diff --git a/diagonalization/chase_diag.F90 b/diagonalization/chase_diag.F90
index 93081ba123ab1850b856a09cab9f9d98e77cd17f..a208d1f8d4263de5d792ddad4ac66c8d469eab10 100644
--- a/diagonalization/chase_diag.F90
+++ b/diagonalization/chase_diag.F90
@@ -38,7 +38,7 @@ IMPLICIT NONE
 
   CONTAINS
 
-  SUBROUTINE init_chase(mpi,dimension,input,atoms,kpts,noco,vacuum,banddos,l_real)
+  SUBROUTINE init_chase(mpi,dimension,atoms,kpts,noco,l_real)
 
     USE m_types
     USE m_types_mpi
@@ -49,12 +49,9 @@ IMPLICIT NONE
 
     TYPE(t_mpi),               INTENT(IN)    :: mpi
     TYPE(t_dimension),         INTENT(IN)    :: dimension
-    TYPE(t_input),             INTENT(IN)    :: input
     TYPE(t_atoms),             INTENT(IN)    :: atoms
     TYPE(t_kpts),              INTENT(IN)    :: kpts
     TYPE(t_noco),              INTENT(IN)    :: noco
-    TYPE(t_vacuum),            INTENT(IN)    :: vacuum
-    TYPE(t_banddos),           INTENT(IN)    :: banddos
 
     LOGICAL,                   INTENT(IN)    :: l_real
 
@@ -63,11 +60,8 @@ IMPLICIT NONE
     IF (juDFT_was_argument("-diag:chase")) THEN
        nevd = min(dimension%neigd,dimension%nvd+atoms%nlotot)
        nexd = min(max(nevd/4, 45),dimension%nvd+atoms%nlotot-nevd) !dimensioning for workspace
-       chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,&
-                             atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,&
-                             mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,&
-                             nsld=atoms%nat,nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,l_mcd=banddos%l_mcd,&
-                             l_orb=banddos%l_orb)
+       chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,DIMENSION%jspd,&
+                             noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
     END IF
   END SUBROUTINE init_chase
 
diff --git a/eigen/eigen.F90 b/eigen/eigen.F90
index e648c6919cb9b51bcf2651cff57ea3a104453ead..6bc3b03641c9acf37e303847605a1eb51f472e6e 100644
--- a/eigen/eigen.F90
+++ b/eigen/eigen.F90
@@ -68,7 +68,7 @@ CONTAINS
     !     ..
     !     .. Scalar Arguments ..
     INTEGER,INTENT(IN)    :: iter
-    INTEGER,INTENT(INOUT) :: eig_id
+    INTEGER,INTENT(IN)    :: eig_id
     !     ..
     !-odim
     !+odim
@@ -115,17 +115,10 @@ CONTAINS
     !IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber      '/),(/iter,v%iter/),&
     !                                                RESHAPE((/19,13,5,5/),(/2,2/)))
     
-     eig_id=open_eig(&
-          mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,&
-         atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,&
-         mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,&
-         nsld=atoms%nat,nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,l_mcd=banddos%l_mcd,&
-         l_orb=banddos%l_orb)
-
-     !---> set up and solve the eigenvalue problem
-     !--->    loop over spins
-     !--->       set up k-point independent t(l'm',lm) matrices
-     CALL mt_setup(atoms,sym,sphhar,input,noco,enpara,inden,v,mpi,results,DIMENSION,td,ud)
+    !---> set up and solve the eigenvalue problem
+    !--->    loop over spins
+    !--->       set up k-point independent t(l'm',lm) matrices
+    CALL mt_setup(atoms,sym,sphhar,input,noco,enpara,inden,v,mpi,results,DIMENSION,td,ud)
 
     neigBuffer = 0
     results%neig = 0
diff --git a/force/geo.f90 b/force/geo.f90
index 086c072961d5d6a81330b9a84c3f4e405080ccc5..be66d194076bd9b6e25409017f453542d594c1cf 100644
--- a/force/geo.f90
+++ b/force/geo.f90
@@ -42,6 +42,7 @@ CONTAINS
     USE m_rinpXML
     USE m_winpXML
     USE m_init_wannier_defaults
+    USE m_xsf_io
     IMPLICIT NONE
     TYPE(t_oneD),INTENT(IN)   :: oneD
     TYPE(t_cell),INTENT(IN)   :: cell
@@ -101,6 +102,7 @@ CONTAINS
     CHARACTER(LEN=20)             :: filename
     REAL                          :: a1_temp(3),a2_temp(3),a3_temp(3)
     REAL                          :: scale_temp, dtild_temp
+    REAL                          :: forceAllAtoms(3,atoms%nat)
     CLASS(t_forcetheo),ALLOCATABLE:: forcetheo
     input=input_in
     atoms_new=atoms
@@ -135,9 +137,33 @@ CONTAINS
     ENDDO
 
