoms%nat)) ! Where do I put this?

   ALLOCATE(noco%soc_opt(atoms%ntype+2),noco%l_relax(atoms%ntype),noco%b_con(2,atoms%ntype))
   ALLOCATE(noco%alph(atoms%ntype),noco%beta(atoms%ntype))

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   ALLOCATE (Jij%alph1(atoms%ntype),Jij%l_magn(atoms%ntype),Jij%M(atoms%ntype))
   ALLOCATE (Jij%magtype(atoms%ntype),Jij%nmagtype(atoms%ntype))

   DEALLOCATE(atomTypeSpecies,speciesRepAtomType)
   ALLOCATE(atomTypeSpecies(atoms%ntype))
   ALLOCATE(speciesRepAtomType(numSpecies))
   atomTypeSpecies = -1
   speciesRepAtomType = -1

   DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
   ALLOCATE(xmlElectronStates(29,atoms%ntype))
   ALLOCATE(xmlPrintCoreStates(29,atoms%ntype))
   ALLOCATE(xmlCoreOccs(2,29,atoms%ntype))
   xmlElectronStates = noState_const
   xmlPrintCoreStates = .FALSE.
   xmlCoreOccs = 0.0

   WRITE(*,*) 'Note: core states output (from input) into out.xml file has to be implemented!'

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   ! Read in constants

   xPathA = '/fleurInput/constants/constant'
   numberNodes = xmlGetNumberOfNodes(xPathA)
   DO i = 1, numberNodes
      WRITE(xPathB,*) TRIM(ADJUSTL(xPathA)), '[',i,']'
      tempReal = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@value'))
      valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@name')
      CALL ASSIGN_var(valueString,tempReal)
   END DO

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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   ! Read general cutoff parameters

   input%rkmax = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/cutoffs/@Kmax'))
   stars%gmax = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/cutoffs/@Gmax'))

   xPathA = '/fleurInput/calculationSetup/cutoffs/@GmaxXC'
   numberNodes = xmlGetNumberOfNodes(xPathA)
   xcpot%gmaxxc = stars%gmax
   IF(numberNodes.EQ.1) THEN
      xcpot%gmaxxc = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
   END IF

   xPathA = '/fleurInput/calculationSetup/cutoffs/@numbands'
   numberNodes = xmlGetNumberOfNodes(xPathA)
   dimension%neigd = 0
   IF(numberNodes.EQ.1) THEN
      valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
      IF(TRIM(ADJUSTL(valueString)).EQ.'all') THEN
         STOP 'Feature to calculate all eigenfunctions not yet implemented.'
      ELSE
         READ(valueString,*) dimension%neigd
      END IF
   END IF

   ! Read SCF loop parametrization

   input%itmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@itmax'))
   input%maxiter = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@maxIterBroyd'))

   valueString = TRIM(ADJUSTL(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@imix')))
   SELECT CASE (valueString)
      CASE ('straight')
         input%imix = 1
      CASE ('Broyden1')
         input%imix = 3
      CASE ('Broyden2')
         input%imix = 5
      CASE ('Anderson')
         input%imix = 7
      CASE DEFAULT
         STOP 'Error: unknown mixing scheme selected!'
   END SELECT

   input%alpha = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@alpha'))
   input%spinf = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@spinf'))

   ! Get parameters for core electrons

   input%ctail = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@ctail'))
   input%frcor = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@frcor'))
   input%kcrel = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@kcrel'))

   ! Read in magnetism parameters

   input%jspins = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@jspins'))
   noco%l_noco = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@l_noco'))
   Jij%l_J = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@l_J'))
   input%swsp = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@swsp'))
   input%lflip = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@lflip'))

   dimension%jspd = input%jspins

   ! Read in Brillouin zone integration parameters

   kpts%nkpt3 = 0
   kpts%nmop = 0
   l_kpts = .FALSE.

   valueString = TRIM(ADJUSTL(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/@mode')))
   SELECT CASE (valueString)
      CASE ('hist')
         input%gauss = .FALSE.
         input%tria = .FALSE.
      CASE ('gauss')
         input%gauss = .TRUE.
         input%tria = .FALSE.
      CASE ('tria')
         input%gauss = .FALSE.
         input%tria = .TRUE.
      CASE DEFAULT
         STOP 'Invalid bzIntegration mode selected!'
   END SELECT

   nodeSum = 0
   xPathA = '/fleurInput/calculationSetup/bzIntegration/@fermiSmearingEnergy'
   numberNodes = xmlGetNumberOfNodes(xPathA)
   nodeSum = nodeSum + numberNodes
   IF (numberNodes.EQ.1) THEN
      input%tkb = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
   END IF
   xPathA = '/fleurInput/calculationSetup/bzIntegration/@fermiSmearingTemp'
   numberNodes = xmlGetNumberOfNodes(xPathA)
   nodeSum = nodeSum + numberNodes
   IF (numberNodes.EQ.1) THEN
      input%tkb = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
      input%tkb = boltzmannConst * input%tkb
   END IF
   IF(nodeSum.GE.2) THEN
      STOP 'Error: Multiple fermi Smearing parameters provided in input file!'
   END IF

   xPathA = '/fleurInput/calculationSetup/bzIntegration/@valenceElectrons'
   numberNodes = xmlGetNumberOfNodes(xPathA)
   IF (numberNodes.EQ.1) THEN
      input%zelec = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
   ELSE
      STOP 'Error: Optionality of valence electrons in input file not yet implemented!'
   END IF

   ! Option kPointMesh
   xPathA = '/fleurInput/calculationSetup/bzIntegration/kPointMesh'
   numberNodes = xmlGetNumberOfNodes(xPathA)
   IF (numberNodes.EQ.1) THEN
      l_kpts = .FALSE.
      kpts%nkpt3(1) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nx'))
      kpts%nkpt3(2) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@ny'))
      kpts%nkpt3(3) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nz'))
      kpts%l_gamma = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gamma'))
      kpts%nmop(1) = kpts%nkpt3(1)
      kpts%nmop(2) = kpts%nkpt3(2)
      kpts%nmop(3) = kpts%nkpt3(3)
      kpts%nkpt = kpts%nkpt3(1) * kpts%nkpt3(2) * kpts%nkpt3(3)
   END IF

