Merge branch 'develop' of fleur-git:fleur into develop

LICENSE

+The MIT License (MIT)
+Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), 
+to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, 
+sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS 
+IN THE SOFTWARE.

dos/evaldos.f90

@@ -256,6 +256,7 @@
              write(*,*) as,sym%nop2,l_tria
 !             l_tria=.true.
            ELSE
+             IF (input%l_inpXML) GOTO 66
              OPEN (41,file='kpts',FORM='formatted',STATUS='old')
              DO i = 1, kpts%nkpt+1
                 READ (41,*,END=66,ERR=66)

global/types.F90

@@ -587,6 +587,7 @@
         REAL :: elup
         REAL :: rkmax
         REAL :: zelec
+        CHARACTER(LEN=8) :: comment(10)
         TYPE(t_efield)::efield
      END TYPE
 
@@ -612,8 +613,6 @@
      END TYPE
 
      TYPE t_obsolete
-        INTEGER:: nwdd
-        INTEGER:: nwd
         INTEGER:: lpr
         INTEGER:: lepr
         LOGICAL:: form66

init/dimen7.F90

@@ -88,13 +88,12 @@
 !
       INQUIRE (file='inp',exist=l_inpexist)
       IF (.not.l_inpexist) THEN
-         CALL juDFT_error("no inp- or input-file found!",calledby&
-     &        ="dimen7")
+         CALL juDFT_error("no inp- or input-file found!",calledby ="dimen7")
       ENDIF
 !
 !---> determine ntype,nop,natd,nwdd,nlod and layerd
 !
-      CALL first_glance(atoms%ntype,sym%nop,atoms%natd,obsolete%nwdd,atoms%nlod,vacuum%layerd,&
+      CALL first_glance(atoms%ntype,sym%nop,atoms%natd,atoms%nlod,vacuum%layerd,&
                         input%itmax,l_kpts,l_qpts,l_gamma,kpts%nkpt,kpts%nmop,jij%nqpt,nmopq)
       atoms%ntypd=atoms%ntype
       atoms%nlod = max(atoms%nlod,1)

init/dimens.F90

@@ -98,11 +98,10 @@
 1006      FORMAT(6x,'parameter (vacuum%nmzd=',i3,',vacuum%nmzxyd=',i3,')')
 
           READ (1,*,ERR=200,END=200)     
-          READ (1,909,ERR=200,END=200) dimension%nvd,dimension%nv2d,obsolete%nwdd,kpts%nkptd
-          IF (mpi%irank.EQ.0) WRITE (6,1009) dimension%nvd,dimension%nv2d,obsolete%nwdd,kpts%nkptd
+          READ (1,909,ERR=200,END=200) dimension%nvd,dimension%nv2d,kpts%nkptd
+          IF (mpi%irank.EQ.0) WRITE (6,1009) dimension%nvd,dimension%nv2d,1,kpts%nkptd
 909       FORMAT (21x,i5,6x,i4,6x,i1,7x,i5,6x,i4)
-1009      FORMAT(6x,'parameter (dimension%nvd=',i5,',dimension%nv2d=',i4,',obsolete%nwdd=',&
-               &  i1,',kpts%nkptd=',i5,')')
+1009      FORMAT(6x,'parameter (nvd=',i5,',nv2d=',i4,',nwdd=1',',nkptd=',i5,')')
 
           READ (1,*,ERR=200,END=200)     
           READ (1,911,ERR=200,END=200) dimension%neigd,dimension%neigd
@@ -162,23 +161,16 @@
 