     istep = 1
-    CALL bfgs(atoms%ntype,istep,istep0,forcetot,&
-         &          zat,input%xa,input%thetad,input%epsdisp,input%epsforce,tote,&
-         &          xold,y,h,tau0, lconv)
+    CALL bfgs(atoms%ntype,istep,istep0,forcetot,zat,input%xa,input%thetad,input%epsdisp,&
+              input%epsforce,tote,xold,y,h,tau0,lconv)
+
+    !write out struct_force.xsf file
+    forceAllAtoms = 0.0
+    na = 0
+    DO itype=1,atoms%ntype
+       forcetot(:,itype)=MATMUL(cell%bmat,forcetot(:,itype))/tpi_const ! to inner coordinates
+       DO ieq = 1,atoms%neq(itype)
+          na = na + 1
+          jop = sym%invtab(atoms%ngopr(na))
+          IF (oneD%odi%d1) jop = oneD%ods%ngopr(na)
+          DO i = 1,3
+             DO j = 1,3
+                IF (.NOT.oneD%odi%d1) THEN
+                   forceAllAtoms(i,na) = forceAllAtoms(i,na) + sym%mrot(i,j,jop) * forcetot(j,itype)
+                ELSE
+                   forceAllAtoms(i,na) = forceAllAtoms(i,na) + oneD%ods%mrot(i,j,jop) * forcetot(j,itype)
+                END IF
+             END DO
+          END DO
+          forceAllAtoms(:,na) = MATMUL(cell%amat,forceAllAtoms(:,na)) ! to external coordinates
+       END DO
+    END DO
+    OPEN (55,file="struct_force.xsf",status='replace')
+    CALL xsf_WRITE_atoms(55,atoms,input%film,.false.,cell%amat,forceAllAtoms)
+    CLOSE (55)
 
     IF (lconv) THEN
        WRITE (6,'(a)') "Des woars!"
diff --git a/global/constants.f90 b/global/constants.f90
index dabb7559fb51dd17a7690b519df669a402258de7..d1bedae9253307226d12f151a5ad492bf8ee5fae 100644
--- a/global/constants.f90
+++ b/global/constants.f90
@@ -24,6 +24,7 @@ MODULE m_constants
    INTEGER,          PARAMETER :: POTDEN_TYPE_POTTOT  =    1 ! 0 < POTDEN_TYPE <= 1000 ==> potential
    INTEGER,          PARAMETER :: POTDEN_TYPE_POTCOUL =    2
    INTEGER,          PARAMETER :: POTDEN_TYPE_POTX    =    3
+   INTEGER,          PARAMETER :: POTDEN_TYPE_POTYUK  =    4
    INTEGER,          PARAMETER :: POTDEN_TYPE_DEN     = 1001 ! 1000 < POTDEN_TYPE ==> density
 
    CHARACTER(2),DIMENSION(0:103),PARAMETER :: namat_const=(/&
diff --git a/hybrid/hybrid.F90 b/hybrid/hybrid.F90
index d0736ea611e4fee9a7932e505d70733ef3205b6e..6aafc7a0a87b0d93841d8f864369c1723a513e67 100644
--- a/hybrid/hybrid.F90
+++ b/hybrid/hybrid.F90
@@ -1,7 +1,7 @@
 MODULE m_calc_hybrid
   USE m_judft
 CONTAINS
-  SUBROUTINE calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,cell,vacuum,oneD,banddos,results,sym,xcpot,v,it  )
+  SUBROUTINE calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,cell,oneD,results,sym,xcpot,v,it  )
     USE m_types
     USE m_mixedbasis
     USE m_coulombmatrix
@@ -17,9 +17,7 @@ CONTAINS
     TYPE(t_oneD),INTENT(IN)      :: oneD
     TYPE(t_hybrid),INTENT(INOUT) :: hybrid
     TYPE(t_input),INTENT(IN)     :: input
-    TYPE(t_vacuum),INTENT(IN)    :: vacuum
     TYPE(t_noco),INTENT(IN)      :: noco
-    TYPE(t_banddos),INTENT(IN)   :: banddos
     TYPE(t_results),INTENT(INOUT):: results
     TYPE(t_sym),INTENT(IN)       :: sym  
     TYPE(t_cell),INTENT(IN)      :: cell
@@ -100,12 +98,8 @@ CONTAINS
     CALL timestart("Preparation for Hybrid functionals")
     CALL juDFT_WARN ("Hybrid functionals not working in this version")      
       
