rw_inp.f90 38.3 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_rwinp
      use m_juDFT
      CONTAINS
      SUBROUTINE rw_inp(&
     &                  ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
     &                  cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
     &                  noel,namex,relcor,a1,a2,a3,scale,dtild_opt,name_opt)

!*********************************************************************
!* This subroutine reads or writes an inp - file on unit iofile      *
!* for ch_rw = 'R' read, ch_rw = 'W' write.                          *
!*                                                           Gustav  *
!*********************************************************************
      USE m_calculator
      USE m_types
      USE m_hybridmix, ONLY : aMix_VHSE, omega_VHSE

      IMPLICIT NONE
! ..
! ..   Arguments ..
      CHARACTER,INTENT(IN)          :: ch_rw

      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
    
      REAL,INTENT(INOUT)           :: a1(3),a2(3),a3(3),scale
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      CHARACTER(len=3),INTENT(OUT) :: noel(atoms%ntype)
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      CHARACTER(len=4),INTENT(OUT) :: namex 
      CHARACTER(len=12),INTENT(OUT):: relcor
      REAL,INTENT(IN),OPTIONAL     :: dtild_opt
      CHARACTER(len=8),INTENT(IN),OPTIONAL:: name_opt(10)



      CHARACTER(len=8) :: name(10)

!+lda+u
      REAL    u,j
      INTEGER l
      LOGICAL l_amf
      CHARACTER(len=3) ch_test
      NAMELIST /ldaU/ l,u,j,l_amf
!-lda+u
!+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,dtild   
      INTEGER  ::nw,idsprs
      INTEGER ieq,i,k,na,n,ilo
      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

      IF (PRESENT(dtild_opt)) dtild=dtild_opt
      IF (PRESENT(name_opt)) name=name_opt

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!     Initialize variables
      l_hyb = .false.

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!---------------------------------------------------------------------
      IF (ch_rw.eq.'r') THEN
!--------------------------------------------------------------------
      OPEN (5,file='inp',form='formatted',status='old')

!
      a1(:) = 0
      a2(:) = 0
      a3(:) = 0
      

      WRITE (6,*) '-------- dump of inp-file ------------'
!
      !<-- Added possibility to define variables here

      DO
         READ (UNIT = 5,FMT = 7182,END=77,ERR=77) ch_test
         BACKSPACE(5)
         IF (ch_test   /="def") EXIT
         READ(unit = 5,FMT="(4x,a)") line
         n = INDEX(line,"=")
         IF (n == 0.OR.n>len_TRIM(line)-1) STOP&
     &        "Error in variable definitions"
         CALL ASSIGN_var(line(:n-1),evaluate(line(n+1:)))
      ENDDO

      ! check if isec1 consists of 2 or 3 digits
      READ(UNIT=5,FMT='(29x,a)') check
      BACKSPACE 5
      IF( check .eq. ',' ) THEN
        READ (UNIT=5,FMT=8000,END=99,ERR=99) &
     &                input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
        WRITE (6,9000) input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
 8000 FORMAT (6x,l1,6x,l1,5x,l1,7x,i2,6x,i2,8x,l1)
      ELSE
        READ (UNIT=5,FMT=8001,END=99,ERR=99) &
     &                input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
        WRITE (6,9000) input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
 8001 FORMAT (6x,l1,6x,l1,5x,l1,7x,i3,6x,i2,8x,l1)
      END IF

!
      READ (UNIT=5,FMT=7000,END=99,ERR=99) name
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      input%comment = name
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      WRITE (6,9010) name
 7000 FORMAT (10a8)
!
      READ (UNIT=5,FMT=7020,END=99,ERR=99)&
     &     cell%latnam,sym%namgrp,sym%invs,sym%zrfs,sym%invs2,input%jspins,noco%l_noco,jij%l_J
      WRITE (6,9020)&
     &     cell%latnam,sym%namgrp,sym%invs,sym%zrfs,sym%invs2,input%jspins,noco%l_noco,jij%l_J
 7020 FORMAT (a3,1x,a4,6x,l1,6x,l1,7x,l1,8x,i1,8x,l1,5x,l1)
!
      IF ((cell%latnam.EQ.'squ').OR.(cell%latnam.EQ.'hex').OR.&
     &    (cell%latnam.EQ.'c-b').OR.(cell%latnam.EQ.'hx3').OR.&
     &    (cell%latnam.EQ.'fcc').OR.(cell%latnam.EQ.'bcc')) THEN
         READ (UNIT = 5,FMT =*,iostat = ierr) a1(1)
         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
            a1(1)      = evaluatefirst(line)
         ENDIF
         WRITE (6,9030) a1(1)
      ELSEIF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
         READ (UNIT = 5,FMT=*,iostat=ierr) a1(1),a2(2)
         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
            a1(1)      = evaluatefirst(line)
            a2(2)      = evaluatefirst(line)
         ENDIF
         WRITE (6,9030) a1(1),a2(2)
      ELSEIF (cell%latnam.EQ.'obl') THEN
         READ (UNIT = 5,FMT =*,iostat= ierr) a1(1),a1(2)
         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
            a1(1)      = evaluatefirst(line)
            a1(2)      = evaluatefirst(line)
         ENDIF
         READ (UNIT = 5,FMT =*,iostat= ierr) a2(1),a2(2)
         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
            a2(1)      = evaluatefirst(line)
            a2(2)      = evaluatefirst(line)
         ENDIF
         WRITE (6,9030) a1(1),a1(2)
         WRITE (6,9030) a2(1),a2(2)
      ELSEIF (cell%latnam.EQ.'any') THEN
          READ (UNIT=5,FMT=*,iostat= ierr) a1
          IF (ierr /= 0) THEN
             BACKSPACE(5)
             READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
             a1(1)       = evaluatefirst(line)
             a1(2)        = evaluatefirst(line)
             a1(3)        = evaluatefirst(line)
          ENDIF
          READ (UNIT=5,FMT=*,iostat= ierr) a2
          IF (ierr /= 0) THEN
             BACKSPACE(5)
             READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
             a2(1)       = evaluatefirst(line)
             a2(2)        = evaluatefirst(line)
             a2(3)        = evaluatefirst(line)
          ENDIF
          WRITE (6,9030) a1(1),a1(2),a1(3)
          WRITE (6,9030) a2(1),a2(2),a2(3)
      ELSE
          WRITE (6,*) 'rw_inp: cell%latnam ',cell%latnam,' unknown'
           CALL juDFT_error("Unkown lattice name",calledby="rw_inp")
      ENDIF
!
!
      IF (cell%latnam.EQ.'squ') THEN
         a2(2) = a1(1)
      END IF
!
!     Centered rectangular, special case for bcc(110)
!
      IF (cell%latnam.EQ.'c-b') THEN
         a = a1(1)
         hs2 = sqrt(2.)*0.5e0
         a1(1) = a*hs2
         a1(2) = -a*0.5e0
         a2(1) = a*hs2
         a2(2) = a*0.5e0
      END IF
!
!     Centered rectangular, general case
!     on input: a ---> half of long diagonal
!               b ---> half of short diagonal
!
      IF (cell%latnam.EQ.'c-r') THEN
         a1(2) = -a2(2)
         a2(1) =  a1(1)
      END IF
      IF (cell%latnam.EQ.'hex') THEN
         s3 = sqrt(3.)
         ah = a1(1)/2.
         a1(1) = ah*s3
         a1(2) = -ah
         a2(1) = a1(1)
         a2(2) = ah
      END IF
      IF (cell%latnam.EQ.'hx3') THEN
         s3 = sqrt(3.)
         ah = a1(1)/2.
         a1(1) = ah
         a1(2) = -ah*s3
         a2(1) = a1(1)
         a2(2) = -a1(2)
      END IF