   ! Option kPointCount
   xPathA = '/fleurInput/calculationSetup/bzIntegration/kPointCount'
   numberNodes = xmlGetNumberOfNodes(xPathA)
   IF (numberNodes.EQ.1) THEN
      l_kpts = .FALSE.
      kpts%nkpt = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@count'))
      kpts%l_gamma = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gamma'))

      numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointCount/specialPoint')
      IF(numberNodes.EQ.1) THEN
         STOP 'Error: Single special k point provided. This does not make sense!'
      END IF
      kpts%numSpecialPoints = numberNodes
      IF(kpts%numSpecialPoints.GE.2) THEN
         ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
         ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints))
         DO i = 1, kpts%numSpecialPoints
            WRITE(xPathA,*) '/fleurInput/calculationSetup/bzIntegration/kPointCount/specialPoint[',i,']'
            valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
            READ(valueString,*) kpts%specialPoints(1,i), kpts%specialPoints(2,i), kpts%specialPoints(3,i)
            kpts%specialPointNames(i) = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')
         END DO
      END IF
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   ELSE
      ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
      ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints))
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   END IF

   ! Option kPointList
   numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointList')
   IF (numberNodes.EQ.1) THEN
      l_kpts = .TRUE.
      numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointList/kPoint')
      kpts%nkpt = numberNodes
      kpts%nkpts = numberNodes
      ALLOCATE(kpts%bk(3,kpts%nkpts))
      ALLOCATE(kpts%weight(kpts%nkpts))
      kpts%bk = 0.0
      kpts%weight = 0.0

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      kpts%posScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@posScale'))
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      weightScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@weightScale'))

      DO i = 1, kpts%nkpt
         WRITE(xPathA,*) '/fleurInput/calculationSetup/bzIntegration/kPointList/kPoint[',i,']'
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
         READ(valueString,*) kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i)
         kpts%weight(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@weight'))
         kpts%weight(i) = kpts%weight(i) / weightScale
      END DO
   END IF

   ! Read in optional SOC parameters if present
   
   xPathA = '/fleurInput/calculationSetup/soc'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   noco%l_soc = .FALSE.
   noco%theta = 0.0
   noco%phi = 0.0
   noco%soc_opt(atoms%ntype+2) = .FALSE.
   noco%soc_opt(atoms%ntype+1) = .FALSE.
   obsolete%eig66(2) = .FALSE.

   IF (numberNodes.EQ.1) THEN
      noco%theta = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@theta'))
      noco%phi = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@phi'))
      noco%l_soc = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_soc'))
      noco%soc_opt(atoms%ntype+2) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spav'))
      noco%soc_opt(atoms%ntype+1) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@off'))
      obsolete%eig66(2) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@soc66'))
   END IF

   ! Read in optional noco parameters if present

   xPathA = '/fleurInput/calculationSetup/nocoParams'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   noco%l_ss = .FALSE.
   noco%l_mperp = .FALSE.
   noco%l_constr = .FALSE.
   Jij%l_disp = .FALSE.
   input%sso_opt = .FALSE.
   noco%mix_b = 0.0
   Jij%thetaJ = 0.0
   Jij%nmagn=1
   Jij%nsh = 0
   noco%qss = 0.0

   noco%l_relax(:) = .FALSE.
   noco%alph(:) = 0.0
   noco%beta(:) = 0.0
   noco%b_con(:,:) = 0.0

   Jij%M(:) = 0.0
   Jij%l_magn(:) = .FALSE.
   Jij%l_wr=.TRUE.
   Jij%nqptd=1
   Jij%mtypes=1
   Jij%phnd=1

   IF ((noco%l_noco).AND.(numberNodes.EQ.0)) THEN
      STOP 'Error: l_noco is true but no noco parameters set in xml input file!'
   END IF

   IF (numberNodes.EQ.1) THEN
      noco%l_ss = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_ss'))
      noco%l_mperp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_mperp'))
      noco%l_constr = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_constr'))
      Jij%l_disp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_disp'))

      valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@sso_opt')))
      READ(valueString,'(2l1)') input%sso_opt(1),input%sso_opt(2)

      noco%mix_b = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mix_b'))
      Jij%thetaJ = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@thetaJ'))
      Jij%nsh = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nsh'))

      valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/qss')))
      READ(valueString,*) noco%qss(1), noco%qss(2), noco%qss(3)

      WRITE(*,*) 'Note: TODO: Calculation of q points!'

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/qsc')
      IF (numberNodes.EQ.1) THEN
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/qsc')))
         READ(valueString,*) qsc(1), qsc(2), qsc(3)
         DO i = 1, 3
            noco%qss(i) = noco%qss(i) / qsc(i)
         END DO
         WRITE(*,*) 'Note: TODO: Integrate qsc directly into qss in input file!'
         WRITE(*,*) '(no problem for users)'
      END IF
   END IF

   ! Read in optional 1D parameters if present

   xPathA = '/fleurInput/calculationSetup/oneDParams'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   oneD%odd%d1 = .FALSE.

   IF (numberNodes.EQ.1) THEN
      oneD%odd%d1 = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@d1'))
      oneD%odd%M = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@MM'))
      oneD%odd%mb = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@vM'))
      oneD%odd%m_cyl = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@m_cyl'))
      oneD%odd%chi = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@chi'))
      oneD%odd%rot = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@rot'))
      oneD%odd%invs = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@invs1'))
      oneD%odd%zrfs = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@zrfs1'))
   END IF

   ! Read in optional expert modes switches

   xPathA = '/fleurInput/calculationSetup/expertModes'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   input%gw = 0
   obsolete%pot8 = .FALSE.
   obsolete%eig66(1) = .FALSE.
   obsolete%lpr = 0
   input%isec1 = 999999
   input%secvar = .FALSE.

   IF (numberNodes.EQ.1) THEN
      input%gw = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gw'))
      obsolete%pot8 = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@pot8'))
      obsolete%eig66(1) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eig66'))
      obsolete%lpr = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@lpr'))
      input%isec1 = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@isec1'))
      input%secvar = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@secvar'))
   END IF

   ! Read in optional geometry optimization parameters

   xPathA = '/fleurInput/calculationSetup/geometryOptimization'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   input%l_f = .FALSE.
   input%qfix = 0

   IF (numberNodes.EQ.1) THEN
      input%l_f = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_f'))
      input%xa = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@xa'))
      input%thetad = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@thetad'))
      input%epsdisp = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@epsdisp'))
      input%epsforce = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@epsforce'))

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/@qfix')
      IF (numberNodes.EQ.1) THEN
         input%qfix = 1
         l_qfix = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@qfix'))
         IF (l_qfix) THEN
            input%qfix = 2
         END IF
      END IF
   END IF

   ! Read in optional q point mesh for spin spirals

   xPathA = '/fleurInput/calculationSetup/spinSpiralQPointMesh'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   IF ((noco%l_ss).AND.(numberNodes.EQ.0)) THEN
      STOP 'Error: l_ss is true but no q point mesh set in xml input file!'
   END IF

   IF (numberNodes.EQ.1) THEN
      Jij%nmopq(1) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@qx'))
      Jij%nmopq(2) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@qy'))
      Jij%nmopq(3) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@qz'))
   END IF