-    eig_id=open_eig(&
-         mpi%mpi_comm,dimension%nbasfcn,dimension%neigd,kpts%nkpt,dimension%jspd,atoms%lmaxd,atoms%nlod,atoms%ntype,atoms%nlotot&
-         ,noco%l_noco,.FALSE.,sym%invs.AND..NOT.noco%l_noco,noco%l_soc,.FALSE.,&
-         mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,&
-         nsld=atoms%nat,nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,l_mcd=banddos%l_mcd,&
-         l_orb=banddos%l_orb)
+    eig_id=open_eig(mpi%mpi_comm,dimension%nbasfcn,dimension%neigd,kpts%nkpt,dimension%jspd,&
+                    noco%l_noco,.FALSE.,sym%invs.AND..NOT.noco%l_noco,noco%l_soc,.FALSE.,mpi%n_size)
     
     !construct the mixed-basis
     CALL timestart("generation of mixed basis")
diff --git a/init/kptgen_hybrid.f b/init/kptgen_hybrid.f
index ca96227a67b2f39bd385f47ab63d4e4c7b227dae..782008063fb95fe1d2018a5340d0ab2375169b74 100644
--- a/init/kptgen_hybrid.f
+++ b/init/kptgen_hybrid.f
@@ -118,8 +118,10 @@
       pkpt(    :     ,kpts%nkpt3(2)+1,    :     ) = pkpt(:,1,:)
       pkpt(    :     ,    :     ,kpts%nkpt3(3)+1) = pkpt(:,:,1)
       
-      IF(any(pkpt.eq.0)) 
-     &STOP 'kptgen: Definition of pkpt-pointer failed.'
+      IF(any(pkpt.eq.0)) THEN
+         CALL juDFT_error('kptgen: Definition of pkpt-pointer failed.',
+     &                    calledby='kptgen_hybrid')
+      END IF
       iarr = 1
       ldum = .false.
       DO i = 1,nkpt
diff --git a/init/old_inp/fleur_init_old.F90 b/init/old_inp/fleur_init_old.F90
index 12917c219ef99747e7a464fa3345ad5df2828d38..cb999c7d230c17a9c3167dbc3a766b9c5f9c0af3 100644
--- a/init/old_inp/fleur_init_old.F90
+++ b/init/old_inp/fleur_init_old.F90
@@ -224,6 +224,7 @@ CONTAINS
           ALLOCATE(noel(atoms%ntype),atomTypeSpecies(atoms%ntype),speciesRepAtomType(atoms%ntype))
           ALLOCATE(xmlElectronStates(29,atoms%ntype),xmlPrintCoreStates(29,atoms%ntype))
           ALLOCATE(xmlCoreOccs(1,1,1),atoms%label(atoms%nat))
+          ALLOCATE(hybrid%lcutm1(atoms%ntype),hybrid%lcutwf(atoms%ntype),hybrid%select1(4,atoms%ntype))
           filename = 'inpConverted.xml'
           xmlElectronStates = noState_const
           xmlPrintCoreStates = .FALSE.
@@ -234,7 +235,17 @@ CONTAINS
              noel(i) = namat_const(atoms%nz(i))
              atomTypeSpecies(i) = i
              speciesRepAtomType(i) = i
+
+             hybrid%lcutm1(iType) = 4
+             hybrid%lcutwf(iType) = atoms%lmax(iType) - atoms%lmax(iType) / 10
+             hybrid%select1(:,iType) = (/4, 0, 4, 2 /)
           END DO
+          hybrid%gcutm1 = input%rkmax - 0.5
+          hybrid%tolerance1 = 1.0e-4
+          hybrid%ewaldlambda = 3
+          hybrid%lexp = 16
+          hybrid%bands1 = max( nint(input%zelec)*10, 60 )
+
           numSpecies = SIZE(speciesRepAtomType)
           ALLOCATE(atoms%speciesName(numSpecies))
           atoms%speciesName = ''
diff --git a/inpgen/set_inp.f90 b/inpgen/set_inp.f90
index b1a2490d230cc91c2b80c364e78f3feace8b9a0f..822b548b7b442c5bf23cefd462fac80f7edf9d32 100644
--- a/inpgen/set_inp.f90
+++ b/inpgen/set_inp.f90
@@ -85,11 +85,8 @@
 !      REAL, PARAMETER :: eps=0.00000001
 !     ..
 !HF   added for HF and hybrid functionals
-      REAL     ::  gcutm,tolerance
       REAL     ::  taual_hyb(3,atoms%nat)
-      INTEGER  ::  selct(4,atoms%ntype),lcutm(atoms%ntype)
-      INTEGER  ::  selct2(4,atoms%ntype) 
-      INTEGER  ::  bands 
+      INTEGER  ::  bands
       LOGICAL  ::  l_gamma
       INTEGER  :: nkpt3(3)
 !HF
@@ -149,7 +146,8 @@
       input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
       input%strho  = .false.  ; input%l_f = .false. ; atoms%l_geo(:) = .true.
       noco%l_noco = noco%l_ss ;   input%jspins = 1
-      input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 ; input%minDistance = 0.0
+      input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05
+      input%preconditioning_param = 0.0 ; input%minDistance = 0.0
       input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
       sliceplot%kk = 0 ; sliceplot%nnne = 0  ; vacuum%nstars = 0 ; vacuum%nstm = 0 
       input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
@@ -294,18 +292,9 @@
       ENDIF
 