      IF (sym%namgrp.EQ.'any ') THEN
        INQUIRE (file='sym.out',exist=l_sym)
        IF (.not.l_sym)&
     &       CALL juDFT_error(&
     &       "for namgrp ='any' please provide a sym.out -file !"&
     &       ,calledby ="rw_inp")
      ENDIF
      IF (cell%latnam.EQ.'any') THEN
!        CALL juDFT_error("please specify lattice type (squ,p-r,c-r,hex,hx3,obl)",calledby="rw_inp")
        READ (UNIT=5,FMT=*,iostat=ierr) a3(1),a3(2),a3(3),&
     &                                            vacuum%dvac,scale
        IF (ierr /= 0) THEN
           BACKSPACE(5)
           READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
           a3(1)      = evaluatefirst(line)
           a3(2)      = evaluatefirst(line)
           a3(3)      = evaluatefirst(line)
           vacuum%dvac       = evaluatefirst(line)
           scale      = evaluatefirst(line)
        ENDIF
        WRITE (6,9031) a3(1),a3(2),a3(3),vacuum%dvac,scale
      ELSE
         READ (UNIT = 5,FMT =*,iostat= ierr) vacuum%dvac,dtild,scale
         IF (ierr /= 0) THEN
            BACKSPACE(5)
            READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
            vacuum%dvac        = evaluatefirst(line)
            dtild       = evaluatefirst(line)
            scale        = evaluatefirst(line)
        ENDIF
        WRITE (6,9030) vacuum%dvac,dtild,scale
        a3(3) = dtild
      ENDIF
!
      READ (UNIT=5,FMT=7110,END=99,ERR=99) namex,relcor,aMix,omega
      namex = TRIM(ADJUSTL(namex))
 7110 FORMAT (a4,3x,a12,2f6.3)
      IF ((namex.EQ.'pw91').OR.(namex.EQ.'l91 ').OR.&
     &    (namex.EQ.'pbe') .OR.(namex.EQ.'rpbe').OR.&
     &    (namex.EQ.'Rpbe').OR.(namex.EQ.'wc')  .OR.&
     &    (namex.EQ.'pbe0').OR.(namex.EQ.'hse ').OR.&
     &    (namex.EQ.'lhse').OR.(namex.EQ.'vhse')) THEN                    ! some defaults
        xcpot%igrd=1 ; obsolete%lwb=.false. ; obsolete%ndvgrd=6; idsprs=0 ; obsolete%chng=-0.1e-11
      ENDIF
      ! set mixing and screening for variable HSE functional
      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
!
! look what comes in the next two lines
!
      READ (UNIT=5,FMT=7182,END=77,ERR=77) ch_test
      IF (ch_test.EQ.'igr') THEN                          ! GGA input
         BACKSPACE (5)
         READ (UNIT=5,FMT=7121,END=99,ERR=99)&
     &                   xcpot%igrd,obsolete%lwb,obsolete%ndvgrd,idsprs,obsolete%chng
         IF (idsprs.ne.0)&
     &        CALL juDFT_warn("idsprs no longer supported in rw_inp")
         WRITE (6,9121) xcpot%igrd,obsolete%lwb,obsolete%ndvgrd,idsprs,obsolete%chng
 7121    FORMAT (5x,i1,5x,l1,8x,i1,8x,i1,6x,d10.3)