   ! Read in optional E-Field parameters

   xPathA = '/fleurInput/calculationSetup/eField'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   IF (numberNodes.EQ.1) THEN
      input%efield%zsigma = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@zsigma'))
      input%efield%sig_b(1) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@sig_b_1'))
      input%efield%sig_b(2) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@sig_b_2'))
      input%efield%plot_charge = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plot_charge'))
      input%efield%plot_rho = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plot_rho'))
      input%efield%autocomp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@autocomp'))
      input%efield%dirichlet = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@dirichlet'))
      l_eV = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eV'))

      STOP 'Error: Reading input for E-Fields not yet implemented completely!'
!      ALLOCATE(input%efield%sigEF(3*k1d, 3*k2d, nvac))
!      input%efield%sigEF = 0.0
      IF (l_eV) THEN
         input%efield%sig_b(:) = input%efield%sig_b/htr_eV
!         input%efield%sigEF(:,:,:) = input%efield%sigEF/htr_eV
      END IF
   END IF

   ! Read in optional energy parameter limits

   xPathA = '/fleurInput/calculationSetup/energyParameterLimits'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   IF (numberNodes.EQ.1) THEN
      input%ellow = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@ellow'))
      input%elup = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@elup'))
   END IF

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   ALLOCATE(enpara%evac0(2,input%jspins))
   ALLOCATE(enpara%lchg_v(2,input%jspins),enpara%skiplo(atoms%ntypd,input%jspins))
   ALLOCATE(enpara%enmix(input%jspins))

   enpara%lchg_v = .FALSE.

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of cell section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   ! Read in lattice parameters

   a1 = 0.0
   a2 = 0.0
   a3 = 0.0
   cell%z1 = 0.0
   dtild = 0.0
   input%film = .FALSE.
   latticeType = 'bulkLattice'
   latticeDef = 0
   symmetryDef = 0
   cell%latnam = 'any'

   numberNodes = xmlGetNumberOfNodes('/fleurInput/cell/filmLattice')

   IF (numberNodes.EQ.1) THEN
      input%film = .TRUE.
      latticeType = 'filmLattice'
   END IF

   xPathA = '/fleurInput/cell/'//latticeType
   numberNodes = xmlGetNumberOfNodes(xPathA)

   IF (numberNodes.EQ.1) THEN
      latticeScale = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@scale'))
      scale = latticeScale
      valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@latnam')))
      READ(valueString,*) cell%latnam

      IF(input%film) THEN
         cell%z1 = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@dVac'))
         dtild = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@dTilda'))
718
         vacuum%dvac = cell%z1
719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154
         a3(3) = dtild
         WRITE(*,*) 'Ignoring vacuum energy parameters in inp.xml for the moment!'
      END IF

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/a1')
      IF (numberNodes.EQ.1) THEN
         latticeDef = 1
         a1(1) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/a1'))
         numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/a2')
         IF (numberNodes.EQ.1) THEN
            latticeDef = 2
            a2(2) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/a2'))
         END IF
         IF(.NOT.input%film) THEN
            a3(3) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/c'))
         END IF
      END IF

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/row-1')
      IF (numberNodes.EQ.1) THEN
         latticeDef = 3
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/row-1')))
         a1(1) = evaluateFirst(valueString)
         a1(2) = evaluateFirst(valueString)
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/row-2')))
         a2(1) = evaluateFirst(valueString)
         a2(2) = evaluateFirst(valueString)
         IF(.NOT.input%film) THEN
            a3(3) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/c'))
         END IF
      END IF

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix')
      IF (numberNodes.EQ.1) THEN
         latticeDef = 4
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-1')))
         a1(1) = evaluateFirst(valueString)
         a1(2) = evaluateFirst(valueString)
         a1(3) = evaluateFirst(valueString)
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-2')))
         a2(1) = evaluateFirst(valueString)
         a2(2) = evaluateFirst(valueString)
         a2(3) = evaluateFirst(valueString)
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-3')))
         a3(1) = evaluateFirst(valueString)
         a3(2) = evaluateFirst(valueString)
         a3(3) = evaluateFirst(valueString)
      END IF
   END IF ! Note: Further ways to define lattices might be added later. (1D lattice,...)

   ! Construction of amat requires additional information about the lattice 
   ! and is done later (scroll down)!

   ! Read in symmetry parameters

   sym%namgrp = 'any'

   xPathA = '/fleurInput/cell/symmetry'
   numberNodes = xmlGetNumberOfNodes('/fleurInput/cell/symmetry')

   IF (numberNodes.EQ.1) THEN
      symmetryDef = 1
      valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spgrp')))
      READ(valueString,*) sym%namgrp
      sym%invs = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@invs'))
      sym%zrfs = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@zrfs'))
      sym%invs2 = sym%invs.AND.sym%zrfs

      IF (sym%namgrp.EQ.'any ') THEN
         sym%nop = 48
         ! Read in sym.out file if sym%namgrp='any' set.
         CALL rw_symfile('r',94,'sym.out',48,cell%bmat,&
&                        mrotTemp,tauTemp,sym%nop,sym%nop2,sym%symor)
         IF (ALLOCATED(sym%mrot)) THEN
            DEALLOCATE(sym%mrot)
         END IF
         ALLOCATE(sym%mrot(3,3,sym%nop))
         IF (ALLOCATED(sym%tau)) THEN
            DEALLOCATE(sym%tau)
         END IF
         ALLOCATE(sym%tau(3,sym%nop))

         DO k = 1, sym%nop
            DO i = 1, 3
               DO j = 1, 3
                  sym%mrot(j,i,k) = mrotTemp(j,i,k)
               END DO
               sym%tau(i,k) = tauTemp(i,k)
            END DO
         END DO
      ELSE
         n2spg = 0
         DO i = 1, 20
           IF (sym%namgrp.EQ.nammap(i)) n2spg = i
         END DO
         IF (n2spg == 0 ) THEN
            WRITE (*,*) 'Spacegroup ',sym%namgrp,' not known! Choose one of:'
            WRITE (*,'(20(a4,1x))') (nammap(i),i=1,20)
            CALL juDFT_error("Could not determine spacegroup!", calledby = "r_inpXML")
         END IF
         IF ((n2spg.GE.13).AND.(n2spg.LE.17)) THEN
            IF (.not.((cell%latnam.EQ.'hx3').OR.(cell%latnam.EQ.'hex'))) THEN
               CALL juDFT_error("Use only hex or hx3 with p3, p3m1, p31m, p6 or p6m!", calledby ="r_inpXML")
            END IF
         END IF
         sym%nop = ord2(n2spg)
         IF (sym%invs) THEN
            sym%nop = 2*sym%nop
            IF (sym%zrfs.and.(.not.l_c2(n2spg))) sym%nop = 2*sym%nop
         ELSE
            IF (sym%zrfs) sym%nop = 2*sym%nop
         END IF
         IF (ALLOCATED(sym%mrot)) THEN
            DEALLOCATE(sym%mrot)
         END IF
         ALLOCATE(sym%mrot(3,3,sym%nop))
         IF (ALLOCATED(sym%tau)) THEN
            DEALLOCATE(sym%tau)
         END IF
         ALLOCATE(sym%tau(3,sym%nop))
         CALL spg2set(sym%nop,sym%zrfs,sym%invs,sym%namgrp,cell%latnam,&
&                     sym%mrot,sym%tau,sym%nop2,sym%symor)
      END IF
   END IF

   xPathA = '/fleurInput/cell/symmetryFile'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   IF (numberNodes.EQ.1) THEN
      symmetryDef = 2
      valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@filename')))