 !HF   added for HF and hybrid functionals
-      gcutm       = input%rkmax - 0.5
-      tolerance   = 1e-4
+      hybrid%gcutm1       = input%rkmax - 0.5
+      hybrid%tolerance1   = 1e-4
       taual_hyb   = atoms%taual
-      selct(1,:)  = 4
-      selct(2,:)  = 0
-      selct(3,:)  = 4
-      selct(4,:)  = 2
-      lcutm       = 4
-      selct2(1,:) = 4
-      selct2(2,:) = 0
-      selct2(3,:) = 4
-      selct2(4,:) = 2
       ALLOCATE(hybrid%lcutwf(atoms%ntype))
       ALLOCATE(hybrid%lcutm1(atoms%ntype))
       ALLOCATE(hybrid%select1(4,atoms%ntype))
@@ -318,25 +307,28 @@
       hybrid%select1(3,:) = 4
       hybrid%select1(4,:) = 2
       bands       = max( nint(input%zelec)*10, 60 )
-      nkpt3       = (/ 4, 4, 4 /)
       l_gamma     = .false.
-      IF ( l_hyb ) THEN
-        input%ellow = input%ellow -  2.0
-        input%elup  = input%elup  + 10.0
-        input%gw_neigd = bands
-        l_gamma = .true.
+      hybrid%l_hybrid = l_hyb
+      IF (l_hyb) THEN
+         input%ellow = input%ellow -  2.0
+         input%elup  = input%elup  + 10.0
+         input%gw_neigd = bands
+         l_gamma = .true.
+         IF(juDFT_was_argument("-old")) THEN
+            CALL juDFT_error('No hybrid functionals input for old input file implemented', calledby='set_inp')
+         END IF
       ELSE
         input%gw_neigd = 0
       END IF
 !HF
 
 ! rounding
-      atoms%rmt(:) = real(NINT( atoms%rmt(:) * 100 ) / 100.)
-      atoms%dx(:)   = real(NINT( atoms%dx(:)   * 1000) / 1000.)
-      stars%gmax    = real(NINT( stars%gmax    * 10  ) / 10.)
-      input%rkmax  = real(NINT( input%rkmax  * 10  ) / 10.)
-      xcpot%gmaxxc  = real(NINT( xcpot%gmaxxc  * 10  ) / 10.)
-      gcutm   = real(INT( gcutm   * 10  ) / 10.)
+      atoms%rmt(:)  = real(NINT(atoms%rmt(:)  * 100 ) / 100.)
+      atoms%dx(:)   = real(NINT(atoms%dx(:)   * 1000) / 1000.)
+      stars%gmax    = real(NINT(stars%gmax    * 10  ) / 10.)
+      input%rkmax   = real(NINT(input%rkmax   * 10  ) / 10.)
+      xcpot%gmaxxc  = real(NINT(xcpot%gmaxxc  * 10  ) / 10.)
+      hybrid%gcutm1 = real(NINT(hybrid%gcutm1 * 10  ) / 10.)
       IF (input%film) THEN
        vacuum%dvac = real(NINT(vacuum%dvac*100)/100.)
        dtild = real(NINT(dtild*100)/100.)
@@ -431,6 +423,17 @@
          kpts%nkpt = kpts%nkpt3(1) * kpts%nkpt3(2) * kpts%nkpt3(3)
       END IF
 