              WRITE (6,*)
              CALL first_glance(&
-                  &                    n1,n2,n3,n4,n5,n6,input%itmax,&
+                  &                    n1,n2,n3,n5,n6,input%itmax,&
                   &                    l_kpts,l_qpts,ldum,n7,n8,n9,n10)
              !
-             IF (n1>atoms%ntypd)   CALL juDFT_error("atoms%ntypd  too small in fl7para"&
-                  &       ,calledby ="dimens")
+             IF (n1>atoms%ntypd)   CALL juDFT_error("atoms%ntypd  too small in fl7para" ,calledby ="dimens")
              IF (n2.LT.24) THEN
-                IF (n2>sym%nop )    CALL juDFT_error("sym%nop   too small in fl7para"&
-                     &          ,calledby ="dimens")
+                IF (n2>sym%nop )    CALL juDFT_error("sym%nop   too small in fl7para" ,calledby ="dimens")
              ENDIF
-             IF (n3>atoms%natd )   CALL juDFT_error("atoms%natd   too small in fl7para"&
-                  &       ,calledby ="dimens")
-             IF (n4>obsolete%nwdd )   CALL juDFT_error("obsolete%nwdd   too small in fl7para"&
-                  &       ,calledby ="dimens")
-             IF (n5>atoms%nlod )   CALL juDFT_error("atoms%nlod   too small in fl7para"&
-                  &       ,calledby ="dimens")
-             IF (n6>vacuum%layerd)  CALL juDFT_error("vacuum%layerd too small in fl7para"&
-                  &       ,calledby ="dimens")
+             IF (n3>atoms%natd )   CALL juDFT_error("atoms%natd   too small in fl7para" ,calledby ="dimens")
+             IF (n5>atoms%nlod )   CALL juDFT_error("atoms%nlod   too small in fl7para" ,calledby ="dimens")
+             IF (n6>vacuum%layerd)  CALL juDFT_error("vacuum%layerd too small in fl7para" ,calledby ="dimens")
              IF ((.not.l_kpts).OR.(.not.l_qpts))  GOTO 201
           ENDIF
 
@@ -198,7 +190,7 @@
              WRITE (6,*) ' invoking dimen7... '
              !call first_glance to generate k-points
              CALL first_glance(&
-                  &                    n1,n2,n3,n4,n5,n6,input%itmax,&
+                  &                    n1,n2,n3,n5,n6,input%itmax,&
                   &                    l_kpts,l_qpts,ldum,n7,n8,n9,n10)
              CALL dimen7(&
                   &              input,sym,stars,atoms,sphhar,&
@@ -210,14 +202,14 @@
 #ifdef CPP_MPI
           i_vec = (/sym%nop,stars%k1d,stars%k2d,stars%k3d,stars%n3d,stars%n2d,stars%kq1d,stars%kq2d,stars%kq3d,stars%kxc1d,stars%kxc2d,stars%kxc3d&
                &     ,atoms%ntypd,atoms%natd,atoms%jmtd,sphhar%ntypsd,sphhar%nlhd,sphhar%memd,atoms%lmaxd,dimension%jspd,vacuum%nvacd,dimension%nvd,dimension%nv2d&
-               &     ,obsolete%nwdd,kpts%nkptd,dimension%nstd,dimension%neigd,dimension%msh,dimension%ncvd,vacuum%layerd,atoms%nlod,atoms%llod,input%itmax/)
+               &     ,1,kpts%nkptd,dimension%nstd,dimension%neigd,dimension%msh,dimension%ncvd,vacuum%layerd,atoms%nlod,atoms%llod,input%itmax/)
           CALL MPI_BCAST(i_vec,33,MPI_INTEGER,0,mpi%Mpi_comm,ierr)
           sym%nop=i_vec(1);stars%k1d=i_vec(2);stars%k2d=i_vec(3);stars%k3d=i_vec(4);stars%n3d=i_vec(5)
           stars%n2d = i_vec(6);stars%kq1d=i_vec(7);stars%kq2d=i_vec(8);stars%kq3d=i_vec(9)
           stars%kxc1d = i_vec(10);stars%kxc2d = i_vec(11);stars%kxc3d = i_vec(12)
           atoms%ntypd = i_vec(13);atoms%natd =i_vec(14);atoms%jmtd=i_vec(15);sphhar%ntypsd=i_vec(16)
           sphhar%nlhd = i_vec(17);sphhar%memd=i_vec(18);atoms%lmaxd=i_vec(19);dimension%jspd=i_vec(20)
-          vacuum%nvacd=i_vec(21);dimension%nvd=i_vec(22);dimension%nv2d=i_vec(23);obsolete%nwdd=i_vec(24)
+          vacuum%nvacd=i_vec(21);dimension%nvd=i_vec(22);dimension%nv2d=i_vec(23)
           kpts%nkptd = i_vec(25); dimension%nstd=i_vec(26);dimension%neigd=i_vec(27);dimension%msh=i_vec(28)
           dimension%ncvd=i_vec(29);vacuum%layerd=i_vec(30);atoms%nlod=i_vec(31);atoms%llod=i_vec(32)
           input%itmax=i_vec(33)

