bandstr1.F 19.3 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_bandstr1
      use m_juDFT
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      USE m_types
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      use m_unfold_band_kpts
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!----------------------------------------------------------------------
!----------------------------------------------------------------------
      CONTAINS
      SUBROUTINE bandstr1(
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     >               idsyst,idtype,bmat,kpts,input,l_fillArrays,banddos)
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      IMPLICIT NONE

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      TYPE(t_input),INTENT(IN) :: input
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      TYPE(t_kpts),INTENT(INOUT)  :: kpts

      INTEGER, INTENT (IN)  :: idsyst,idtype
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      REAL,    INTENT (IN)  :: bmat(3,3)
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      LOGICAL, INTENT (IN)  :: l_fillArrays
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      TYPE(t_banddos),INTENT(IN)  :: banddos
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      REAL, POINTER             :: syp(:,:) 
      CHARACTER(len=1), POINTER :: ssy(:)
      REAL,    ALLOCATABLE      :: rsyp(:,:),del(:),d(:)
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      REAL,    ALLOCATABLE      :: bkTemp(:,:)
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      INTEGER, ALLOCATABLE      :: nk(:)
      INTEGER nosyp,i,j,n,ntot
      REAL dk(3),syp1(3),rsyp1(3)
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      CALL get_points(
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     >                input%film,idsyst,idtype,bmat,kpts,
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     <                nosyp,syp,ssy)
!
! --> transform to cartesian units
!
      ALLOCATE ( rsyp(3,nosyp),del(nosyp),d(nosyp),nk(nosyp) ) 
      DO i = 1,nosyp
        syp1(:) = syp(:,i)
        !CALL cotra3(syp1,rsyp1,bmat)
        rsyp1=matmul(syp1,bmat)
        rsyp(:,i) = rsyp1(:)
      ENDDO
!
! --> calculate length between points
!
      d(1) = 0.0
      DO i = 2,nosyp
        del(i) = ( rsyp(1,i) - rsyp(1,i-1) )**2 +
     +           ( rsyp(2,i) - rsyp(2,i-1) )**2 +
     +           ( rsyp(3,i) - rsyp(3,i-1) )**2
        del(i) = sqrt(del(i))
        d(i) = d(i-1) + del(i)
      ENDDO
!
! --> distibute points evenly
!
      ntot = nosyp
      DO i = 2,nosyp
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        nk(i) = NINT ( (kpts%nkpt-nosyp)*( del(i) / d(nosyp) ) )
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        ntot = ntot + nk(i)
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      ENDDO
      kpts%nkpt = ntot

      ALLOCATE (bkTemp(3,kpts%nkpt))
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!
! --> generate k-points mesh 
!
      n = 1
      DO i = 2,nosyp
         dk(1) = ( syp(1,i) - syp(1,i-1) ) / (nk(i)+1)
         dk(2) = ( syp(2,i) - syp(2,i-1) ) / (nk(i)+1)
         dk(3) = ( syp(3,i) - syp(3,i-1) ) / (nk(i)+1)
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         bkTemp(:,n) = syp(:,i-1)
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         n = n + 1
         DO j = 1, nk(i)
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            bkTemp(:,n) = bkTemp(:,n-1) + dk(:)
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            n = n + 1
         ENDDO
      ENDDO
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      bkTemp(:,n) = syp(:,nosyp)
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      kpts%nkpt = kpts%nkpt
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      kpts%posScale = 1.0
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      IF(l_fillArrays) THEN
         IF(ALLOCATED(kpts%bk)) THEN
            DEALLOCATE(kpts%bk)
         END IF
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         IF(ALLOCATED(kpts%wtkpt)) THEN
            DEALLOCATE(kpts%wtkpt)
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         END IF
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         ALLOCATE (kpts%bk(3,kpts%nkpt), kpts%wtkpt(kpts%nkpt))
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         kpts%bk(:,:) = bkTemp(:,:)
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         kpts%wtkpt = 1.0
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      ELSE
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         OPEN (41,file='kpts',form='formatted',status='new')
         IF (.NOT.input%film) THEN
            WRITE(41,'(i5,f20.10)') kpts%nkpt,kpts%posScale
            DO n = 1, kpts%nkpt
               WRITE (41,'(4f10.5)') bkTemp(:,n),1.0
            ENDDO
         ELSE
           WRITE(41,'(i5,f20.10,3x,l1)') kpts%nkpt,kpts%posScale,.false.
           DO n = 1, kpts%nkpt
              WRITE (41,'(3f10.5)') bkTemp(1:2,n),1.0
           ENDDO
         END IF
         CLOSE (41)
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      END IF