+      IF (l_hyb) THEN
+         ! Changes for hybrid functionals
+         input%isec1 = 999
+         namex = 'hse '
+         input%frcor = .true. ; input%ctail = .false. ; atoms%l_geo = .false.
+         input%itmax = 15 ; input%maxiter = 25!; input%imix  = 17
+         IF (ANY(kpts%nkpt3(:).EQ.0)) kpts%nkpt3(:) = 4
+         div(:) = kpts%nkpt3(:)
+         kpts%specificationType = 2
+      END IF
+
       IF(.NOT.juDFT_was_argument("-old")) THEN
          nkptOld = kpts%nkpt
          latnamTemp = cell%latnam
@@ -444,12 +447,15 @@
          IF(l_explicit) THEN
             ! kpts generation
             kpts%l_gamma = l_gamma
-            sym%symSpecType = 3
 
             CALL kpoints(oneD,sym,cell,input,noco,banddos,kpts,l_kpts)
 
             kpts%specificationType = 3
+            IF (l_hyb) kpts%specificationType = 2
+         END IF
 
+         IF(l_explicit) THEN
+            sym%symSpecType = 3
             !set latnam to any
             cell%latnam = 'any'
 
@@ -506,26 +512,23 @@
 
       CLOSE (6)
 
-      IF (atoms%ntype.GT.999) THEN
-         WRITE(*,*) 'More than 999 atom types -> no conventional inp file generated!'
-         WRITE(*,*) 'Use inp.xml file instead!'
-      ELSE IF (juDFT_was_argument("-old")) THEN
+      IF (juDFT_was_argument("-old")) THEN
+         IF (atoms%ntype.GT.999) THEN
+            CALL juDFT_error('More than 999 atom types only work with the inp.xml input file',calledby='set_inp')
+         END IF
          IF (kpts%specificationType.EQ.4) THEN
             CALL juDFT_error('No k point set specification by density supported for old inp file',&
                              calledby = 'set_inp')
          END IF
-         CALL rw_inp(&
-     &               ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
-     &               cell,sym,xcpot,noco,oneD,hybrid,kpts,&
-     &               noel,namex,relcor,a1,a2,a3,dtild,input%comment)
 
+         CALL rw_inp(ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
+                     cell,sym,xcpot,noco,oneD,hybrid,kpts,&
+                     noel,namex,relcor,a1,a2,a3,dtild,input%comment)
 
          iofile = 6
          OPEN (iofile,file='inp',form='formatted',status='old',position='append')
       
-         IF( l_hyb ) THEN
-            WRITE (iofile,FMT=9999) product(nkpt3),nkpt3,l_gamma 
-         ELSE IF( (div(1) == 0).OR.(div(2) == 0) ) THEN 
+         IF((div(1) == 0).OR.(div(2) == 0)) THEN 
             WRITE (iofile,'(a5,i5)') 'nkpt=',kpts%nkpt
          ELSE
             WRITE (iofile,'(a5,i5,3(a4,i2))') 'nkpt=',kpts%nkpt,',nx=',div(1),',ny=',div(2),',nz=',div(3)
@@ -534,34 +537,6 @@
          CLOSE (iofile)
 
       END IF
-      iofile = 6
-
-!HF   create hybrid functional input file
-      IF ( l_hyb ) THEN
-        OPEN (iofile,file='inp_hyb',form='formatted',status='new',&
-     &        iostat=iostat)
-        IF (iostat /= 0) THEN
-          STOP &
-     &      'Cannot create new file "inp_hyb". Maybe it already exists?'
-        ENDIF
 
-        ! Changes for hybrid functionals
-        input%strho = .false. ; input%isec1 = 999
-        namex = 'hse '
-        input%frcor = .true. ; input%ctail = .false. ; atoms%l_geo = .false.
-        input%itmax = 15 ; input%maxiter = 25 ; input%imix  = 17
-      CALL rw_inp(&
-     &            ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
-     &                  cell,sym,xcpot,noco,oneD,hybrid,kpts,&
-     &                  noel,namex,relcor,a1,a2,a3,dtild,input%comment)
-
-        IF ( ALL(div /= 0) ) nkpt3 = div
-        WRITE (iofile,FMT=9999) product(nkpt3),nkpt3,l_gamma
-9999    FORMAT ( 'nkpt=',i5,',nx=',i2,',ny=',i2,',nz=',i2,',gamma=',l1)
-        CLOSE (iofile)
-      END IF ! l_hyb
-
-      DEALLOCATE(hybrid%lcutwf)
-!HF
       END SUBROUTINE set_inp
       END MODULE m_setinp
diff --git a/io/eig66_da.F90 b/io/eig66_da.F90
index c0a1eea1582bb65d8edc3d6197fa79beffa1bbec..93e6c6c4e8c88d52d3be06e10e4126634bd11eba 100644
--- a/io/eig66_da.F90
+++ b/io/eig66_da.F90
@@ -34,15 +34,13 @@ CONTAINS
     END SELECT
   END SUBROUTINE priv_find_data
 