init/first_glance.f

@@ -5,14 +5,14 @@ c reads the part of the input file that is necessary to call rw_inp
 c
       CONTAINS
       SUBROUTINE first_glance(
-     <                        ntype,nop,nat,nwdd,nlod,layerd,itmax,
+     <                        ntype,nop,nat,nlod,layerd,itmax,
      <                        l_kpts,l_qpts,l_gamma,nkpt,nmop,nqpt,
      <                        nmopq)
 
       USE m_symdata , ONLY : nammap,ord2,l_c2
       IMPLICIT NONE
 
-      INTEGER,INTENT (OUT) :: ntype,nop,nat,nwdd,nlod,layerd,itmax
+      INTEGER,INTENT (OUT) :: ntype,nop,nat,nlod,layerd,itmax
       INTEGER,INTENT (OUT) :: nkpt,nmop(3),nqpt,nmopq(3)
       LOGICAL,INTENT (OUT) :: l_kpts,l_qpts,l_gamma
 
@@ -98,9 +98,9 @@ c
       line = line + 1
       READ (5,*)
       line = line + 1
-      READ (5,'(i3)',END=99,ERR=99) nwdd
+      READ (5,*)
       line = line + 1
-      DO n = 1,nwdd
+      DO n = 1,1!nwdd
          READ (5,*)
          line = line + 1
          READ (5,*)

init/initParallelProcesses.F90

@@ -70,7 +70,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
    CALL MPI_BCAST(oneD%odd%n2d,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
    CALL MPI_BCAST(oneD%odd%nop,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
    CALL MPI_BCAST(oneD%odd%nn2d,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
-   CALL MPI_BCAST(obsolete%nwdd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
+   !CALL MPI_BCAST(obsolete%nwdd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
    CALL MPI_BCAST(jij%nqptd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
 
    IF (mpi%irank.NE.0) THEN

init/inped.F90

@@ -60,7 +60,7 @@
 
 !     .. Local Scalars ..
       REAL dr,dtild,r,kmax1,dvac1,zp,scale
-      INTEGER i,iz,j,n,n1,na,nw ,ntst,nn,ios
+      INTEGER i,iz,j,n,n1,na,ntst,nn,ios
       LOGICAL l_gga,l_test,l_vca
       CHARACTER(len=2)  :: str_up,str_do
       CHARACTER(len=4)  :: namex
@@ -439,11 +439,10 @@
 
 !--->    nwd = number of energy windows; lepr = 0 (1) for energy
 !--->    parameters given on absolute (floating) scale
-      WRITE (16,FMT=*) 'nwd=',obsolete%nwd,'lepr=',obsolete%lepr
-      IF (obsolete%nwd>1)  CALL juDFT_error("Multiple windows no longer supported",calledby ="inped")
+      WRITE (16,FMT=*) 'nwd=',1,'lepr=',obsolete%lepr
       if (all(obsolete%lepr .ne. (/0,1/))) call judft_error("Wrong choice of lepr",calledby="inped")
-      WRITE (6,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,obsolete%nwd,llr(obsolete%lepr)
-      WRITE (16,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,obsolete%nwd,llr(obsolete%lepr)
+      WRITE (6,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,1,llr(obsolete%lepr)
+      WRITE (16,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,1,llr(obsolete%lepr)
       WRITE (6,FMT=8330) atoms%ntype, (atoms%lnonsph(n),n=1,atoms%ntype)
       WRITE (16,FMT=8330) atoms%ntype, (atoms%lnonsph(n),n=1,atoms%ntype)
  8320 FORMAT (1x,/,/,/,' input of parameters for eigenvalues:',/,t5,&

