r_inpXML.F90 94 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(&
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  &                   atoms,obsolete,vacuum,input,stars,sliceplot,banddos,dimension,&
  &                   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)

  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
  USE m_icorrkeys
  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
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  USE m_cdn_io
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  USE m_convn
  USE m_efield
  USE m_writegw
  USE m_apwsdim
  USE m_sort
  USE m_nocoInputCheck
  USE m_enpara,    ONLY : r_enpara

  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
  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
  
  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
  REAL     :: scpos  ,zc   
  INTEGER ieq,i,k,na,n,ii
  REAL s3,ah,a,hs2,rest
  LOGICAL l_hyb,l_sym,ldum
  INTEGER :: ierr
  ! ..
  !...  Local Arrays
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  !   CHARACTER :: helpchar(atoms%ntype)
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  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          :: speciesXMLElectronStates(29)
  REAL             :: speciesXMLCoreOccs(2,29)
  LOGICAL          :: speciesXMLPrintCoreStates(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
  INTEGER            :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
  INTEGER            :: loEDeriv, ntp1, ios, ntst, jrc, minNeigd, providedCoreStates, providedStates
  INTEGER            :: nv, nv2, kq1, kq2, kq3, nprncTemp, kappaTemp
  INTEGER            :: ldau_l, numVac
  INTEGER            :: speciesEParams(0:3)
  INTEGER            :: mrotTemp(3,3,48)
  REAL               :: tauTemp(3,48)
  REAL               :: bk(3)
  LOGICAL            :: flipSpin, l_eV, invSym, l_qfix, relaxX, relaxY, relaxZ, l_gga, l_kpts
  LOGICAL            :: l_vca, coreConfigPresent, l_enpara
  REAL               :: magMom, radius, logIncrement, qsc(3), latticeScale, dr
  REAL               :: aTemp, zp, rmtmax, sumWeight, ldau_u, ldau_j, tempReal
  REAL               :: weightScale, eParamUp, eParamDown
  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
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  CHARACTER(LEN=50)  :: versionString
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  INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
  INTEGER, ALLOCATABLE :: loOrderList(:)
  CHARACTER(LEN=50), ALLOCATABLE :: speciesNames(:)
  INTEGER, ALLOCATABLE :: speciesNLO(:)
  INTEGER, ALLOCATABLE :: multtab(:,:), invOps(:), optype(:)
  INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
  INTEGER, ALLOCATABLE :: speciesLOEDeriv(:)
  REAL,    ALLOCATABLE :: speciesLOeParams(:), speciesLLOReal(:)

  EXTERNAL prp_xcfft_box

  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

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

  DATA coreStateList / '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',&
       &                       '(3p1/2)','(3p3/2)','(3d3/2)','(3d5/2)','(4s1/2)',&
       &                       '(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 /
  DATA coreStateNumElecsList / 1, 1, 1, 2, 1, 1, 2, 2, 3, 1, 1, 2, 1, 2,&
       &                               3, 1, 2, 1, 3, 4, 2, 3, 1, 2, 1, 3, 4, 2, 3 /
  DATA coreStateNprncList    / 1, 2, 2, 2, 3, 3, 3, 3, 3, 4, 4, 4, 5, 4, 4,&
       &                               5, 5, 6, 4, 4, 5, 5, 6, 6, 7, 5, 5, 6, 6 /
  DATA coreStateKappaList    /-1,-1, 1,-2,-1, 1,-2, 2,-3,-1, 1,-2,-1, 2,-3,&
       &                               1,-2,-1, 3,-4, 2,-3, 1,-2,-1, 3,-4, 2,-3 /


  !TODO! these switches should be in the inp-file
  input%l_core_confpot=.true. !former CPP_CORE
  input%l_useapw=.false.   !former CPP_APW
  WRITE(*,*) 'Start reading of inp.xml file'
  CALL xmlInitInterface()
  CALL xmlParseSchema(schemaFilename)
  CALL xmlParseDoc(docFilename)
  CALL xmlValidateDoc()
  CALL xmlInitXPath()

  ! Check version of inp.xml
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  versionString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
  IF((TRIM(ADJUSTL(versionString)).NE.'0.27').AND.(TRIM(ADJUSTL(versionString)).NE.'0.28')) THEN
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     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
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  atoms%nat = numberNodes
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  numberNodes = xmlGetNumberOfNodes('/fleurInput/atomGroups/atomGroup')

  atoms%ntype = numberNodes
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  atoms%ntype = numberNodes
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  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))
  ALLOCATE(atoms%numStatesProvided(atoms%ntype))

  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%alphInit(atoms%ntype),noco%alph(atoms%ntype),noco%beta(atoms%ntype))

  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

  ALLOCATE (kpts%ntetra(4,kpts%ntet),kpts%voltet(kpts%ntet))