-  SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,create,l_real,l_soc,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
-    INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
+  SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,create,l_real,l_soc,filename)
+    INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins
     LOGICAL, INTENT(IN) :: create,l_real,l_soc
-    LOGICAL,INTENT(IN),OPTIONAL ::  l_dos,l_mcd,l_orb
     CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
-    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
     !locals
     LOGICAL :: l_file
-    INTEGER :: i1,recl_z,recl_eig,recl_dos
+    INTEGER :: i1,recl_z,recl_eig
     REAL    :: r1,r3(3)
     COMPLEX :: c1
     TYPE(t_data_DA),POINTER:: d
@@ -50,7 +48,7 @@ CONTAINS
     CALL priv_find_data(id,d)
 
     IF (PRESENT(filename)) d%fname=filename
-    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc,l_dos,l_mcd,l_orb)
+    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real,l_soc)
 
     !Calculate the record length
 
@@ -67,28 +65,6 @@ CONTAINS
     
     d%recl_vec=recl_eig+recl_z
 
-    IF (d%l_dos) THEN
-       IF (.NOT.(PRESENT(layers).AND.PRESENT(nstars).AND.PRESENT(ncored).AND.PRESENT(nsld).AND.PRESENT(nat))) &
-            CALL judft_error("BUG:Could not open file for DOS-data",calledby="eig66_da")
-       INQUIRE(IOLENGTH=i1) i1
-       recl_dos=i1*2*neig !ksym&jsym
-       INQUIRE(IOLENGTH=i1) r1
-       recl_dos=recl_dos+i1*3*neig !qvac&qis
-       recl_dos=recl_dos+i1*4*ntype*neig !qal
-       recl_dos=recl_dos+i1*neig*2*max(1,layers) !qvlay
-       IF (l_orb) THEN
-          recl_dos=recl_dos+i1*2*nsld*neig !qintsl,qmtsl
-          recl_dos=recl_dos+i1*24*neig*nat !qmtp,orbcomp
-       ENDIF
-       INQUIRE(IOLENGTH=i1) c1
-       recl_dos=recl_dos+i1*nstars*neig*max(1,layers)*2 !qstars
-       IF (l_mcd) recl_dos=recl_dos+i1*3*ntype*ncored*neig !mcd
-    ELSE
-       recl_dos=-1
-    ENDIF
-    d%recl_dos=recl_dos
-
-
     IF (create) THEN
        INQUIRE(file=TRIM(d%fname),opened=l_file)
        DO WHILE(l_file)
@@ -100,20 +76,11 @@ CONTAINS
        OPEN(d%file_io_id_vec,FILE=TRIM(d%fname),ACCESS='direct',FORM='unformatted',RECL=d%recl_vec,STATUS='unknown')
        d%file_io_id_wiks=priv_free_uid()
        OPEN(d%file_io_id_wiks,FILE=TRIM(d%fname)//".wiks",ACCESS='direct',FORM='unformatted',RECL=d%recl_wiks,STATUS='unknown')
-       IF(d%recl_dos>0) THEN
-          d%file_io_id_dos=priv_free_uid()
-          OPEN(d%file_io_id_dos,FILE=TRIM(d%fname)//".dos",ACCESS='direct',FORM='unformatted',RECL=d%recl_dos,STATUS='unknown')
-       ENDIF
-
     ELSE
        d%file_io_id_vec=priv_free_uid()
        OPEN(d%file_io_id_vec,FILE=TRIM(d%fname),ACCESS='direct',FORM='unformatted',RECL=d%recl_vec,STATUS='old')
        d%file_io_id_wiks=priv_free_uid()
        OPEN(d%file_io_id_wiks,FILE=TRIM(d%fname)//".wiks",ACCESS='direct',FORM='unformatted',RECL=d%recl_wiks,STATUS='old')
-       IF(d%recl_dos>0) THEN
-          d%file_io_id_dos=priv_free_uid()
-          OPEN(d%file_io_id_dos,FILE=TRIM(d%fname)//".dos",ACCESS='direct',FORM='unformatted',RECL=d%recl_dos,STATUS='old')
-       ENDIF
     ENDIF
   CONTAINS
     INTEGER FUNCTION priv_free_uid() RESULT(uid)
diff --git a/io/eig66_data.F90 b/io/eig66_data.F90
index 322ad87d82db47145f2e08d7752e78bd6a00ac7a..707823f65e38488275d971e56d34980e73f75978 100644
--- a/io/eig66_data.F90
+++ b/io/eig66_data.F90
@@ -13,31 +13,25 @@ module m_eig66_data
 