      CALL rw_symfile('r',94,TRIM(ADJUSTL(valueString)),48,cell%bmat,&
&                     mrotTemp,tauTemp,sym%nop,sym%nop2,sym%symor)

      IF (ALLOCATED(sym%mrot)) THEN
         DEALLOCATE(sym%mrot)
      END IF
      ALLOCATE(sym%mrot(3,3,sym%nop))
      IF (ALLOCATED(sym%tau)) THEN
         DEALLOCATE(sym%tau)
      END IF
      ALLOCATE(sym%tau(3,sym%nop))

      DO k = 1, sym%nop
         DO i = 1, 3
            DO j = 1, 3
               sym%mrot(j,i,k) = mrotTemp(j,i,k)
            END DO
            sym%tau(i,k) = tauTemp(i,k)
         END DO
      END DO
   END IF

   xPathA = '/fleurInput/cell/symmetryOperations'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   IF (numberNodes.EQ.1) THEN
      symmetryDef = 3

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/symOp')
      sym%nop = numberNodes

      IF (ALLOCATED(sym%mrot)) THEN
         DEALLOCATE(sym%mrot)
      END IF
      ALLOCATE(sym%mrot(3,3,sym%nop))
      IF (ALLOCATED(sym%tau)) THEN
         DEALLOCATE(sym%tau)
      END IF
      ALLOCATE(sym%tau(3,sym%nop))
      sym%symor = .TRUE.
      DO i = 1, sym%nop
         WRITE(xPathB,*) TRIM(ADJUSTL(xPathA))//'/symOp[',i,']/row-1'
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))))
         READ(valueString,*) sym%mrot(1,1,i), sym%mrot(1,2,i), sym%mrot(1,3,i), sym%tau(1,i)

         WRITE(xPathB,*) TRIM(ADJUSTL(xPathA))//'/symOp[',i,']/row-2'
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))))
         READ(valueString,*) sym%mrot(2,1,i), sym%mrot(2,2,i), sym%mrot(2,3,i), sym%tau(2,i)

         WRITE(xPathB,*) TRIM(ADJUSTL(xPathA))//'/symOp[',i,']/row-3'
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))))
         READ(valueString,*) sym%mrot(3,1,i), sym%mrot(3,2,i), sym%mrot(3,3,i), sym%tau(3,i)

         IF ((sym%tau(1,i)**2 + sym%tau(2,i)**2 + sym%tau(3,i)**2).GT.1.e-8) THEN
            sym%symor = .FALSE.
         END IF
      END DO
   END IF

   ! Calculate missing symmetry and cell properties and check consistency of parameters.

   ! Construction of amat
   SELECT CASE (latticeDef)
      CASE (1)
         IF (cell%latnam.EQ.'squ') THEN
            a2(2) = a1(1)
         ELSE IF (cell%latnam.EQ.'c-b') THEN
            aTemp = a1(1)
            a1(1) = aTemp*0.5*sqrt(2.0)
            a1(2) = -aTemp*0.5
            a2(1) = aTemp*0.5*sqrt(2.0)
            a2(2) = aTemp*0.5
         ELSE IF (cell%latnam.EQ.'hex') THEN
            aTemp = 0.5*a1(1)
            a1(1) = aTemp*sqrt(3.0)
            a1(2) = -aTemp
            a2(1) = a1(1)
            a2(2) = aTemp
         ELSE IF (cell%latnam.EQ.'hx3') THEN
            aTemp = 0.5*a1(1)
            a1(1) = aTemp
            a1(2) = -aTemp*sqrt(3.0)
            a2(1) = a1(1)
            a2(2) = -a1(2)
         ELSE IF (cell%latnam.EQ.'fcc') THEN
            aTemp = a1(1)
            a1(1) =       0.0 ; a1(2) = 0.5*aTemp ; a1(3) = 0.5*aTemp
            a2(1) = 0.5*aTemp ; a2(2) =       0.0 ; a2(3) = 0.5*aTemp
            a3(1) = 0.5*aTemp ; a3(2) = 0.5*aTemp ; a3(3) =       0.0
         ELSE IF (cell%latnam.EQ.'bcc') THEN
            aTemp = a1(1)
            a1(1) =-0.5*aTemp ; a1(2) = 0.5*aTemp ; a1(3) = 0.5*aTemp
            a2(1) = 0.5*aTemp ; a2(2) =-0.5*aTemp ; a2(3) = 0.5*aTemp
            a3(1) = 0.5*aTemp ; a3(2) = 0.5*aTemp ; a3(3) =-0.5*aTemp
         ELSE
            CALL juDFT_error("latnam is incompatible to parametrization of lattice (1)", calledby ="r_inpXML")
         END IF
      CASE (2)
         IF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
            IF (cell%latnam.EQ.'c-r') THEN
               a1(2) = -a2(2)
               a2(1) =  a1(1)
            END IF
         ELSE
            CALL juDFT_error("latnam is incompatible to parametrization of lattice (2)", calledby ="r_inpXML")
         END IF
      CASE (3)
         IF (.NOT.(cell%latnam.EQ.'obl')) THEN
            CALL juDFT_error("latnam is incompatible to parametrization of lattice (3)", calledby ="r_inpXML")
         END IF
      CASE (4)
         IF (.NOT.(cell%latnam.EQ.'any')) THEN
            CALL juDFT_error("latnam is incompatible to parametrization of lattice (4)", calledby ="r_inpXML")
         END IF
      CASE DEFAULT
         CALL juDFT_error("Illegal lattice definition", calledby ="r_inpXML")
   END SELECT

   IF (latticeScale.EQ.0.0) latticeScale = 1.0
   vacuum%dvac = latticeScale*vacuum%dvac
   dtild = latticeScale*dtild

   cell%amat(:,1) = a1(:) * latticeScale
   cell%amat(:,2) = a2(:) * latticeScale
   cell%amat(:,3) = a3(:) * latticeScale