         READ (UNIT=5,FMT=7182,END=77,ERR=77) ch_test
         IF (ch_test.EQ.'igg') THEN                      ! GGA 2nd line
           GOTO 76
         ELSEIF (ch_test.EQ.'&od') THEN                  ! continue with 1D
           GOTO 78
         ELSE
           oneD%odd%d1 = .false.
           GOTO 77
         ENDIF
      ELSEIF (ch_test.EQ.'&od') THEN                  ! continue with 1D
         GOTO 78
      ELSEIF ( ch_test .eq. 'gcu' ) then              ! HF
        BACKSPACE (5)
        READ (UNIT=5,FMT=7999,END=99,ERR=99) hybrid%gcutm1,hybrid%tolerance1,&
     &     hybrid%ewaldlambda,hybrid%lexp,hybrid%bands1
        WRITE (6,9999) hybrid%gcutm1,hybrid%tolerance1,hybrid%ewaldlambda,hybrid%lexp,hybrid%bands1
 7999   FORMAT (6x,f8.5,6x,f10.8,8x,i2,6x,i2,7x,i4)
 9999   FORMAT ('gcutm=',f8.5,',mtol=',f10.8,',lambda=',i2,&
     &          ',lexp=',i2,',bands=',i4)
         oneD%odd%d1 = .false.
         goto 76
      ELSE
         GOTO 77
      ENDIF
!-odim
      READ (UNIT=5,FMT=7182,END=99,ERR=99) ch_test
 7182 FORMAT (a3)
   78 IF (ch_test.EQ.'&od') THEN
        BACKSPACE (5)
        READ (5,odim)
        oneD%odd%d1 = d1 ; oneD%odd%mb = vM ; oneD%odd%M = MM ; oneD%odd%m_cyl = m_cyl
        oneD%odd%chi = chi ; oneD%odd%rot = rot
        oneD%odd%invs = invs1 ; oneD%odd%zrfs = zrfs1
        WRITE (6,8182) d1,MM,vM,m_cyl,chi,rot,invs1,zrfs1
      END IF
!+odim
      GOTO 76
   77 BACKSPACE (5)                                ! continue with atoms
   76 IF (ch_test /= '&od') THEN
        WRITE (6,*) '   '
        oneD%odd%d1 = .false.
        oneD%odd%M = 1 ; oneD%odd%mb = 1 ; oneD%odd%m_cyl = 1
        oneD%odd%chi = 1 ; oneD%odd%rot = 1
        oneD%odd%invs = .FALSE. ; oneD%odd%zrfs = .FALSE.
      END IF
      READ (UNIT=5,FMT=*,END=99,ERR=99) atoms%ntype
      WRITE (6,9050) atoms%ntype
!
      na = 0
      READ (UNIT=5,FMT=7110,END=99,ERR=99)
      WRITE (6,9060)
      DO n=1,atoms%ntype
!
         READ (UNIT=5,FMT=7140,END=99,ERR=99) noel(n),atoms%nz(n),&
     &                      atoms%ncst(n),atoms%lmax(n),atoms%jri(n),atoms%rmt(n),atoms%dx(n)
         WRITE (6,9070) noel(n),atoms%nz(n),atoms%ncst(n),atoms%lmax(n),atoms%jri(n),&
     &                      atoms%rmt(n),atoms%dx(n)
 7140    FORMAT (a3,i3,3i5,2f10.6)
!
!+lda+u
         READ (UNIT=5,FMT=7180,END=199,ERR=199) ch_test
 7180    FORMAT (a3)
         IF (ch_test.EQ.'&ld') THEN
           l=0 ; u=0.0 ; j=0.0 ; l_amf = .false.
           BACKSPACE (5)
           READ (5,ldaU)
           atoms%lda_u(n)%l = l ; atoms%lda_u(n)%u = u ; atoms%lda_u(n)%j = j
           atoms%lda_u(n)%l_amf= l_amf
           WRITE (6,8180) l,u,j,l_amf
         ELSE
            WRITE (6,*) '   '
            atoms%lda_u(n)%l = -1
         ENDIF
 199     CONTINUE
!-lda+u
!
!---> read extra info for local orbitals, and l_geo. if l_geo=T
!---> calculate force on this atom.
!---> p.kurz 97-06-05
!
!     add parameters lcutm and select for HF and hybrid functionals
        IF ( namex=='hf  ' .OR. namex=='pbe0' .OR. namex=='exx '&
     &       .OR. namex=='hse ' .OR. namex=='vhse' ) THEN
          l_hyb = .TRUE.
          READ (UNIT=5,FMT=7160,END=99,ERR=99) atoms%neq(n),&
     &                  atoms%l_geo(n),hybrid%lcutm1(n),hybrid%select1(1,n),hybrid%select1(2,n),&
     &                  hybrid%select1(3,n),hybrid%select1(4,n),atoms%nlo(n),&
     &                  (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
 7160     FORMAT (i2,8x,l1,7x,i2,8x,i2,1x,i2,1x,i2,1x,i2,5x,i2,5x,60i3)
          WRITE (6,9090) atoms%neq(n),atoms%l_geo(n),hybrid%lcutm1(n),hybrid%select1(1,n),&
     &       hybrid%select1(2,n),hybrid%select1(3,n),hybrid%select1(4,n),atoms%nlo(n),&
     &       (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
        ELSE
          READ (UNIT=5,FMT=7161,END=99,ERR=99) atoms%neq(n),&
     &                    atoms%l_geo(n),atoms%nlo(n),(atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
 7161     FORMAT (i2,8x,l1,5x,i2,5x,60i3)
          WRITE (6,9091) atoms%neq(n),atoms%l_geo(n),atoms%nlo(n),&
     &                                    (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
        END IF 
!
         DO ieq=1,atoms%neq(n)
            na = na + 1
            READ (UNIT = 5,FMT = 7170,iostat = ierr)&
     &                      (atoms%taual(i,na),i=1,3),scpos
            IF (ierr.NE.0) THEN
               BACKSPACE(5)
               !<-- read positions with new format
               READ (UNIT = 5,FMT ="(a)",END = 99,ERR = 99) line
               atoms%taual(1,na) = evaluatefirst(line)
               atoms%taual(2,na) = evaluatefirst(line)
               atoms%taual(3,na) = evaluatefirst(line)
               scpos = evaluatefirst(line)
               IF (scpos == 0.0)  scpos          = 1.0
               !>
            ENDIF
            WRITE (6,9100) (atoms%taual(i,na),i=1,3),scpos
 7170       FORMAT (4f10.6)
            IF (scpos.EQ.0.) scpos = 1.
            DO i = 1,2
               atoms%taual(i,na) = atoms%taual(i,na)/scpos
            ENDDO
            IF (.not.input%film) atoms%taual(3,na) = atoms%taual(3,na)/scpos
!+odim
! in 1D case all the coordinates are given cartesian'ly
            IF (oneD%odd%d1) THEN
               atoms%taual(1,na) = atoms%taual(1,na)/a1(1)
               atoms%taual(2,na) = atoms%taual(2,na)/a2(2)
            END IF
!-odim
         ENDDO
         READ (5,*)
         WRITE (6,9060)
      ENDDO
!
      READ (UNIT=5,FMT=7210,END=99,ERR=99) stars%gmax,xcpot%gmaxxc
      WRITE (6,9110) stars%gmax,xcpot%gmaxxc
 7210 FORMAT (2f10.6)
!
      INQUIRE(file='fl7para',exist=ldum)  ! fl7para must not exist for input%gw=2
      IF (input%gw.eq.-1.and.ldum) THEN         ! in the first run of rw_inp
        ldum = .true.                     ! (then, input%gw=-1 at this point).
      ELSE                                !
        ldum = .false.                    !
      ENDIF                               !
      input%gw = 0
      READ (UNIT=5,FMT=7220,END=99,ERR=7215)&
     &                                       input%vchk,input%cdinf,obsolete%pot8,input%gw,input%gw_neigd
 7215 IF(input%strho) input%gw=0
      IF(input%gw.eq.2 .OR. l_hyb) THEN
         IF(ldum)  CALL juDFT_error&
     &        ("Remove fl7para before run with gw = 2!",calledby&
     &        ="rw_inp")
         IF(input%gw_neigd==0)  CALL juDFT_error("No numbands-value given."&
     &        ,calledby ="rw_inp")
         IF(.not.obsolete%pot8)  CALL juDFT_error("pot8 must be set if gw = 2!"&
     &        ,calledby ="rw_inp")
      ELSE
        INQUIRE(file='QGpsi',exist=ldum)
        IF(ldum)           CALL juDFT_error&
     &       ("QGpsi exists but gw /= 2 in inp.",calledby ="rw_inp")
      ENDIF
      IF(input%gw.eq.3) THEN
        IF(.not.obsolete%pot8) CALL juDFT_error("pot8 must be set if gw = 3!"&
     &        ,calledby ="rw_inp")
      END IF