     TYPE :: t_data
        INTEGER:: io_mode
-       INTEGER:: jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype
-       LOGICAL:: l_dos,l_mcd,l_orb,l_real,l_soc
+       INTEGER:: jspins,nkpts,nmat,neig,nlo,ntype
+       LOGICAL:: l_real,l_soc
     END TYPE
 
     TYPE,EXTENDS(t_data):: t_data_DA
-        INTEGER            :: recl_vec=0,recl_dos,recl_wiks
+        INTEGER            :: recl_vec=0,recl_wiks
         CHARACTER(LEN=20)  :: fname="eig"
-        INTEGER            :: file_io_id_vec,file_io_id_dos,file_io_id_wiks
+        INTEGER            :: file_io_id_vec,file_io_id_wiks
     END TYPE
 
     TYPE,extends(t_data):: t_data_MPI
        INTEGER             :: n_size=1
-       INTEGER             :: size_k,size_el,size_ello,size_eig
+       INTEGER             :: size_k,size_eig
        INTEGER             :: eig_handle,zr_handle,zc_handle,neig_handle,w_iks_handle
-       INTEGER             :: qal_handle,qvac_handle,qis_handle,qvlay_handle,qintsl_handle,qmtsl_handle
-       INTEGER             :: qmtp_handle,orbcomp_handle,qstars_handle,mcd_handle,jsym_handle,ksym_handle
        INTEGER,ALLOCATABLE :: pe_basis(:,:),slot_basis(:,:)
        INTEGER,ALLOCATABLE :: pe_ev(:,:,:),slot_ev(:,:,:)
        INTEGER             :: irank
        INTEGER,POINTER     :: neig_data(:)
        REAL,POINTER        :: eig_data(:),zr_data(:), w_iks_data(:)
-       REAL,POINTER        :: qal_data(:),qvac_data(:),qis_data(:),qvlay_data(:)
-       REAL,POINTER        :: qintsl_data(:),qmtsl_data(:),qmtp_data(:),orbcomp_data(:),mcd_data(:)
-       COMPLEX,POINTER     :: qstars_data(:)
-       INTEGER,POINTER     :: jsym_data(:),ksym_data(:)
        COMPLEX,POINTER     :: zc_data(:)
     END TYPE
     TYPE,EXTENDS(t_data):: t_data_hdf
@@ -45,9 +39,6 @@ module m_eig66_data
          INTEGER(HID_T) :: fid
          INTEGER(HID_T) :: neigsetid
          INTEGER(HID_T) :: energysetid,wikssetid,evsetid
-         INTEGER(HID_T) :: qalsetid,qvacsetid,qissetid,qvlaysetid
-         INTEGER(HID_T) :: qstarssetid,ksymsetid,jsymsetid,mcdsetid
-         INTEGER(HID_T) :: qintslsetid,qmtslsetid,qmtpsetid,orbcompsetid
          CHARACTER(LEN=20) :: fname="eig"
 #endif
       END TYPE
@@ -57,18 +48,6 @@ module m_eig66_data
         REAL,ALLOCATABLE    :: eig_eig(:,:,:)
         REAL,ALLOCATABLE    :: eig_vecr(:,:)
         COMPLEX,ALLOCATABLE :: eig_vecc(:,:)
-        REAL,ALLOCATABLE    :: qal(:,:,:,:)
-        REAL,ALLOCATABLE    :: qvac(:,:,:)
-        REAL,ALLOCATABLE    :: qis(:,:)
-        REAL,ALLOCATABLE    :: qvlay(:,:,:,:)
-        COMPLEX,ALLOCATABLE :: qstars(:,:,:,:,:)
-        INTEGER,ALLOCATABLE :: ksym(:,:)
-        INTEGER,ALLOCATABLE :: jsym(:,:)
-        REAL,ALLOCATABLE    :: mcd(:,:,:,:)
-        REAL,ALLOCATABLE    :: qintsl(:,:,:)
-        REAL,ALLOCATABLE    :: qmtsl(:,:,:)
-        REAL,ALLOCATABLE    :: qmtp(:,:,:)
-        REAL,ALLOCATABLE    :: orbcomp(:,:,:,:)
     END TYPE
 