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      IF (banddos%unfoldband) THEN
          CALL write_gnu_sc(
     >               nosyp,d,ssy,input)  
      ELSE
          CALL write_gnu(
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     >               nosyp,d,ssy,input)
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      END IF
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      DEALLOCATE ( rsyp,syp,del,nk,ssy,d,bkTemp )
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      END SUBROUTINE bandstr1
!----------------------------------------------------------------------
! once the file "bands.1" and "bands.2" are created, activate with:
! gnuplot < band.gnu > band.ps
!----------------------------------------------------------------------
      SUBROUTINE write_gnu(
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     >                     nosyp,d,ssy,input)
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!
      IMPLICIT NONE
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      TYPE(t_input),INTENT(IN) :: input
      INTEGER, INTENT (IN) :: nosyp
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      REAL,    INTENT (IN) :: d(nosyp)
      CHARACTER(len=1), INTENT (IN) :: ssy(nosyp)
      
      INTEGER n,aoff,adel
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      CHARACTER(LEN=200) tempTitle
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      aoff = iachar('a')-1
      adel = iachar('a')-iachar('A')
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      !write(*,*) aoff,adel 
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      OPEN (27,file='band.gnu',status='unknown')
      WRITE (27,900)
      WRITE (27,901)
      WRITE (27,902)
      WRITE (27,903)
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      WRITE(tempTitle,'(10a)') input%comment
      IF(TRIM(ADJUSTL(tempTitle)).EQ.'') THEN
         tempTitle = "Fleur Bandstructure"
      END IF
      WRITE (27,904) TRIM(ADJUSTL(tempTitle))
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      DO n = 1, nosyp
        WRITE (27,905) d(n),d(n)
      ENDDO
      WRITE (27,906) d(1),d(nosyp)
!
! nomal labels
!
      IF (iachar(ssy(1)) < aoff ) THEN
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        WRITE (27,907) ssy(1),d(1),achar(92)
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      ELSE
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        WRITE (27,907) " ",d(1),achar(92)
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      ENDIF
      DO n = 2, nosyp-1
        IF (iachar(ssy(n)) < aoff ) THEN 
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          WRITE (27,908) ssy(n),d(n),achar(92)
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        ELSE
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          WRITE (27,908) " ",d(n),achar(92)
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        ENDIF
      ENDDO
      IF (iachar(ssy(nosyp)) < aoff ) THEN
        WRITE (27,909) ssy(nosyp),d(nosyp)
      ELSE
        WRITE (27,909) " ",d(nosyp)
      ENDIF
!
! greek labels
!
      DO n = 1, nosyp
        IF (iachar(ssy(n)) > aoff ) THEN
          WRITE (27,914) achar(iachar(ssy(n))-adel),d(n)
        ENDIF
      ENDDO
!
! now write the rest
!
      WRITE (27,910) 
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      WRITE (27,911) d(nosyp)+0.00001,achar(92)
      IF (input%jspins == 2) WRITE (27,912) achar(92)
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      WRITE (27,913)
      CLOSE (27)

 900  FORMAT ('set terminal postscript enhanced "Times-Roman" 20')
 901  FORMAT ('set xlabel ""')
 902  FORMAT ('set ylabel "E - E_F (eV)"')
 903  FORMAT ('set nokey')
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 904  FORMAT ('set title "',a,'"')
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 905  FORMAT ('set arrow from',f9.5,', -9.0 to',f9.5,',  5.0 nohead')
 906  FORMAT ('set arrow from',f9.5,', 0.0 to',f9.5,', 0.0 nohead lt 3')
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 907  FORMAT ('set xtics ("',a1,'"',f9.5,', ',a)
 908  FORMAT ('           "',a1,'"',f9.5,', ',a)
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 909  FORMAT ('           "',a1,'"',f9.5,'  )')
 910  FORMAT ('set ytics -8,2,4')
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 911  FORMAT ('plot [0:',f9.5,'] [-9:5] ',a)
 912  FORMAT ('"bands.2" using 1:($2+0.00) w p pt 12 ps 0.5,',a)
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 913  FORMAT ('"bands.1" using 1:($2+0.00)  w p pt  7 ps 0.5')
 914  FORMAT ('set label "',a1,'" at ',f9.5,
     +        ', -9.65 center font "Symbol,20"')