      BACKSPACE(5)                                         ! Make sure that input%vchk,input%cdinf,obsolete%pot8 are all given.
      READ (UNIT=5,FMT=7220,END=99,ERR=99) input%vchk,input%cdinf,obsolete%pot8 !
      WRITE (6,9120) input%vchk,input%cdinf,obsolete%pot8,input%gw,input%gw_neigd
 7220 FORMAT (5x,l1,1x,6x,l1,1x,5x,l1,1x,3x,i1,1x,9x,i4)
!
      DO i=1,100 ; line(i:i)=' ' ; ENDDO
      READ (UNIT=5,fmt='(A)',END=99,ERR=99) line
      obsolete%eig66(2)= ( line(38:44)=='soc66=T' ).or.( line(38:44)=='soc66=t' )
      BACKSPACE (UNIT=5)
      READ (UNIT=5,FMT=6000,END=99,ERR=99)&
     &                obsolete%lpr,obsolete%form66,input%l_f,input%eonly,obsolete%eig66(1)
      WRITE (6,9130) obsolete%lpr,obsolete%form66,input%l_f,input%eonly,obsolete%eig66(1),obsolete%eig66(2)
 6000 FORMAT (4x,i1,8x,l1,5x,l1,7x,l1,7x,l1)
!
!+roa
      WRITE (chntype,'(i4)') 2*atoms%ntype
      chform = '('//chntype//'i3 )'
      READ (UNIT=5,FMT=chform,END=99,ERR=99) &
     &                (atoms%lnonsph(n),n=1,atoms%ntype),(hybrid%lcutwf(n),n=1,atoms%ntype)
      WRITE (6,FMT=chform) (atoms%lnonsph(n),n=1,atoms%ntype),(hybrid%lcutwf(n),n=1,atoms%ntype)
 6010 FORMAT (25i3)
!
513 514 515
      READ (UNIT=5,FMT=6010,END=99,ERR=99) nw,obsolete%lepr
      IF (nw.ne.1) CALL juDFT_error("Multiple window calculations not supported")
      WRITE (6,9140) nw,obsolete%lepr
516 517
!
      zc=0.0
518 519 520 521 522 523 524
      READ (UNIT=5,FMT=*,END=99,ERR=99)
         !WRITE (6,'(a8,i2)') 'Window #',nw
!
      READ (UNIT=5,FMT=6040,END=99,ERR=99) input%ellow,input%elup,input%zelec
      WRITE (6,9150) input%ellow,input%elup,input%zelec
6040  FORMAT (4f10.5)
      zc = zc + input%zelec
525
!
526 527 528
      READ (UNIT=5,FMT='(f10.5)',END=99,ERR=99) input%rkmax
      WRITE (6,FMT='(f10.5,1x,A)') input%rkmax, '=kmax'
     