   CALL inv3(cell%amat,cell%bmat,cell%omtil)
   cell%bmat(:,:) = tpi_const*cell%bmat(:,:)
   cell%omtil = abs(cell%omtil)

   IF (input%film.AND..NOT.oneD%odd%d1) THEN
      cell%vol = (cell%omtil/cell%amat(3,3))*vacuum%dvac
      cell%area = cell%omtil/cell%amat(3,3)
!-odim
   ELSE IF (oneD%odd%d1) THEN
      cell%area = tpi_const*cell%amat(3,3)
      cell%vol = pi_const*(vacuum%dvac**2)*cell%amat(3,3)/4.0
!+odim
   ELSE
      cell%vol = cell%omtil
      cell%area = cell%amat(1,1)*cell%amat(2,2)-cell%amat(1,2)*cell%amat(2,1)
      IF (cell%area.lt.1.0e-7) THEN
         IF (cell%latnam.EQ.'any') THEN
            cell%area = 1.
         ELSE
            CALL juDFT_error("area = 0",calledby ="r_inpXML")
         END IF
      END IF
   END IF

   ! Construction of missing symmetry information
   IF ((symmetryDef.EQ.2).OR.(symmetryDef.EQ.3)) THEN
      nop48 = 48
      ALLOCATE (invOps(sym%nop),multtab(sym%nop,sym%nop),optype(nop48))
      CALL check_close(sym%nop,sym%mrot,sym%tau,&
&                      multtab,invOps,optype)

      CALL symproperties(nop48,optype,input%film,sym%nop,multtab,cell%amat,&
&                        sym%symor,sym%mrot,sym%tau,&
&                        invSym,sym%invs,sym%zrfs,sym%invs2,sym%nop,sym%nop2)
      DEALLOCATE(invOps,multtab,optype)
      IF (.not.input%film) sym%nop2=sym%nop
   END IF
   sym%invs2 = sym%invs.AND.sym%zrfs

   ALLOCATE (sym%invarop(atoms%nat,sym%nop),sym%invarind(atoms%nat))
   ALLOCATE (sym%multab(sym%nop,sym%nop),sym%invtab(sym%nop))
   ALLOCATE (sym%invsatnr(atoms%nat),sym%d_wgn(-3:3,-3:3,3,sym%nop))

   !some settings for film calculations
   vacuum%nmzd = 250
   vacuum%nmzxyd = 100
   vacuum%nvac = 2
   IF (sym%zrfs.OR.sym%invs) vacuum%nvac = 1
   IF (oneD%odd%d1) vacuum%nvac = 1
   cell%z1 = vacuum%dvac/2
   vacuum%nmz = vacuum%nmzd
   vacuum%delz = 25.0/vacuum%nmz
   IF (oneD%odd%d1) vacuum%delz = 20.0 / vacuum%nmz
   IF (vacuum%nmz.GT.vacuum%nmzd) CALL juDFT_error("nmzd",calledby ="inped")
   vacuum%nmzxy = vacuum%nmzxyd
   IF (vacuum%nmzxy.GT.vacuum%nmzxyd) CALL juDFT_error("nmzxyd",calledby ="inped")


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of cell section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of XC functional section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   ! Read in xc functional parameters

   namex = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL('/fleurInput/xcFunctional/@name')))))
   l_relcor = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/@relativisticCorrections'))

   relcor = 'non-relativi'
   IF (l_relcor) THEN
      relcor = 'relativistic'
   END IF

   xcpot%icorr = -99
!  l91: lsd(igrd=0) with dsprs=1.d-19 in pw91.
   IF (namex.EQ.'exx ') xcpot%icorr = icorr_exx
   IF (namex.EQ.'hf  ') xcpot%icorr = icorr_hf
   IF (namex.EQ.'l91 ') xcpot%icorr = -1
   IF (namex.EQ.'x-a ') xcpot%icorr =  0
   IF (namex.EQ.'wign') xcpot%icorr =  1
   IF (namex.EQ.'mjw')  xcpot%icorr =  2
   IF (namex.EQ.'hl')   xcpot%icorr =  3
   IF (namex.EQ.'bh')   xcpot%icorr =  3
   IF (namex.EQ.'vwn')  xcpot%icorr =  4
   IF (namex.EQ.'pz')   xcpot%icorr =  5
   IF (namex.EQ.'pw91') xcpot%icorr =  6
!  pbe: easy_pbe [Phys.Rev.Lett. 77, 3865 (1996)]
!  rpbe: rev_pbe [Phys.Rev.Lett. 80, 890 (1998)]
!  Rpbe: Rev_pbe [Phys.Rev.B 59, 7413 (1999)]
   IF (namex.eq.'pbe')  xcpot%icorr =  7
   IF (namex.eq.'rpbe') xcpot%icorr =  8
   IF (namex.eq.'Rpbe') xcpot%icorr =  9
   IF (namex.eq.'wc')   xcpot%icorr = 10
!  wc: Wu & Cohen, [Phys.Rev.B 73, 235116 (2006)]
   IF (namex.eq.'PBEs') xcpot%icorr = 11
!  PBEs: PBE for solids ( arXiv:0711.0156v2 )
   IF (namex.eq.'pbe0') xcpot%icorr = icorr_pbe0
!  hse: Heyd, Scuseria, Ernzerhof, JChemPhys 118, 8207 (2003)
   IF (namex.eq.'hse ') xcpot%icorr = icorr_hse
   IF (namex.eq.'vhse') xcpot%icorr = icorr_vhse
   ! local part of HSE
   IF (namex.eq.'lhse') xcpot%icorr = icorr_hseloc

   IF (xcpot%icorr == -99) THEN
      WRITE(6,*) 'Name of XC-potential not recognized. Use one of:'
      WRITE(6,*) 'x-a,wign,mjw,hl,bh,vwn,pz,l91,pw91,pbe,rpbe,Rpbe,'//&
&                'wc,PBEs,pbe0,hf,hse,lhse'
      CALL juDFT_error("Wrong name of XC-potential!", calledby="r_inpXML")
   END IF
   xcpot%igrd = 0
   IF (xcpot%icorr.GE.6) THEN
      xcpot%igrd = 1
      ! Am I sure about the following 3 lines? They were included in a similar section in rw_inp
      obsolete%lwb=.false.
      obsolete%ndvgrd=6
      obsolete%chng=-0.1e-11
   END IF
   input%krla = 0
   IF (l_relcor) THEN 
      input%krla = 1    
      IF (xcpot%igrd.EQ.1) THEN
         WRITE(6,'(18a,a4)') 'Use XC-potential: ',namex
         WRITE(6,*) 'only without relativistic corrections !'
         CALL juDFT_error("relativistic corrections + GGA not implemented",&
&                         calledby ="r_inpXML")
      END IF
   END IF

   IF (xcpot%icorr.eq.0) WRITE(6,*) 'WARNING: using X-alpha for XC!'
   IF (xcpot%icorr.eq.1) WRITE(6,*) 'INFO   : using Wigner  for XC!'
   IF ((xcpot%icorr.eq.2).and.(namex.NE.'mjw')) WRITE(6,*) 'CAUTION: using MJW(BH) for XC!'