      END SUBROUTINE write_gnu
!----------------------------------------------------------------------
! given a bravais-lattice, determine <nosyp> symmetry points (syp)
! and their names (lowercase = greek)
!----------------------------------------------------------------------
      SUBROUTINE get_points(
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     >                      l_film,idsyst,idtype,bmat,kpts,
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     <                      nosyp,syp,ssy)

      IMPLICIT NONE
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      TYPE(t_kpts),INTENT (INOUT)  :: kpts
      LOGICAL,     INTENT (IN)     :: l_film
      INTEGER,     INTENT (IN)     :: idsyst,idtype
      REAL,        INTENT (IN)     :: bmat(3,3)
      INTEGER,     INTENT (OUT)    :: nosyp
      REAL,             POINTER    :: syp(:,:)  ! actually intent out
      CHARACTER(len=1), POINTER    :: ssy(:)
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      LOGICAL         :: band_inp_file
      INTEGER         :: n
      REAL, PARAMETER :: f12 = 1./2., f14 = 1./4., zro = 0.0
      REAL, PARAMETER :: f34 = 3./4., f38 = 3./8., one = 1.0
      REAL, PARAMETER :: f13 = 1./3., f23 = 2./3.

      !Check if band_inp file exists for lines
      INQUIRE(file ="band_inp",exist= band_inp_file)
      IF (band_inp_file) THEN
         OPEN(99,file ="band_inp",status ="old")
         nosyp=0
         !count the lines
         DO
            READ(99,*,END = 100)
            nosyp=nosyp+1
         ENDDO
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         ALLOCATE(syp(3,nosyp),ssy(nosyp) )
         DO n = 1,nosyp
            READ(99,*,err = 110,END=110) ssy(n),syp(:,n)
         ENDDO
         CLOSE(99)
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         IF(nosyp.GE.2) THEN
            kpts%numSpecialPoints = nosyp
            IF (ALLOCATED(kpts%specialPoints)) THEN
               DEALLOCATE (kpts%specialPoints)
            END IF
            IF (ALLOCATED(kpts%specialPointNames)) THEN
               DEALLOCATE (kpts%specialPointNames)
            END IF
            ALLOCATE (kpts%specialPoints(3,kpts%numSpecialPoints))
            ALLOCATE (kpts%specialPointNames(kpts%numSpecialPoints))
            DO n = 1, kpts%numSpecialPoints
               kpts%specialPointNames(n) = TRIM(ADJUSTL(ssy(n)))
               kpts%specialPoints(:,n) = syp(:,n)
            END DO
         END IF

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         RETURN
 110     WRITE(*,*) "Error reading band_inp file"
          CALL juDFT_error("Bandstr1",calledby="bandstr1")
      ENDIF

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      IF(kpts%numSpecialPoints.GE.2) THEN
         nosyp = kpts%numSpecialPoints
         ALLOCATE(syp(3,nosyp),ssy(nosyp) )
         DO n = 1, nosyp
            ssy(n) = TRIM(ADJUSTL(kpts%specialPointNames(n)))
            syp(:,n) = kpts%specialPoints(:,n)
         END DO
         RETURN
      END IF