529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910
      READ (UNIT=5,FMT=8010,END=99,ERR=99) input%gauss,input%delgau,input%tria
      WRITE (6,9160) input%gauss,input%delgau,input%tria
 8010 FORMAT (6x,l1,f10.5,5x,l1)
!
      input%tkb=input%delgau
!
      READ(5,fmt='(27x,l1)',END=99,ERR=99) noco%l_soc
      DO i=1,100 ; line(i:i)=' ' ; ENDDO
      BACKSPACE(5)
      READ(5,fmt='(A)',END=99,ERR=99) line
      BACKSPACE(5)
      IF (line(9:10)=='pi') THEN
        READ(5,fmt='(f8.4)') noco%theta
        noco%theta= noco%theta*4.*ATAN(1.)
      ELSE
        READ(5,fmt='(f10.6)',END=99,ERR=99) noco%theta
      ENDIF
      BACKSPACE(5)
      IF (line(19:20)=='pi') THEN
        READ(5,fmt='(10x,f8.4)',END=99,ERR=99) noco%phi
        noco%phi= noco%phi*4.*ATAN(1.)
      ELSE
        READ(5,fmt='(10x,f10.6)',END=99,ERR=99) noco%phi
      ENDIF
      IF ( line(30:34)=='spav=' ) THEN
        BACKSPACE(5)
        READ(5,fmt='(34x,l1)',END=99,ERR=99) noco%soc_opt(atoms%ntype+2)
      ELSE
        noco%soc_opt(atoms%ntype+2)= .false.
      ENDIF
      IF ( line(37:40)=='off=' ) THEN
        BACKSPACE(5)
        chform= '(40x,l1,1x,'//chntype//'a1)'
        READ(5,fmt=chform,END=99,ERR=99)&
     &   noco%soc_opt(atoms%ntype+1),(helpchar(i),i=1,atoms%ntype)
        DO i= 1,atoms%ntype
          noco%soc_opt(i)= (helpchar(i)=='1')
        ENDDO
      ELSE
        DO i= 1,atoms%ntype+1
          noco%soc_opt(i)= .false.
        ENDDO
      ENDIF
      IF (noco%soc_opt(atoms%ntype+1)) THEN
        DO i= 1,atoms%ntype
          IF (noco%soc_opt(i)) THEN
            helpchar(i)= '1'
          ELSE
            helpchar(i)= '0'
          ENDIF
        ENDDO
        chform= '(2f10.6,a7,l1,a6,l1,a5,l1,a1,'//chntype//'a1)'
        WRITE(6,fmt=chform)&
     &   noco%theta,noco%phi,',l_soc=',noco%l_soc,',spav=',noco%soc_opt(atoms%ntype+2),&
     &   ',off=',noco%soc_opt(atoms%ntype+1),',',(helpchar(i),i=1,atoms%ntype)
      ELSE
        WRITE(6,fmt='(2f10.6,a7,l1,a6,l1,a5,l1)')&
     &   noco%theta,noco%phi,',l_soc=',noco%l_soc,',spav=',noco%soc_opt(atoms%ntype+2),&
     &   ',off=',noco%soc_opt(atoms%ntype+1)
      ENDIF
!
      obsolete%l_u2f=.false.
      obsolete%l_f2u=.false.
      READ (UNIT=5,FMT=8050,END=99,ERR=99)&
     &                 input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel,obsolete%l_u2f,obsolete%l_f2u
      BACKSPACE(5)
      READ (UNIT=5,fmt='(A)') line
      input%l_bmt= ( line(52:56)=='bmt=T' ).or.( line(52:56)=='bmt=t' )
      WRITE (6,9170)  input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel,obsolete%l_u2f,obsolete%l_f2u,input%l_bmt
 8050 FORMAT (6x,l1,7x,l1,7x,l1,6x,l1,7x,i1,5x,l1,5x,l1)
      
      ! check if itmax consists of 2 or 3 digits
      READ(unit=5,FMT='(8x,a)') check
      BACKSPACE 5

      IF( check .eq. ',' ) THEN
        READ (UNIT=5,FMT=8060,END=99,ERR=99) &
     &                 input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
        WRITE (6,9180)  input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
 8060   FORMAT (6x,i2,9x,i3,6x,i2,7x,f6.2,7x,f6.2)
      ELSE
        READ (UNIT=5,FMT=8061,END=99,ERR=99) &
     &                 input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
        WRITE (6,9180)  input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
 8061   FORMAT (6x,i3,9x,i3,6x,i2,7x,f6.2,7x,f6.2)
      END IF
      
      

      chform = '(5x,l1,'//chntype//'f6.2)'
!      chform = '(5x,l1,23f6.2)'
      READ (UNIT=5,FMT=chform,END=99,ERR=99)&
     &                                   input%swsp, (atoms%bmu(i),i=1,atoms%ntype)
      chform = '(6x,l1,'//chntype//'i3 )'
!      chform = '(6x,l1,23i3 )'
      READ (UNIT=5,FMT=chform,END=99,ERR=99)&
     &                                   input%lflip, (atoms%nflip(i),i=1,atoms%ntype)
!-
      chform = '("swsp=",l1,'//chntype//'f6.2)'
!      chform = '("swsp=",l1,23f6.2)'
      WRITE (6,FMT=chform) input%swsp, (atoms%bmu(i),i=1,atoms%ntype)
      chform = '("lflip=",l1,'//chntype//'i3 )'
!      chform = '("lflip=",l1,23i3 )'
      WRITE (6,FMT=chform) input%lflip, (atoms%nflip(i),i=1,atoms%ntype)
!-roa
!+stm
      READ (UNIT=5,FMT=8075,END=99,ERR=99)&
     &      banddos%vacdos,vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,&
     &      vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf
      WRITE (6,9210) banddos%vacdos,vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,&
     &      vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf
 8075 FORMAT (7x,l1,8x,i2,7x,l1,6x,l1,8x,i2,4(4x,f5.2),6x,i1,8x,f10.6)
!-stm
      IF (banddos%vacdos) THEN
        IF (input%integ) THEN
          READ (UNIT=5,FMT=8076,END=99,ERR=99)&
     &                    ((vacuum%izlay(i,k),k=1,2),i=1,vacuum%layers)
          WRITE (6,9220) ((vacuum%izlay(i,k),k=1,2),i=1,vacuum%layers)
 8076     FORMAT (10(2(i3,1x),1x))
        ELSE
          READ (UNIT=5,FMT=8077,END=99,ERR=99)&
     &                    (vacuum%izlay(i,1),i=1,vacuum%layers)
          WRITE (6,9230) (vacuum%izlay(i,1),i=1,vacuum%layers)
 8077     FORMAT (20(i3,1x))
        END IF
      ELSE
        READ (UNIT=5,FMT=*,END=99,ERR=99)
        WRITE (6,fmt='(1x)')
      END IF
!
      band = .false.
      READ (UNIT=5,FMT=8050,END=992,ERR=992) sliceplot%iplot,input%score,sliceplot%plpot,band
      WRITE (6,9240) sliceplot%iplot,input%score,sliceplot%plpot,band
      IF (band) THEN
        banddos%dos=.true. ; banddos%ndir = -4
      ENDIF
      GOTO 993
 992  BACKSPACE(5)
      READ (UNIT=5,FMT=8050,END=99,ERR=99) sliceplot%iplot,input%score,sliceplot%plpot
      WRITE (6,9240) sliceplot%iplot,input%score,sliceplot%plpot,band
!
 993  READ (UNIT=5,FMT='(i3,2f10.6,6x,i3,8x,l1)',END=99,ERR=99)&
     &                sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
      WRITE (6,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
!
      READ (UNIT=5,FMT=8090,END=99,ERR=99)&
     &                input%xa,input%thetad,input%epsdisp,input%epsforce
      WRITE (6,9260) input%xa,input%thetad,input%epsdisp,input%epsforce
 8090 FORMAT (3x,f10.5,8x,f10.5,9x,f10.5,10x,f10.5)
!