  ! 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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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Comment section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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  input%comment = '        '
  xPathA = '/fleurInput/comment'
  valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
  DO i = 1, LEN(TRIM(ADJUSTL(valueString)))
     IF (valueString(i:i).EQ.achar(10)) valueString(i:i) = ' ' !remove line breaks
  END DO
  valueString = TRIM(ADJUSTL(valueString))
  DO i = 1, 10
     j = (i-1) * 8 + 1
     input%comment(i) = valueString(j:j+7)
  END DO
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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  ! 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
  stars%gmaxInit = stars%gmax

  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'))
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  input%minDistance = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@minDistance'))
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  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'))
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  IF((TRIM(ADJUSTL(versionString)).EQ.'0.27')) THEN
     input%coretail_lmax = 99
  ELSE
     input%coretail_lmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@coretail_lmax'))
  END IF
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  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'))
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     kpts%nkpt = kpts%nkpt
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     ALLOCATE(kpts%bk(3,kpts%nkpt))
     ALLOCATE(kpts%wtkpt(kpts%nkpt))
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     kpts%bk = 0.0
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     kpts%wtkpt = 0.0
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     kpts%posScale = 1.0

     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
        DEALLOCATE(kpts%specialPoints)
        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
  ELSE
     DEALLOCATE(kpts%specialPoints)
     ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints))
     ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints))
  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
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     kpts%nkpt = numberNodes
     ALLOCATE(kpts%bk(3,kpts%nkpt))
     ALLOCATE(kpts%wtkpt(kpts%nkpt))
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     kpts%bk = 0.0
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     kpts%wtkpt = 0.0
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     kpts%posScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@posScale'))
     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)
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        kpts%wtkpt(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@weight'))
        kpts%wtkpt(i) = kpts%wtkpt(i) / weightScale
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     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.

  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'))
  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%alphInit(:) = 0.0
  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.
  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'))
     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

  Jij%nmopq = 0
  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
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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  ALLOCATE(enpara%evac0(2,input%jspins))
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  ALLOCATE(enpara%lchg_v(2,input%jspins),enpara%skiplo(atoms%ntype,input%jspins))
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  ALLOCATE(enpara%enmix(input%jspins))
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  enpara%lchg_v = .FALSE.
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of cell section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

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  ! 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'))
        vacuum%dvac = cell%z1
        a3(3) = dtild
        enpara%evac0 = eVac0Default_const
        xPathB = TRIM(ADJUSTL(xPathA))//'/vacuumEnergyParameters'
        numberNodes = xmlGetNumberOfNodes(xPathB)
        IF(numberNodes.GE.1) THEN
           DO i = 1, numberNodes
              xPathC = ''
              WRITE(xPathC,'(a,i0,a)') TRIM(ADJUSTL(xPathB))//'[',i,']'
              numVac = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathC))//'/@vacuum'))
              eParamUp = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathC))//'/@spinUp'))
              eParamDown = eParamUp
              IF (xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathC))//'/@spinDown').GE.1) THEN
                 eParamDown = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathC))//'/@spinDown'))
              END IF
              enpara%evac0(numVac,1) = eParamUp
              IF(input%jspins.GT.1) enpara%evac0(numVac,2) = eParamDown
              IF(i.EQ.1) THEN
                 enpara%evac0(3-numVac,1) = eParamUp
                 IF(input%jspins.GT.1) enpara%evac0(3-numVac,2) = eParamDown
              END IF
           END DO
        END IF
     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)
        IF(.NOT.input%film) THEN
           a1(3) = evaluateFirst(valueString)
        END IF
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-2')))
        a2(1) = evaluateFirst(valueString)
        a2(2) = evaluateFirst(valueString)
        IF(.NOT.input%film) THEN
           a2(3) = evaluateFirst(valueString)
        END IF
        valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/bravaisMatrix/row-3')))
        IF(.NOT.input%film) THEN
           a3(1) = evaluateFirst(valueString)
           a3(2) = evaluateFirst(valueString)
           a3(3) = evaluateFirst(valueString)
        ELSE
           WRITE(*,*) 'Note: For film calculations only the upper left 2x2 part of the Bravais matrix is considered.'
        END IF
     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
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           IF (sym%namgrp.EQ.nammap(i)) n2spg = i
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        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
        DO j = 1,3
           IF (ABS(sym%tau(j,i)-0.33333) < 0.00001) THEN
              sym%tau(j,i) = 1./3.
           ENDIF
           IF (ABS(sym%tau(j,i)+0.33333) < 0.00001) THEN
              sym%tau(j,i) = -1./3.
           ENDIF
           IF (ABS(sym%tau(j,i)-0.66667) < 0.00001) THEN
              sym%tau(j,i) = 2./3.
           ENDIF
           IF (ABS(sym%tau(j,i)+0.66667) < 0.00001) THEN
              sym%tau(j,i) = -2./3.
           ENDIF
        ENDDO
     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
  IF (.NOT.input%film) vacuum%dvac = a3(3)
  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
     IF (input%film) THEN
        DO n = 1, sym%nop
           DO i = 1, 3
              IF (ABS(sym%tau(i,n)) > 0.00001) THEN
                 CALL juDFT_error("nonsymmorphic symmetries not yet implemented for films!",calledby ="r_inpXML")
              ENDIF
           END DO
        END DO
     END IF
  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")
1122 1123 1124 1125 1126 1127 1128 1129 1130 1131