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      !No band_inp file -> determine default lines for bandstructure
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      !write(*,*) idsyst,idtype
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      nosyp = -1
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      IF (.NOT.l_film) THEN
         IF ( (idsyst == 1).AND.(idtype ==  3) ) THEN       ! fcc
            nosyp = 7
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/f12,f12,one/)  ; ssy(1) = "X"
            syp(:,2) = (/f38,f38,f34/)  ; ssy(2) = "K"
            syp(:,3) = (/zro,zro,zro/)  ; ssy(3) = "g"
            syp(:,4) = (/f12,f12,f12/)  ; ssy(4) = "L"
            syp(:,5) = (/f12,f14,f34/)  ; ssy(5) = "W"
            syp(:,6) = (/f12,zro,f12/)  ; ssy(6) = "X"
            syp(:,7) = (/zro,zro,zro/)  ; ssy(7) = "g"
         ENDIF
         IF ( (idsyst == 5).AND.(idtype ==  1) ) THEN       ! rhombohedric (trigonal)
            nosyp = 8
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/f12,f12, f12/)  ; ssy(1) = "Z"
            syp(:,2) = (/zro,zro, zro/)  ; ssy(2) = "g"
            syp(:,3) = (/f14,f14,-f14/)  ; ssy(3) = "K"
            syp(:,4) = (/f12,f12,-f12/)  ; ssy(4) = "Z"
            syp(:,5) = (/f14,f12,-f14/)  ; ssy(5) = "W"
            syp(:,6) = (/zro,f12, zro/)  ; ssy(6) = "L"
            syp(:,7) = (/zro,zro, zro/)  ; ssy(7) = "g"
            syp(:,8) = (/f12,f12, zro/)  ; ssy(8) = "F"
         ENDIF
         IF ( (idsyst == 4).AND.(idtype ==  1) ) THEN       ! hexagonal
            nosyp = 8
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            IF (bmat(1,1)*bmat(2,1)+bmat(1,2)*bmat(2,2) > 0.0) THEN
               syp(:,1) = (/zro,zro, zro/)  ; ssy(1) = "g"
               syp(:,2) = (/zro,f12, zro/)  ; ssy(2) = "M"
               syp(:,3) = (/f13,f13, zro/)  ; ssy(3) = "K"
               syp(:,4) = (/zro,zro, zro/)  ; ssy(4) = "g"
               syp(:,5) = (/zro,zro, f12/)  ; ssy(5) = "A"
               syp(:,6) = (/zro,f12, f12/)  ; ssy(6) = "L"
               syp(:,7) = (/f13,f13, f12/)  ; ssy(7) = "H"
               syp(:,8) = (/zro,zro, f12/)  ; ssy(8) = "A"
            ELSE                                             ! hexagonal (angle = 60)
               syp(:,1) = (/zro,zro, zro/)  ; ssy(1) = "g"
               syp(:,2) = (/f12,f12, zro/)  ; ssy(2) = "M"
               syp(:,3) = (/f13,f23, zro/)  ; ssy(3) = "K"
               syp(:,4) = (/zro,zro, zro/)  ; ssy(4) = "g"
               syp(:,5) = (/zro,zro, f12/)  ; ssy(5) = "A"
               syp(:,6) = (/f12,f12, f12/)  ; ssy(6) = "L"
               syp(:,7) = (/f13,f23, f12/)  ; ssy(7) = "H"
               syp(:,8) = (/zro,zro, f12/)  ; ssy(8) = "A"
            ENDIF
         ENDIF
         IF ( (idsyst == 1).AND.(idtype ==  1) ) THEN       ! simple cubic
            nosyp = 8
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/f12,f12, zro/)  ; ssy(1) = "M"
            syp(:,2) = (/zro,zro, zro/)  ; ssy(2) = "g"
            syp(:,3) = (/f12,zro, zro/)  ; ssy(3) = "X"
            syp(:,4) = (/f12,f12, zro/)  ; ssy(4) = "M"
            syp(:,5) = (/f12,f12, f12/)  ; ssy(5) = "R"
            syp(:,6) = (/f12,zro, zro/)  ; ssy(6) = "X"
            syp(:,7) = (/zro,zro, zro/)  ; ssy(7) = "g"
            syp(:,8) = (/f12,f12, f12/)  ; ssy(8) = "R"
         ENDIF
         IF ( (idsyst == 1).AND.(idtype ==  2) ) THEN       ! body centered cubic
            nosyp = 6
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/zro,zro, zro/)  ; ssy(1) = "g"
            syp(:,2) = (/f12,-f12,f12/)  ; ssy(2) = "H"
            syp(:,3) = (/zro,zro, f12/)  ; ssy(3) = "N"
            syp(:,4) = (/f14,f14, f14/)  ; ssy(4) = "P"
            syp(:,5) = (/zro,zro, zro/)  ; ssy(5) = "g"
            syp(:,6) = (/zro,zro, f12/)  ; ssy(6) = "N"
         ENDIF
         IF ( (idsyst == 2).AND.(idtype ==  2) ) THEN       ! body centered tetragonal (a > c)