!+/-odim YM : changed to '70' in the format, sometimes caused probl.
      chform = '(6x,'//chntype//'(3i1,1x))'
      READ (UNIT=5,FMT=chform,END=99,ERR=99)&
     &      ((atoms%relax(i,k),i=1,3),k=1,atoms%ntype)
      chform = '("relax ",'//chntype//'(3i1,1x))'
      WRITE (6,FMT=chform) ((atoms%relax(i,k),i=1,3),k=1,atoms%ntype)

! read dos_params! These will be set automatically if not present!
      banddos%e1_dos=0.0
      banddos%e2_dos=-1.0
      banddos%sig_dos=1e-4
      READ (UNIT=5,FMT='(9x,f10.5,10x,f10.5,9x,f10.5)',&
     &     END=98,ERR=98) banddos%e2_dos,banddos%e1_dos,banddos%sig_dos
      
 
! added for exact-exchange or hybrid functional calculations:
! read in the number of k-points and nx,ny and nz given in the last line
! of the input file,
! we demand that the values given there are consistent with the kpts-file

      IF(namex=='hf  ' .OR. namex=='pbe0' .OR. namex=='exx ' &
     &  .OR. namex=='hse ' .OR. namex=='vhse' .OR.&
     & ( banddos%dos .AND. banddos%ndir == -3 ) ) THEN
        READ (UNIT=5,FMT='(5x,i5,4x,i2,4x,i2,4x,i2)',&
     &       END=98,ERR=98) idum,kpts%nkpt3(1),kpts%nkpt3(2),kpts%nkpt3(3) 
      
        IF( kpts%nkpt3(1)*kpts%nkpt3(2)*kpts%nkpt3(3) .ne. idum )&
     &    STOP 'rw_inp: error k-point set'
      END IF

! for a exx calcuation a second mixed basis set is needed to
! represent the response function, its parameters are read in here

      IF(namex=='exx ') THEN
        READ (UNIT=5,FMT='(7x,f8.5,7x,f10.8,7x,i3)',&
     &       END=98,ERR=98) hybrid%gcutm2,hybrid%tolerance2,hybrid%bands2

        DO i=1,atoms%ntype
          READ (UNIT=5,FMT='(7x,i2,9x,i2,1x,i2,1x,i2,1x,i2)',&
     &       END=98,ERR=98) hybrid%lcutm2(i),hybrid%select2(1,i),hybrid%select2(2,i),&
     &                  hybrid%select2(3,i),hybrid%select2(4,i)
        END DO
        
        ALLOCATE( hybrid%l_exxc(maxval(atoms%ncst),atoms%ntype) )
        DO i=1,atoms%ntype
          READ(UNIT=5,FMT='(60(2x,l1))',END=98,ERR=98) &
     &        (hybrid%l_exxc(k,i),k=1,atoms%ncst(i))
        END DO
      END IF

 98   CONTINUE
      WRITE (6,'(a,f10.5,a,f10.5,a,f10.5)')&
     &     'emin_dos=',banddos%e2_dos,',emax_dos=',banddos%e1_dos,',sig_dos=',banddos%sig_dos
      CLOSE (5)




!---------------------------------------------------------------------
      ELSEIF ((ch_rw.eq.'W').OR.(ch_rw.eq.'w'))  THEN
!---------------------------------------------------------------------

      IF (ch_rw.eq.'W') THEN
      OPEN (5,file='inp_new',form='formatted',status='unknown')
      REWIND (5)
      ELSE
      OPEN(5,file='inp',form='formatted',status='unknown')
      ENDIF

      IF (namex.EQ.'hf  ' .OR. namex .EQ. 'exx ' .OR. namex .EQ. 'hse '&
     &  .OR. namex.EQ.'vhse' )&
     &  l_hyb = .true.
      WRITE (5,9000) input%strho,input%film,banddos%dos,input%isec1,banddos%ndir,input%secvar
 9000 FORMAT ('strho=',l1,',film=',l1,',dos=',l1,',isec1=',i3,&
     &        ',ndir=',i2,',secvar=',l1)
      WRITE (5,9010) name
 9010 FORMAT (10a8)
      WRITE(5,9020) cell%latnam,sym%namgrp,sym%invs,sym%zrfs,sym%invs2,input%jspins,noco%l_noco,jij%l_J
 9020 FORMAT (a3,1x,a4,',invs=',l1,',zrfs=',l1,',invs2=',l1,&
     &       ',jspins=',i1,',l_noco=',l1,',l_J=',l1)
!
      IF (cell%latnam.EQ.'c-b') THEN
         a1(1) = sqrt(2.)* a1(1)
      END IF
      IF (cell%latnam.EQ.'hex') THEN
         s3 = sqrt(3.)
         a1(1) = 2*a1(1)/sqrt(3.)
      END IF
      IF (cell%latnam.EQ.'hx3') THEN
         a1(1) = 2*a1(1)
      END IF
!
      IF ((cell%latnam.EQ.'squ').OR.(cell%latnam.EQ.'hex').OR.&
     &    (cell%latnam.EQ.'c-b').OR.(cell%latnam.EQ.'hx3')) THEN
          WRITE (5,9030) a1(1)
      ELSEIF ((cell%latnam.EQ.'c-r').OR.(cell%latnam.EQ.'p-r')) THEN
          WRITE (5,9030) a1(1),a2(2)
      ELSEIF (cell%latnam.EQ.'obl') THEN
          WRITE (5,9030) a1(1),a1(2)
          WRITE (5,9030) a2(1),a2(2)
      ELSEIF (cell%latnam.EQ.'any') THEN
          WRITE (5,9030) a1(1),a1(2),a1(3)
          WRITE (5,9030) a2(1),a2(2),a2(3)
      ELSE
          WRITE (6,*) 'rw_inp: cell%latnam ',cell%latnam,' unknown'
           CALL juDFT_error("Invalid lattice name",calledby="rw_inp")
      ENDIF
!
      IF (cell%latnam.EQ.'any') THEN
        WRITE (5,9031)  a3(1),a3(2),a3(3),vacuum%dvac,scale
        dtild = a3(3)
      ELSE
        WRITE (5,9030) vacuum%dvac,dtild,scale
        a3(3) = scale * dtild
      ENDIF
 9030 FORMAT (3f15.8)
 9031 FORMAT (5f15.8)
      IF (namex.EQ.'vhse') THEN
        WRITE (5,9041) namex,relcor,0.25,0.11
      ELSE
        WRITE (5,9040) namex,relcor
      ENDIF
 9040 FORMAT (a4,3x,a12)
 9041 FORMAT (a4,3x,a12,2f6.3)
      IF ((namex.EQ.'pw91').OR.(namex.EQ.'l91').OR.&
     &    (namex.eq.'pbe').OR.(namex.eq.'rpbe').OR.&
   &    (namex.EQ.'Rpbe').OR.(namex.eq.'wc') ) THEN
        WRITE (5,FMT=9121) xcpot%igrd,obsolete%lwb,obsolete%ndvgrd,0,obsolete%chng
 9121    FORMAT ('igrd=',i1,',lwb=',l1,',ndvgrd=',i1,',idsprs=',i1,&
     &           ',chng=',d10.3)
      ENDIF
      IF( namex.EQ.'hf  ' .OR. namex .EQ. 'exx ' .OR. namex .EQ. 'hse '&
     &    .OR. namex.EQ.'vhse' ) THEN
        WRITE (5,9999) hybrid%gcutm1,hybrid%tolerance1,hybrid%ewaldlambda,hybrid%lexp,hybrid%bands1
        l_hyb = .true.
      END IF