init/inpeig_dim.f90

@@ -5,9 +5,7 @@
 !                  m. weinert   jan. 1987
 !*********************************************************************
       CONTAINS
-      SUBROUTINE inpeig_dim(&
-     &         input,obsolete,cell,noco,&
-     &         oneD,jij,kpts,dimension,stars)
+      SUBROUTINE inpeig_dim(input,obsolete,cell,noco, oneD,jij,kpts,dimension,stars)
 
       USE m_constants, ONLY : pi_const,tpi_const
       USE m_types
@@ -24,13 +22,12 @@
       TYPE(t_Jij),INTENT(INOUT)       :: Jij
 !-odim
 !-odim
-      INTEGER nw ,nk,nq,i,nv,nv2,j,kq1,kq2,kq3
+      INTEGER nk,nq,i,nv,nv2,j,kq1,kq2,kq3
       REAL  s1,s2,scale,bk(3)
       LOGICAL xyu
    !     ..
       kpts%nkptd = 0 ; dimension%nvd = 0 ; dimension%nv2d = 0
       stars%kq1d = 0 ; stars%kq2d = 0 ; stars%kq3d = 0
-      obsolete%nwd = obsolete%nwdd
       !cell%aamat=matmul(transpose(cell%amat),cell%amat)
       cell%bbmat=matmul(cell%bmat,transpose(cell%bmat))
 !
@@ -40,7 +37,6 @@
         READ (113,*) jij%nqpt
       ENDIF
       OPEN (41,file='kpts',form='formatted',status='old')
-      DO nw = 1,obsolete%nwd
 
 !--->    k-mesh: given in units of the reciprocal lattice basis vectors
 !--->    scale is a factor to make input easier (default=1.0). k-pt
@@ -112,12 +108,9 @@
              dimension%nv2d = max(dimension%nv2d,nv2)
 
            ENDDO ! k=pts
-           IF (nw == obsolete%nwd) THEN
            REWIND(41)
            READ (41,*)
-           ENDIF
         ENDDO   ! q-pts
-      ENDDO      ! windows
 
       IF (jij%l_J) THEN
        CLOSE(113)

init/parawrite.f90

@@ -65,10 +65,9 @@
 
 !+gu
       WRITE (6,'(6x,''3 & 2D planewaves, windows, k-points'')')
-      WRITE (6,8180) dimension%nvd,dimension%nv2d,obsolete%nwdd,kpts%nkptd
+      WRITE (6,8180) dimension%nvd,dimension%nv2d,kpts%nkptd
 
- 8180 FORMAT (6x,'parameter (nvd=',i5,',nv2d=',i4,',nwdd=',&
-     &       i1,',nkptd=',i5,')')
+ 8180 FORMAT (6x,'parameter (nvd=',i5,',nv2d=',i4,',nwdd=1', ',nkptd=',i5,')')
 
       WRITE (6,'(6x,''Number of (occupied) bands'')')
       WRITE (6,8190) dimension%neigd,dimension%neigd

init/setup.f90

@@ -186,7 +186,7 @@
                &                  input)
 