            nosyp = 8
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/f12,f12,-f12/)  ; ssy(1) = "Z"    ! via Lambda and V
            syp(:,2) = (/zro,zro, zro/)  ; ssy(2) = "g"    ! via Sigma
            syp(:,3) = (/-f12,f12,f12/)  ; ssy(3) = "Z"    ! via Y
            syp(:,4) = (/zro,zro, f12/)  ; ssy(4) = "X"    ! via Delta
            syp(:,5) = (/zro,zro, zro/)  ; ssy(5) = "g"    
            syp(:,6) = (/zro,f12, zro/)  ; ssy(6) = "N"    ! via Q
            syp(:,7) = (/f14,f14, f14/)  ; ssy(7) = "P"    ! via W
            syp(:,8) = (/zro,zro, f12/)  ; ssy(8) = "X"
         ENDIF
         IF ( (idsyst == 2).AND.(idtype ==  2) ) THEN       ! body centered tetragonal (a < c)
            nosyp = 9
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/-f12,f12,f12/)  ; ssy(1) = "Z"    ! via F and Sigma
            syp(:,2) = (/zro,zro, zro/)  ; ssy(2) = "g"    ! via Delta
            syp(:,3) = (/zro,zro, f12/)  ; ssy(3) = "X"    ! via W
            syp(:,4) = (/f14,f14, f14/)  ; ssy(4) = "P"    ! via Q
            syp(:,5) = (/zro,f12, zro/)  ; ssy(5) = "N"     
            syp(:,6) = (/zro,zro, zro/)  ; ssy(6) = "g"    ! via Lambda
            syp(:,7) = (/f12,f12,-f12/)  ; ssy(7) = "Z"    ! via U and Y
            syp(:,8) = (/f12,f12, zro/)  ; ssy(8) = "X"
            syp(:,9) = (/f14,f14, f14/)  ; ssy(9) = "P"
         ENDIF
         IF ( (idsyst == 2).AND.(idtype ==  1) ) THEN       ! primitive tetragonal (a < c)
            nosyp = 8
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/zro,zro, zro/)  ; ssy(1) = "g"    ! via Delta
            syp(:,2) = (/f12,zro, zro/)  ; ssy(2) = "X"    ! via Y
            syp(:,3) = (/f12,f12, zro/)  ; ssy(3) = "M"    ! via Sigma
            syp(:,4) = (/zro,zro, zro/)  ; ssy(4) = "g"    ! via Lambda
            syp(:,5) = (/zro,zro, f12/)  ; ssy(5) = "Z"    ! via U
            syp(:,6) = (/f12,zro, f12/)  ; ssy(6) = "R"    ! via T
            syp(:,7) = (/f12,f12, f12/)  ; ssy(7) = "A"    ! via S
            syp(:,8) = (/zro,zro, f12/)  ; ssy(8) = "Z"
         ENDIF
         IF ( (idsyst == 3).AND.(idtype ==  1) ) THEN       ! primitive tetragonal (a < c)
            nosyp = 10
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/zro,zro, zro/)  ; ssy(1) = "g"    ! via Sigma
            syp(:,2) = (/f12,zro, zro/)  ; ssy(2) = "X"    ! via D
            syp(:,3) = (/f12,f12, zro/)  ; ssy(3) = "S"    ! via C
            syp(:,4) = (/zro,f12, zro/)  ; ssy(4) = "Y"    ! via Delta
            syp(:,5) = (/zro,zro, zro/)  ; ssy(5) = "g"    ! via Lambda
            syp(:,6) = (/zro,zro, f12/)  ; ssy(6) = "Z"    ! via A
            syp(:,7) = (/f12,zro, f12/)  ; ssy(7) = "U"    ! via P
            syp(:,8) = (/f12,f12, f12/)  ; ssy(8) = "R"    ! via E
            syp(:,9) = (/zro,f12, f12/)  ; ssy(8) = "T"    ! via B
            syp(:,10)= (/zro,zro, f12/)  ; ssy(8) = "Z"
         ENDIF
      ELSE
         WRITE(*,*) 'Note:'
         WRITE(*,*) 'Default k point paths for film band structures'
         WRITE(*,*) 'are experimental. If the generated k point path'
         WRITE(*,*) 'is not correct please specify it directly.'
         IF ( (idsyst == 5).AND.(idtype ==  1) ) THEN       ! rhombohedric (trigonal)
            nosyp = 3
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,6) = (/zro,f12, zro/)  ; ssy(6) = "L"
            syp(:,7) = (/zro,zro, zro/)  ; ssy(7) = "g"
            syp(:,8) = (/f12,f12, zro/)  ; ssy(8) = "F"
         ENDIF
         IF ( (idsyst == 4).AND.(idtype ==  1) ) THEN       ! hexagonal
            nosyp = 4
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            IF (bmat(1,1)*bmat(2,1)+bmat(1,2)*bmat(2,2) > 0.0) THEN
               syp(:,1) = (/zro,zro, zro/)  ; ssy(1) = "g"
               syp(:,2) = (/zro,f12, zro/)  ; ssy(2) = "M"
               syp(:,3) = (/f13,f13, zro/)  ; ssy(3) = "K"
               syp(:,4) = (/zro,zro, zro/)  ; ssy(4) = "g"