!-odim
      IF (oneD%odd%d1) THEN
        WRITE (5,8182) oneD%odd%d1,oneD%odd%M,oneD%odd%mb,&
     &                      oneD%odd%m_cyl,oneD%odd%chi,oneD%odd%rot,oneD%odd%invs,oneD%odd%zrfs
 8182   FORMAT ('&odim d1=',l1,',MM=',i3,',vM=',i3,&
     &          ',m_cyl=',i3,',chi=',i3,',rot=',i3,&
     &          ',invs1=',l1,',zrfs1=',l1,'/')
      ELSE
        WRITE (5,*) '   '
      END IF
!+odim
      WRITE (5,9050) atoms%ntype
 9050 FORMAT (i3)
      na = 0
      WRITE (5,9060)
 9060 FORMAT ('**********************************')
      DO n=1,atoms%ntype
         WRITE (5,9070) noel(n),atoms%nz(n),atoms%ncst(n),atoms%lmax(n),atoms%jri(n),&
     &                       atoms%rmt(n),atoms%dx(n)
 9070    FORMAT (a3,i3,3i5,2f10.6)
!+lda_u
         IF (atoms%lda_u(n)%l.GE.0) THEN
           WRITE (5,8180) atoms%lda_u(n)%l,atoms%lda_u(n)%u,atoms%lda_u(n)%j,&
     &                                               atoms%lda_u(n)%l_amf
 8180      FORMAT ('&ldaU l=',i1,',u=',f4.2,',j=',f4.2,',l_amf=',l1,'/')
         ELSE
            WRITE (5,*) '   '
         ENDIF
!-lda_u
        IF ( l_hyb ) THEN
          WRITE (5,9090) atoms%neq(n),atoms%l_geo(n),hybrid%lcutm1(n),hybrid%select1(1,n),&
     &          hybrid%select1(2,n),hybrid%select1(3,n),hybrid%select1(4,n),atoms%nlo(n),&
     &          (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
 9090     FORMAT ( i2,',force =',l1,',lcutm=',i2,',select=',&
     &        i2,',',i2,';',i2,',',i2,',nlo=',i2,',llo=',60i3 )
        ELSE
          WRITE (5,9091) atoms%neq(n),atoms%l_geo(n),atoms%nlo(n),&
     &          (atoms%llo(ilo,n),ilo=1,atoms%nlo(n))
 9091     FORMAT (i2,',force =',l1,',nlo=',i2,',llo=',60i3)
        END IF
         DO ieq=1,atoms%neq(n)
            na = na + 1
            DO i = 2,9
              rest = ABS(i*atoms%taual(1,na) - NINT(i*atoms%taual(1,na)) )&
     &             + ABS(i*atoms%taual(2,na) - NINT(i*atoms%taual(2,na)) )
              IF (.not.input%film) THEN
                rest = rest + ABS(i*atoms%taual(3,na) - NINT(i*atoms%taual(3,na)) )
              END IF
              IF (rest.LT.(i*0.000001)) EXIT
            ENDDO
            scpos = 1.0
            IF (i.LT.10) scpos = real(i)  ! common factor found (x,y)
!            IF (.not.film) THEN           ! now check z-coordinate
!              DO i = 2,9
!                rest = ABS(i*scpos*taual(3,na) -
!     +                NINT(i*scpos*taual(3,na)) )
!                IF (rest.LT.(i*scpos*0.000001)) THEN
!                  scpos = i*scpos
!                  EXIT
!                ENDIF
!              ENDDO
!            ENDIF
            DO i = 1,2
               atoms%taual(i,na) = atoms%taual(i,na)*scpos
            ENDDO
            IF (.not.input%film) atoms%taual(3,na) = atoms%taual(3,na)*scpos
            IF (input%film) atoms%taual(3,na) = a3(3)*atoms%taual(3,na)/scale
!+odim in 1D case all the coordinates are given in cartesian YM
            IF (oneD%odd%d1) THEN
               atoms%taual(1,na) = atoms%taual(1,na)*a1(1)
               atoms%taual(2,na) = atoms%taual(2,na)*a2(2)
            END IF
!-odim
            WRITE (5,9100) (atoms%taual(i,na),i=1,3),scpos
 9100       FORMAT (4f10.6)
         ENDDO
         WRITE (5,9060)
      ENDDO
      IF ((xcpot%gmaxxc.LE.0).OR.(xcpot%gmaxxc.GT.stars%gmax)) xcpot%gmaxxc=stars%gmax
      WRITE (5,9110) stars%gmax,xcpot%gmaxxc
 9110 FORMAT (2f10.6)
      WRITE (5,9120) input%vchk,input%cdinf,obsolete%pot8,input%gw,input%gw_neigd
 9120 FORMAT ('vchk=',l1,',cdinf=',l1,',pot8=',l1,',gw=',i1,&
     &        ',numbands=',i4)
      WRITE (5,9130) obsolete%lpr,obsolete%form66,input%l_f,input%eonly,obsolete%eig66(1),obsolete%eig66(2)
 9130 FORMAT ('lpr=',i1,',form66=',l1,',l_f=',l1,',eonly=',l1,&
     &        ',eig66=',l1,',soc66=',l1)
      IF ( l_hyb ) THEN
        WRITE (chntype,'(i3)') 2*atoms%ntype
        chform = '('//chntype//'i3 )'
        WRITE (5,FMT=chform) &
     &        (atoms%lnonsph(n),n=1,atoms%ntype),(hybrid%lcutwf(n),n=1,atoms%ntype)
      ELSE
911 912 913
         WRITE (chntype,'(i3)') atoms%ntype
         chform = '('//chntype//'i3 )'
         WRITE (5,FMT=chform) (atoms%lnonsph(n),n=1,atoms%ntype)
914 915
      END IF
 9140 FORMAT (25i3)
916
      WRITE (5,9140) 1,obsolete%lepr
917 918