   IF ((xcpot%icorr.EQ.-1).OR.(xcpot%icorr.GE.6)) THEN
      obsolete%ndvgrd = max(obsolete%ndvgrd,3)
      IF ((xcpot%igrd.NE.0).AND.(xcpot%igrd.NE.1)) THEN 
         WRITE (6,*) 'selecting l91 or pw91 as XC-Potental you should'
         WRITE (6,*) ' have 2 lines like this in your inp-file:'
         WRITE (6,*) 'igrd=1,lwb=F,ndvgrd=4,idsprs=0,chng= 1.000E-16'
         WRITE (6,*) 'iggachk=1,idsprs0=1,idsprsl=1,idsprsi=1,idsprsv=1'
           CALL juDFT_error("igrd =/= 0 or 1",calledby ="inped")
      END IF
    END IF

    WRITE(*,*) 'Note: hybrid functionals input has to be realized at some point!'
    IF (namex.EQ.'vhse') THEN
       ! overwrite if sane input
       IF (aMix > 0 .and. aMix <= 1) THEN
          aMix = aMix_VHSE( aMix )
       ELSE
          aMix = aMix_VHSE()
       END IF
       ! overwrite if sane input
       IF (omega > 0) THEN
          omega = omega_VHSE(omega)
       ELSE
          omega = omega_VHSE()
       END IF
!       WRITE (6,9041) namex,relcor,aMix,omega
    ELSE
!       WRITE (6,9040) namex,relcor
    END IF

    l_gga = .FALSE.
    IF (xcpot%icorr.GE.6) l_gga = .TRUE.

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of XC functional section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of species section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   ALLOCATE (speciesNames(numSpecies), speciesNLO(numSpecies))

1155
   atoms%numStatesProvided = 0
1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232

   DO iSpecies = 1, numSpecies
      ! Attributes of species
      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']'
      speciesNames(iSpecies) = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')))
      atomicNumber = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@atomicNumber'))
      coreStates = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@coreStates'))
      magMom = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@magMom'))
      flipSpin = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@flipSpin'))

      ! Attributes of mtSphere element of species
      radius = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/mtSphere/@radius'))
      gridPoints = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/mtSphere/@gridPoints'))
      logIncrement = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/mtSphere/@logIncrement'))

      ! Attributes of atomicCutoffs element of species
      lmax = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/atomicCutoffs/@lmax'))
      lnonsphr = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/atomicCutoffs/@lnonsphr'))
      lmaxAPW = -1
      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/atomicCutoffs/@lmaxAPW')
      IF (numberNodes.EQ.1) THEN
         lmaxAPW = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/atomicCutoffs/@lmaxAPW'))
      END IF

      WRITE(*,*) 'APW+lo cutoffs ignored for the moment'

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/ldaU')
      ldau_l = -1
      ldau_u = 0.0
      ldau_j = 0.0
      l_amf = .FALSE.
      DO i = 1, numberNodes
         IF (i.GT.1) THEN
            WRITE (*,*) 'Not yet implemented:'
            STOP 'ERROR: More than 1 U parameter provided for a certain species.'
         END IF
         ldau_l = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU/@l'))
         ldau_u = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU/@U'))
         ldau_j = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU/@J'))
         l_amf = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/ldaU/@l_amf'))
      END DO

      speciesNLO(iSpecies) = 0
      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/lo'
      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
      DO iLO = 1, numberNodes
         WRITE(xPathB,*) TRIM(ADJUSTL(xPathA)),'[',iLO,']/@l'
         WRITE(xPathC,*) TRIM(ADJUSTL(xPathA)),'[',iLO,']/@n'
         lString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))
         nString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathC)))
         CALL getIntegerSequenceFromString(TRIM(ADJUSTL(lString)), lNumbers, lNumCount)
         CALL getIntegerSequenceFromString(TRIM(ADJUSTL(nString)), nNumbers, nNumCount)
         IF(lNumCount.NE.nNumCount) THEN
            STOP 'Error in LO input: l quantum number count does not equal n quantum number count'
         END IF
         speciesNLO(iSpecies) = speciesNLO(iSpecies) + lNumCount
         DEALLOCATE (lNumbers, nNumbers)
      END DO

      DO iType = 1, atoms%ntype
         WRITE(xPathA,*) '/fleurInput/atomGroups/atomGroup[',iType,']/@species'
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
         IF(TRIM(ADJUSTL(speciesNames(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN
            atoms%nz(iType) = atomicNumber
            IF (atoms%nz(iType).EQ.0) THEN
               WRITE(*,*) 'Note: Replacing atomic number 0 by 1.0e-10 on atom type ', iType
               atoms%zatom(iType) = 1.0e-10
            END IF
            atoms%zatom(iType) = atoms%nz(iType)
            atoms%rmt(iType) = radius
            atoms%jri(iType) = gridPoints
            atoms%dx(iType) = logIncrement
            atoms%lmax(iType) = lmax
            atoms%nlo(iType) = speciesNLO(iSpecies)
            atoms%ncst(iType) = coreStates
            atoms%lnonsph(iType) = lnonsphr
            atoms%lapw_l(iType) = lmaxAPW
1233 1234 1235 1236 1237
            IF (flipSpin) THEN 
               atoms%nflip(iType) = 1
            ELSE
               atoms%nflip(iType) = 0
            ENDIF
1238 1239 1240 1241 1242
            atoms%bmu(iType) = magMom
            atoms%lda_u(iType)%l = ldau_l
            atoms%lda_u(iType)%u = ldau_u
            atoms%lda_u(iType)%j = ldau_j
            atoms%lda_u(iType)%l_amf = l_amf
1243 1244
            atomTypeSpecies(iType) = iSpecies
            IF(speciesRepAtomType(iSpecies).EQ.-1) speciesRepAtomType(iSpecies) = iType
1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268
         END IF
      END DO

      WRITE(*,*) 'Not every parameter in species is set yet!'
      WRITE(*,*) 'nocoParams, ldaU, force'