           IF (input%gw.GE.1) CALL write_gw(&
-               &                        atoms%ntype,sym%nop,obsolete%nwd,input%jspins,atoms%natd,&
+               &                        atoms%ntype,sym%nop,1,input%jspins,atoms%natd,&
                &                        atoms%ncst,atoms%neq,atoms%lmax,sym%mrot,cell%amat,cell%bmat,input%rkmax,&
                &                        atoms%taual,atoms%zatom,cell%vol,1.0,DIMENSION%neigd,atoms%lmaxd,&
                &                        atoms%nlod,atoms%llod,atoms%nlo,atoms%llo,noco%l_soc)

inpgen/set_inp.f90

@@ -53,7 +53,6 @@
       INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype)
       CHARACTER(len=1) :: ch_rw
       CHARACTER(len=4) :: namex
-      CHARACTER(len=8) :: name(10)
       CHARACTER(len=3) :: noel(atoms%ntype)
       CHARACTER(len=12) :: relcor
       CHARACTER(len=3) :: latnamTemp
@@ -146,7 +145,7 @@
       noco%l_noco = noco%l_ss ; jij%l_J = .false. ; noco%soc_opt(:) = .false. ; input%jspins = 1
       obsolete%lpr = 0 ; input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 
       input%spinf = 2.0 ;   obsolete%lepr = 0
-      sliceplot%kk = 0 ; sliceplot%nnne = 0 ; obsolete%nwd = 1 ; vacuum%nstars = 0 ; vacuum%nstm = 0 
+      sliceplot%kk = 0 ; sliceplot%nnne = 0  ; vacuum%nstars = 0 ; vacuum%nstm = 0 
       input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
       ALLOCATE(vacuum%izlay(vacuum%layerd,2))
       banddos%ndir = 0 ; vacuum%layers = 0 ; atoms%nflip(:) = 1 ; vacuum%izlay(:,:) = 0 
@@ -187,7 +186,7 @@
       input%delgau = input%tkb ; atoms%ntypd = atoms%ntype ; atoms%natd = atoms%nat
       DO i = 1, 10
         j = (i-1) * 8 + 1
-        name(i) = title(j:j+7)
+        input%comment(i) = title(j:j+7)
       ENDDO 
       IF (noco%l_noco) input%jspins = 2
        
@@ -420,7 +419,7 @@
          CALL w_inpXML(&
      &                 atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
      &                 cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
-     &                 noel,namex,relcor,a1,a2,a3,scale,dtild,name,&
+     &                 noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
      &                 xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
      &                 atomTypeSpecies,speciesRepAtomType,.FALSE.,numSpecies,&
      &                 enpara%el0(:,:,1),enpara%ello0(:,:,1),enpara%evac0(:,1))
@@ -447,7 +446,7 @@
       CALL 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,name)
+     &                  noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment)
 
       iofile = 6
       OPEN (iofile,file='inp',form='formatted',status='old',position='append')
@@ -481,7 +480,7 @@
       CALL 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,name)
+     &                  noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment)
 
         IF ( ALL(div /= 0) ) nkpt3 = div
         WRITE (iofile,FMT=9999) product(nkpt3),nkpt3,l_gamma

io/r_inpXML.F90

+!--------------------------------------------------------------------------------
+! 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.
+!--------------------------------------------------------------------------------
+
 MODULE m_rinpXML
 
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!!!
+!!! The routine r_inpXML reads in the inp.xml file
+!!!
+!!!                               GM'16
+!!!
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 CONTAINS
 SUBROUTINE r_inpXML(&
 &                   atoms,obsolete,vacuum,input,stars,sliceplot,banddos,dimension,&
@@ -89,7 +102,6 @@ SUBROUTINE r_inpXML(&
 ! ..
 ! ..  Local Variables
    REAL     :: scpos  ,zc   
-   INTEGER  ::nw
    INTEGER ieq,i,k,na,n,ii
    REAL s3,ah,a,hs2,rest
    LOGICAL l_hyb,l_sym,ldum
@@ -280,7 +292,21 @@ SUBROUTINE r_inpXML(&
       CALL ASSIGN_var(valueString,tempReal)
    END DO
 
-   obsolete%nwdd = 1
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!!! Comment section
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+   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
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! Start of calculationSetup section
@@ -1609,10 +1635,9 @@ SUBROUTINE r_inpXML(&
          CALL juDFT_error("vacdos is true but vacDOS parameters are not set!", calledby = "r_inpXML")
       END IF
 