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

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

1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 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
  ! 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

1212
  ! WRITE(*,*) 'Note: hybrid functionals input has to be realized at some point!'
1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232
  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.
1233 1234 1235 1236 1237 1238 1239 1240 1241

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

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

1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268
  ALLOCATE (speciesNames(numSpecies), speciesNLO(numSpecies))

  atoms%numStatesProvided = 0

  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

1269
     ! WRITE(*,*) 'APW+lo cutoffs ignored for the moment'
1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 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 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 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 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 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

     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
           IF (flipSpin) THEN 
              atoms%nflip(iType) = 1
           ELSE
              atoms%nflip(iType) = 0
           ENDIF
           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
           atomTypeSpecies(iType) = iSpecies
           IF(speciesRepAtomType(iSpecies).EQ.-1) speciesRepAtomType(iSpecies) = iType
        END IF
     END DO
  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%el0 = 0.0
  enpara%ello0 = 0.0
  enpara%lchange = .FALSE.
  dimension%nstd = 29

  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
     providedStates = 0
     coreStateOccs = 0.0
     speciesXMLElectronStates = noState_const
     speciesXMLCoreOccs = -1.0
     speciesXMLPrintCoreStates = .FALSE.
     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig'
     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
     IF (numberNodes.EQ.1) THEN
        coreConfigPresent = .TRUE.
        valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/coreConfig')
        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)
                       speciesXMLElectronStates(j) = coreState_const
                    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)
                    speciesXMLElectronStates(i) = coreState_const
                 END IF
              END DO
           END IF
           token = popFirstStringToken(valueString)
        END DO
        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)
                    speciesXMLElectronStates(i) = valenceState_const
                 END IF
              END DO
              token = popFirstStringToken(valueString)
           END DO
        END IF
     END IF

     ! Explicitely provided core occupations

     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/electronConfig/stateOccupation'
     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)
                 speciesXMLPrintCoreStates(j) = .TRUE.
                 speciesXMLCoreOccs(1,j) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinUp'))
                 speciesXMLCoreOccs(2,j) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@spinDown'))
              END IF
           END DO
           DO j = 1, providedStates
              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

     ! 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)

     ! 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
           atoms%numStatesProvided(iType) = providedStates
           IF (coreConfigPresent) THEN
              IF (providedCoreStates.NE.atoms%ncst(iType)) THEN
                 STOP 'Wrong number of core states provided!'
              END IF
              DO k = 1, providedStates !atoms%ncst(iType)
                 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)
                 xmlElectronStates(k,iType) = speciesXMLElectronStates(k)
                 xmlPrintCoreStates(k,iType) = speciesXMLPrintCoreStates(k)
                 xmlCoreOccs (1,k,iType) = speciesXMLCoreOccs(1,k)
                 xmlCoreOccs (2,k,iType) = speciesXMLCoreOccs(2,k)
              END DO
           END IF
           DO iLLO = 1, speciesNLO(iSpecies)
              atoms%llo(iLLO,iType) = speciesLLO(loOrderList(iLLO))
              atoms%ulo_der(iLLO,iType) = speciesLOEDeriv(loOrderList(iLLO))
              atoms%llod = max(abs(atoms%llo(iLLO,iType)),atoms%llod)
              DO jsp = 1, input%jspins
                 enpara%ello0(iLLO,iType,jsp) = speciesLOeParams(loOrderList(iLLO))
              END DO
           END DO
           ! Energy parameters
           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
        END IF
     END DO
     DEALLOCATE(loOrderList)
     DEALLOCATE(speciesLLO,speciesLOeParams,speciesLOEDeriv)
  END DO
1560 1561 1562 1563 1564 1565 1566 1567 1568

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

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

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 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640
  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

     !Read in atom group specific noco parameters
     xPathB = TRIM(ADJUSTL(xPathA))//'/nocoParams'
     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathB)))
     IF (numberNodes.GE.1) THEN
        noco%l_relax(iType) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@l_relax'))
        Jij%l_magn(iType) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@l_magn'))
        Jij%M(iType) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@M'))
        noco%alphInit(iType) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@alpha'))
        noco%alph(iType) = noco%alphInit(iType)
        noco%beta(iType) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@beta'))
        noco%b_con(1,iType) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@b_cons_x'))
        noco%b_con(2,iType) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@b_cons_y'))
     END IF
  END DO
1641 1642 1643 1644 1645 1646 1647 1648 1649

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

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

1650 1651 1652 1653
  banddos%dos = .FALSE.
  banddos%band = .FALSE.
  banddos%vacdos = .FALSE.
  sliceplot%slice = .FALSE.
1654

1655 1656 1657
  input%vchk = .FALSE.
  input%cdinf = .FALSE.
  obsolete%disp = .FALSE.