      WRITE (5,'(a)') 'ellow, elup, valence electrons:'
919 920 921 922
      
      WRITE (5,9150) input%ellow,input%elup,input%zelec
9150  FORMAT (4f10.5)
      WRITE (5,fmt='(f10.5,1x,A)') input%rkmax, '=kmax'
923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999
      WRITE (5,9160) input%gauss,input%delgau,input%tria
 9160 FORMAT ('gauss=',l1,f10.5,'tria=',l1)
      IF (noco%soc_opt(atoms%ntype+1)) THEN
        DO i= 1,atoms%ntype
          IF (noco%soc_opt(i)) THEN
            helpchar(i)= '1'
          ELSE
            helpchar(i)= '0'
          ENDIF
        ENDDO
        chform= '(2f10.6,a7,l1,a6,l1,a5,l1,a1,'//chntype//'a1)'
        WRITE(5,fmt=chform)&
     &   noco%theta,noco%phi,',l_soc=',noco%l_soc,',spav=',noco%soc_opt(atoms%ntype+2),&
     &   ',off=',noco%soc_opt(atoms%ntype+1),',',(helpchar(i),i=1,atoms%ntype)
      ELSE
        WRITE(5,fmt='(2f10.6,a7,l1,a6,l1,a5,l1)')&
     &   noco%theta,noco%phi,',l_soc=',noco%l_soc,',spav=',noco%soc_opt(atoms%ntype+2),&
     &   ',off=',noco%soc_opt(atoms%ntype+1)
      ENDIF
      WRITE (5,9170) input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel,obsolete%l_u2f,obsolete%l_f2u,input%l_bmt
 9170 FORMAT ('frcor=',l1,',slice=',l1,',ctail=',l1,',disp=',&
     &        l1,',kcrel=',i1,',u2f=',l1,',f2u=',l1,',bmt=',l1)
      WRITE (5,9180) input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
 9180 FORMAT ('itmax=',i3,',maxiter=',i3,',imix=',i2,',alpha=',&
     &        f6.2,',spinf=',f6.2)
!+roa
      WRITE (chntype,'(i3)') atoms%ntype
      chform = '("swsp=",l1,'//chntype//'f6.2)'
      WRITE (5,FMT=chform) input%swsp, (atoms%bmu(i),i=1,atoms%ntype)
      chform = '("lflip=",l1,'//chntype//'i3 )'
      WRITE (5,FMT=chform) input%lflip, (atoms%nflip(i),i=1,atoms%ntype)
!-roa
!+stm
      WRITE (5,9210) banddos%vacdos,vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,&
     &      vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf
 9210 FORMAT ('vacdos=',l1,',layers=',i2,',integ=',l1,',star=',l1,&
     & ',nstars=',i2,4(4x,f5.2),',nstm=',i1,',tworkf=',f10.6)
!-stm
      IF (banddos%vacdos) THEN
        IF (input%integ) THEN
          WRITE (5,9220) ((vacuum%izlay(i,k),k=1,2),i=1,vacuum%layers)
 9220     FORMAT (10(2(i3,1x),1x))
        ELSE
          WRITE (5,9230) (vacuum%izlay(i,1),i=1,vacuum%layers)
 9230     FORMAT (20(i3,1x))
        END IF
      ELSE
        WRITE (5,*)
      END IF
      band = .false.
      WRITE (5,9240) sliceplot%iplot,input%score,sliceplot%plpot,band
 9240 FORMAT ('iplot=',l1,',score=',l1,',plpot=',l1,',band=',l1)
      WRITE (5,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
 9250 FORMAT (i3,2f10.6,',nnne=',i3,',pallst=',l1)
      WRITE (5,9260) input%xa,input%thetad,input%epsdisp,input%epsforce
 9260 FORMAT ('xa=',f10.5,',thetad=',f10.5,',epsdisp=',f10.5,&
     &        ',epsforce=',f10.5)
!+/-gb
      chform = '("relax ",'//chntype//'(3i1,1x))'
      WRITE (5,FMT=chform) ((atoms%relax(i,k),i=1,3),k=1,atoms%ntype)
      WRITE (5,'(a,f10.5,a,f10.5,a,f10.5)')&
     &     'emin_dos=',banddos%e2_dos,',emax_dos=',banddos%e1_dos,',sig_dos=',banddos%sig_dos

      IF (ch_rw.eq.'W') CLOSE (5)
      ELSE
        WRITE (6,*) 'specify either W to write or R to read!'
      ENDIF

      RETURN

      !Error handling only here
  99  WRITE (6,*) 'Error reading inp-file'
      CLOSE (6)
      CALL juDFT_error("error reading inp-file",calledby="rw_inp")

      END SUBROUTINE rw_inp
      END MODULE m_rwinp