            ELSE                                             ! hexagonal (angle = 60)
               syp(:,1) = (/zro,zro, zro/)  ; ssy(1) = "g"
               syp(:,2) = (/f12,f12, zro/)  ; ssy(2) = "M"
               syp(:,3) = (/f13,f23, zro/)  ; ssy(3) = "K"
               syp(:,4) = (/zro,zro, zro/)  ; ssy(4) = "g"
            ENDIF
         ENDIF
         IF ( (idsyst == 1).AND.(idtype ==  1) ) THEN       ! simple cubic
            nosyp = 4
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/f12,f12, zro/)  ; ssy(1) = "M"
            syp(:,2) = (/zro,zro, zro/)  ; ssy(2) = "g"
            syp(:,3) = (/f12,zro, zro/)  ; ssy(3) = "X"
            syp(:,4) = (/f12,f12, zro/)  ; ssy(4) = "M"
         ENDIF
         IF ( (idsyst == 2).AND.(idtype ==  1) ) THEN       ! primitive tetragonal (a < c)
            nosyp = 4
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/zro,zro, zro/)  ; ssy(1) = "g"    ! via Delta
            syp(:,2) = (/f12,zro, zro/)  ; ssy(2) = "X"    ! via Y
            syp(:,3) = (/f12,f12, zro/)  ; ssy(3) = "M"    ! via Sigma
            syp(:,4) = (/zro,zro, zro/)  ; ssy(4) = "g"    ! via Lambda
         ENDIF
         IF ( (idsyst == 3).AND.(idtype ==  1) ) THEN       ! primitive tetragonal (a < c)
            nosyp = 5
            ALLOCATE ( syp(3,nosyp),ssy(nosyp) )
            syp(:,1) = (/zro,zro, zro/)  ; ssy(1) = "g"    ! via Sigma
            syp(:,2) = (/f12,zro, zro/)  ; ssy(2) = "X"    ! via D
            syp(:,3) = (/f12,f12, zro/)  ; ssy(3) = "S"    ! via C
            syp(:,4) = (/zro,f12, zro/)  ; ssy(4) = "Y"    ! via Delta
            syp(:,5) = (/zro,zro, zro/)  ; ssy(5) = "g"    ! via Lambda
         ENDIF
      END IF
462

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      IF(nosyp.GE.2) THEN
         kpts%numSpecialPoints = nosyp
         IF (ALLOCATED(kpts%specialPoints)) THEN
            DEALLOCATE (kpts%specialPoints)
         END IF
         IF (ALLOCATED(kpts%specialPointNames)) THEN
            DEALLOCATE (kpts%specialPointNames)
         END IF
         ALLOCATE (kpts%specialPoints(3,kpts%numSpecialPoints))
         ALLOCATE (kpts%specialPointNames(kpts%numSpecialPoints))
         DO n = 1, kpts%numSpecialPoints
            kpts%specialPointNames(n) = TRIM(ADJUSTL(ssy(n)))
            kpts%specialPoints(:,n) = syp(:,n)
         END DO
      END IF

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      IF (nosyp == -1) THEN
         WRITE(*,*) 'l_film = ', l_film
         WRITE(*,*) 'idsyst = ', idsyst
         WRITE(*,*) 'idtype = ', idtype
         CALL juDFT_error
     +   ("band structure path for lattice not implemented",
     +   calledby ="bandstr1")
      END IF
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      END SUBROUTINE get_points
!----------------------------------------------------------------------
      END MODULE m_bandstr1