   END DO

   atoms%lmaxd = maxval(atoms%lmax(:))
   atoms%llod  = 0
   atoms%nlod = 0
   DO iType = 1, atoms%ntype
      atoms%nlod = max(atoms%nlod,atoms%nlo(iType))
   END DO
   atoms%nlod = max(atoms%nlod,2) ! for chkmt
   ALLOCATE(atoms%llo(atoms%nlod,atoms%ntype))
   ALLOCATE(atoms%ulo_der(atoms%nlod,atoms%ntype))
   ALLOCATE(enpara%ello0(atoms%nlod,atoms%ntype,input%jspins))
   ALLOCATE(enpara%llochg(atoms%nlod,atoms%ntype,input%jspins))
   ALLOCATE(enpara%el0(0:atoms%lmaxd,atoms%ntype,input%jspins))
   ALLOCATE(enpara%lchange(0:atoms%lmaxd,atoms%ntype,input%jspins))
   ALLOCATE(atoms%l_dulo(atoms%nlod,atoms%ntype)) ! For what is this?

   enpara%lchange = .FALSE.
1269
   dimension%nstd = 29
1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290

   ALLOCATE(atoms%coreStateOccs(dimension%nstd,2,atoms%ntype))
   ALLOCATE(atoms%coreStateNprnc(dimension%nstd,atoms%ntype))
   ALLOCATE(atoms%coreStateKappa(dimension%nstd,atoms%ntype))

   DO iSpecies = 1, numSpecies
      ALLOCATE(speciesLLO(speciesNLO(iSpecies)))
      ALLOCATE(speciesLOeParams(speciesNLO(iSpecies)))
      ALLOCATE(speciesLOEDeriv(speciesNLO(iSpecies)))

      ! Attributes of energyParameters element of species
      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']'
      speciesEParams(0) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@s'))
      speciesEParams(1) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@p'))
      speciesEParams(2) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@d'))
      speciesEParams(3) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@f'))

      ! Explicitely provided core configurations

      coreConfigPresent = .FALSE.
      providedCoreStates = 0
1291
      providedStates = 0
1292
      coreStateOccs = 0.0
1293
      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig'
1294 1295 1296
      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
      IF (numberNodes.EQ.1) THEN
         coreConfigPresent = .TRUE.
1297
         valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/coreConfig')
1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328
         token = popFirstStringToken(valueString)
         DO WHILE (token.NE.' ')
            IF (token(1:1).EQ.'[') THEN
               DO i = 1, 6
                  IF (TRIM(ADJUSTL(token)).EQ.nobleGasConfigList(i)) THEN
                     IF (providedCoreStates+nobleGasNumStatesList(i).GT.29) THEN
                        STOP 'Error: Too many core states provided in xml input file!'
                     END IF
                     DO j = providedCoreStates+1, providedCoreStates+nobleGasNumStatesList(i)
                        coreStateOccs(j-providedCoreStates,:) = coreStateNumElecsList(j)
                        coreStateNprnc(j-providedCoreStates) = coreStateNprncList(j)
                        coreStateKappa(j-providedCoreStates) = coreStateKappaList(j)
                     END DO
                     providedCoreStates = providedCoreStates + nobleGasNumStatesList(i)
                  END IF
               END DO
            ELSE
               DO i = 1, 29
                  IF (TRIM(ADJUSTL(token)).EQ.coreStateList(i)) THEN
                     providedCoreStates = providedCoreStates + 1
                     IF (providedCoreStates.GT.29) THEN
                        STOP 'Error: Too many core states provided in xml input file!'
                     END IF
                     coreStateOccs(providedCoreStates,:) = coreStateNumElecsList(i)
                     coreStateNprnc(providedCoreStates) = coreStateNprncList(i)
                     coreStateKappa(providedCoreStates) = coreStateKappaList(i)
                  END IF
               END DO
            END IF
            token = popFirstStringToken(valueString)
         END DO
1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348
         numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/valenceConfig')
         providedStates = providedCoreStates
         IF(numberNodes.EQ.1) THEN
            valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/valenceConfig')
            token = popFirstStringToken(valueString)
            DO WHILE (token.NE.' ')
               DO i = 1, 29
                  IF (TRIM(ADJUSTL(token)).EQ.coreStateList(i)) THEN
                     providedStates = providedStates + 1
                     IF (providedStates.GT.29) THEN
                        STOP 'Error: Too many valence states provided in xml input file!'
                     END IF
                     coreStateOccs(providedStates,:) = coreStateNumElecsList(i)
                     coreStateNprnc(providedStates) = coreStateNprncList(i)
                     coreStateKappa(providedStates) = coreStateKappaList(i)
                  END IF
               END DO
               token = popFirstStringToken(valueString)
            END DO
         END IF
1349 1350 1351 1352
      END IF

      ! Explicitely provided core occupations

1353
      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig/stateOccupation'
1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370
      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
      IF (numberNodes.GE.1) THEN
         IF (.NOT.coreConfigPresent) THEN
            WRITE(*,*) 'Note: This just has to be implemented:'
            STOP 'Error: Core occupation given while core config not set!'
         END IF
         DO i = 1, numberNodes
            WRITE(xPathB,*) TRIM(ADJUSTL(xPathA)),'[',i,']'
            valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@state')
            nprncTemp = 0
            kappaTemp = 0
            DO j = 1, 29
               IF (TRIM(ADJUSTL(valueString)).EQ.coreStateList(j)) THEN
                  nprncTemp = coreStateNprncList(j)
                  kappaTemp = coreStateKappaList(j)
               END IF
            END DO
1371
            DO j = 1, providedStates
1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410
               IF ((nprncTemp.EQ.coreStateNprnc(j)).AND.(kappaTemp.EQ.coreStateKappa(j))) THEN
                  coreStateOccs(j,1) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinUp'))
                  coreStateOccs(j,2) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinDown'))
               END IF
            END DO
         END DO
      END IF

      ! local orbitals

      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/lo'
      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
      iLLO = 1
      DO iLO = 1, numberNodes
         WRITE(xPathB,*) TRIM(ADJUSTL(xPathA)),'[',iLO,']/@l'
         WRITE(xPathC,*) TRIM(ADJUSTL(xPathA)),'[',iLO,']/@n'
         WRITE(xPathD,*) TRIM(ADJUSTL(xPathA)),'[',iLO,']/@type'
         WRITE(xPathE,*) TRIM(ADJUSTL(xPathA)),'[',iLO,']/@eDeriv'
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathD)))))
         lString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))
         nString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathC)))
         CALL getIntegerSequenceFromString(TRIM(ADJUSTL(lString)), lNumbers, lNumCount)
         CALL getIntegerSequenceFromString(TRIM(ADJUSTL(nString)), nNumbers, nNumCount)
         IF(lNumCount.NE.nNumCount) THEN
            STOP 'Error in LO input: l quantum number count does not equal n quantum number count'
         END IF
         loEDeriv = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathE))))
         DO i = 1, lNumCount
            speciesLLO(iLLO) = lNumbers(i)
            speciesLOeParams(iLLO) = nNumbers(i)
            IF(TRIM(ADJUSTL(valueString)).EQ.'HELO') THEN
               speciesLOeParams(iLLO) = -speciesLOeParams(iLLO)
            END IF
            speciesLOEDeriv(iLLO) = loEDeriv
            iLLO = iLLO + 1
         END DO
         DEALLOCATE (lNumbers, nNumbers)
      END DO