-      vacuum%layerd = 1
-      IF (numberNodes.EQ.1) THEN
+      vacuum%layers = 1
+      IF ((banddos%vacdos).AND.(numberNodes.EQ.1)) THEN
          vacuum%layers = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@layers'))
-         vacuum%layerd = vacuum%layers
          input%integ = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@integ'))
          vacuum%starcoeff = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@star'))
          vacuum%nstars = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nstars'))
@@ -1623,6 +1648,7 @@ SUBROUTINE r_inpXML(&
          vacuum%nstm = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nstm'))
          vacuum%tworkf = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@tworkf'))
       END IF
+      vacuum%layerd = vacuum%layers
       ALLOCATE(vacuum%izlay(vacuum%layerd,2))
 
       ! Read in optional chargeDensitySlicing parameters
@@ -1823,10 +1849,10 @@ SUBROUTINE r_inpXML(&
       sumWeight = sumWeight + kpts%weight(i)
       kpts%bk(:,i) = kpts%bk(:,i) / kpts%posScale
    END DO
+   kpts%posScale = 1.0
    DO i = 1, kpts%nkpt
       kpts%weight(i) = kpts%weight(i) / sumWeight
       kpts%wtkpt(i) = kpts%weight(i)
-      WRITE(*,'(i0,4f12.6)') i, kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i), kpts%weight(i)
    END DO
 
    ! Generate missing general parameters
@@ -1843,7 +1869,6 @@ SUBROUTINE r_inpXML(&
    kpts%nkptd = kpts%nkpt
    dimension%nvd = 0 ; dimension%nv2d = 0
    stars%kq1d = 0 ; stars%kq2d = 0 ; stars%kq3d = 0
-   obsolete%nwd = obsolete%nwdd
    obsolete%l_u2f = .FALSE.
    obsolete%l_f2u = .FALSE.
    !cell%aamat=matmul(transpose(cell%amat),cell%amat)
@@ -2163,7 +2188,7 @@ SUBROUTINE r_inpXML(&
    CALL prp_qfft(stars,cell,noco,input)
 
    IF (input%gw.GE.1) THEN
-      CALL write_gw(atoms%ntype,sym%nop,obsolete%nwd,input%jspins,atoms%natd,&
+      CALL write_gw(atoms%ntype,sym%nop,1,input%jspins,atoms%natd,&
                     atoms%ncst,atoms%neq,atoms%lmax,sym%mrot,cell%amat,cell%bmat,input%rkmax,&
                     atoms%taual,atoms%zatom,cell%vol,1.0,DIMENSION%neigd,atoms%lmaxd,&
                     atoms%nlod,atoms%llod,atoms%nlo,atoms%llo,noco%l_soc)

io/rw_inp.f90

@@ -503,25 +503,22 @@
       WRITE (6,FMT=chform) (atoms%lnonsph(n),n=1,atoms%ntype),(hybrid%lcutwf(n),n=1,atoms%ntype)
  6010 FORMAT (25i3)
 !
-      READ (UNIT=5,FMT=6010,END=99,ERR=99) obsolete%nwd,obsolete%lepr
-      WRITE (6,9140) obsolete%nwd,obsolete%lepr
+      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
 !
       zc=0.0
-      DO nw=1,obsolete%nwd
       READ (UNIT=5,FMT=*,END=99,ERR=99)
-         WRITE (6,'(a8,i2)') 'Window #',nw
+         !WRITE (6,'(a8,i2)') 'Window #',nw
 !
-         if (nw>1) call judft_error("Only single window calculations are supported")
-         READ (UNIT=5,FMT=6040,END=99,ERR=99)&
-     &                   input%ellow,input%elup,input%zelec
+      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)
+6040  FORMAT (4f10.5)
       zc = zc + input%zelec
 !
       READ (UNIT=5,FMT='(f10.5)',END=99,ERR=99) input%rkmax
       WRITE (6,FMT='(f10.5,1x,A)') input%rkmax, '=kmax'
-      ENDDO
-!
+     
       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)