1411 1412 1413 1414 1415 1416 1417 1418 1419
      ! sort LOs according to l quantum number

      ALLOCATE (loOrderList(speciesNLO(iSpecies)),speciesLLOReal(speciesNLO(iSpecies)))
      DO iLLO = 1, speciesNLO(iSpecies)
         speciesLLOReal(iLLO) = speciesLLO(iLLO)
      END DO
      CALL sort(speciesNLO(iSpecies),speciesLLOReal,loOrderList)
      DEALLOCATE(speciesLLOReal)

1420 1421 1422 1423 1424 1425
      ! apply species parameters to atom groups

      DO iType = 1, atoms%ntype
         WRITE(xPathA,*) '/fleurInput/atomGroups/atomGroup[',iType,']/@species'
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
         IF(TRIM(ADJUSTL(speciesNames(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN
1426
            atoms%numStatesProvided(iType) = providedStates
1427
            IF (coreConfigPresent) THEN
1428 1429
               IF (providedCoreStates.NE.atoms%ncst(iType)) THEN
                  STOP 'Wrong number of core states provided!'
1430
               END IF
1431
               DO k = 1, providedStates !atoms%ncst(iType)
1432 1433 1434 1435 1436 1437 1438 1439
                  atoms%coreStateOccs(k,1,iType) = coreStateOccs(k,1)
                  atoms%coreStateOccs(k,2,iType) = coreStateOccs(k,2)
                  atoms%coreStateNprnc(k,iType) = coreStateNprnc(k)
                  atoms%coreStateKappa(k,iType) = coreStateKappa(k)
               END DO
               WRITE(*,*) 'setcor still has to be adapted!!!'
            END IF
            DO iLLO = 1, speciesNLO(iSpecies)
1440 1441
               atoms%llo(iLLO,iType) = speciesLLO(loOrderList(iLLO))
               atoms%ulo_der(iLLO,iType) = speciesLOEDeriv(loOrderList(iLLO))
1442 1443
               atoms%llod = max(abs(atoms%llo(iLLO,iType)),atoms%llod)
               DO jsp = 1, input%jspins
1444
                  enpara%ello0(iLLO,iType,jsp) = speciesLOeParams(loOrderList(iLLO))
1445 1446
               END DO
            END DO
1447
            ! Energy parameters
1448 1449 1450 1451 1452 1453 1454 1455
            DO jsp = 1, input%jspins
               DO l = 0, 3
                  enpara%el0(l,iType,jsp) = speciesEParams(l)
               END DO
               DO l = 4,atoms%lmax(iType)
                  enpara%el0(l,iType,jsp) = enpara%el0(3,iType,jsp)
               END DO
            END DO
1456
         END IF
1457
      END DO
1458
      DEALLOCATE(loOrderList)
1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622
      DEALLOCATE(speciesLLO,speciesLOeParams,speciesLOEDeriv)
   END DO

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of species section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of atomGroup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   atoms%l_geo = .FALSE.
   atoms%relax = 0
   na = 0
   firstAtomOfType = 1
   DO iType = 1, atoms%ntype
      WRITE(xPathA,*) '/fleurInput/atomGroups/atomGroup[',iType,']'

      ! Read in force parameters
      xPathB = TRIM(ADJUSTL(xPathA))//'/force'
      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathB)))
      IF (numberNodes.GE.1) THEN
         atoms%l_geo(iType) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@calculate'))
         valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@relaxXYZ')
         READ(valueString,'(3l1)') relaxX, relaxY, relaxZ
         IF (relaxX) atoms%relax(1,iType) = 1
         IF (relaxY) atoms%relax(2,iType) = 1
         IF (relaxZ) atoms%relax(3,iType) = 1
      END IF

      ! Obtain number of equivalent atoms
      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/relPos')
      numberNodes = numberNodes + xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/absPos')
      numberNodes = numberNodes + xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/filmPos')
      atoms%neq(iType) = numberNodes

      IF (iType.GE.2) THEN
         firstAtomOfType = firstAtomOfType + atoms%neq(iType-1)
      END IF

      ! Read in atom positions
      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/relPos')
      DO i = 1, numberNodes
         na = na + 1
         WRITE(xPathB,*) TRIM(ADJUSTL(xPathA)),'/relPos[',i,']'
         valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))
         atoms%taual(1,na) = evaluatefirst(valueString)
         atoms%taual(2,na) = evaluatefirst(valueString)
         atoms%taual(3,na) = evaluatefirst(valueString)
         atoms%pos(:,na) = matmul(cell%amat,atoms%taual(:,na))
      END DO

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/absPos')
      DO i = 1, numberNodes
         na = na + 1
         STOP 'absPos not yet implemented!'
      END DO

      numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/filmPos')
      DO i = 1, numberNodes
         na = na + 1
         WRITE(xPathB,*) TRIM(ADJUSTL(xPathA)),'/filmPos[',i,']'
         valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))
         atoms%taual(1,na) = evaluatefirst(valueString)
         atoms%taual(2,na) = evaluatefirst(valueString)
         atoms%taual(3,na) = evaluatefirst(valueString) / cell%amat(3,3)
         atoms%pos(:,na) = matmul(cell%amat,atoms%taual(:,na))
      END DO
   END DO

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of atomGroup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of output section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

   banddos%dos = .FALSE.
   banddos%band = .FALSE.
   banddos%vacdos = .FALSE.
   sliceplot%slice = .FALSE.

   input%vchk = .FALSE.
   input%cdinf = .FALSE.
   obsolete%disp = .FALSE.

   sliceplot%iplot = .FALSE.
   input%score = .FALSE.
   sliceplot%plpot = .FALSE.

   obsolete%form66 = .FALSE.
   input%eonly = .FALSE.
   input%l_bmt = .FALSE.

   xPathA = '/fleurInput/output'
   numberNodes = xmlGetNumberOfNodes(xPathA)

   IF (numberNodes.EQ.1) THEN

      ! Read in general output switches
      banddos%dos = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@dos'))
      banddos%band = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@band'))
      banddos%vacdos = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@vacdos'))
      sliceplot%slice = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@slice'))

      ! Read in optional switches for checks

      xPathA = '/fleurInput/output/checks'
      numberNodes = xmlGetNumberOfNodes(xPathA)

      IF (numberNodes.EQ.1) THEN
         input%vchk = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@vchk'))
         input%cdinf = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@cdinf'))
         obsolete%disp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@disp'))
      END IF