     TYPE t_list
@@ -85,30 +64,16 @@ module m_eig66_data
 
     contains
     
-    subroutine eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc,l_dos,l_mcd,l_orb)
+    subroutine eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real,l_soc)
     CLASS(t_data)::d
-    INTEGER,INTENT(IN)::jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype
+    INTEGER,INTENT(IN)::jspins,nkpts,nmat,neig
     LOGICAL,INTENT(IN):: l_real,l_soc
-    LOGICAL,INTENT(IN),OPTIONAL::l_dos,l_mcd,l_orb
     d%jspins=jspins
     d%nkpts=nkpts
     d%nmat=nmat
     d%neig=neig
-    d%lmax=lmax
-    d%nlotot=nlotot
-    d%nlo=nlo
-    d%ntype=ntype
     d%l_real=l_real
     d%l_soc=l_soc
-    if (present(l_dos)) THEN
-       d%l_dos=l_dos
-       d%l_mcd=l_mcd
-       d%l_orb=l_orb
-    else
-       d%l_dos=.false.
-       d%l_mcd=.false.
-       d%l_orb=.false.
-    endif
     END SUBROUTINE
 
     subroutine eig66_find_data(d,id,io_mode)
diff --git a/io/eig66_hdf.F90 b/io/eig66_hdf.F90
index 58c2886cbf87587be6a9dee7b98d5d359aa22b00..3289b7e9fc120988208d1d0cfc6f55a172343169 100644
--- a/io/eig66_hdf.F90
+++ b/io/eig66_hdf.F90
@@ -57,7 +57,7 @@ CONTAINS
     END SELECT
   END SUBROUTINE priv_find_data
   !----------------------------------------------------------------------
-  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,readonly,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
+  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,create,l_real,l_soc,readonly,filename)
 
     !*****************************************************************
     !     opens hdf-file for eigenvectors+values
@@ -65,11 +65,9 @@ CONTAINS
     IMPLICIT NONE
 
     INTEGER, INTENT(IN) :: id,mpi_comm
-    INTEGER, INTENT(IN) :: nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
+    INTEGER, INTENT(IN) :: nmat,neig,nkpts,jspins
     LOGICAL, INTENT(IN) :: create,readonly,l_real,l_soc
-    LOGICAL, INTENT(IN),OPTIONAL ::l_dos,l_mcd,l_orb
     CHARACTER(LEN=*),OPTIONAL :: filename
-    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
 
 #ifdef CPP_HDF
 
@@ -97,7 +95,7 @@ CONTAINS
 #endif 
     CALL priv_find_data(id,d)
     IF (PRESENT(filename)) d%fname=filename
-    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc,l_dos,l_mcd,l_orb)
+    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real,l_soc)
     !set access_flags according
     IF (readonly) THEN
        access_mode=H5F_ACC_RDONLY_F
@@ -131,61 +129,6 @@ CONTAINS
        CALL h5screate_simple_f(5,dims(:5),spaceid,hdferr)
        CALL h5dcreate_f(d%fid, "ev", H5T_NATIVE_DOUBLE, spaceid, d%evsetid, hdferr)
        CALL h5sclose_f(spaceid,hdferr)
-       !stuff for dos etc
-       IF (d%l_dos) THEN
-          dims(:5)=(/4,ntype,neig,nkpts,jspins/)
-          CALL h5screate_simple_f(5,dims(:5),spaceid,hdferr)
-          CALL h5dcreate_f(d%fid, "qal", H5T_NATIVE_DOUBLE, spaceid, d%qalsetid, hdferr)
-          CALL h5sclose_f(spaceid,hdferr)
-          dims(:4)=(/neig,2,nkpts,jspins/)
-          CALL h5screate_simple_f(4,dims(:4),spaceid,hdferr)
-          CALL h5dcreate_f(d%fid, "qvac", H5T_NATIVE_DOUBLE, spaceid, d%qvacsetid, hdferr)
-          CALL h5sclose_f(spaceid,hdferr)
-          dims(:3)=(/neig,nkpts,jspins/)
-          CALL h5screate_simple_f(3,dims(:3),spaceid,hdferr)
-          CALL h5dcreate_f(d%fid, "qis", H5T_NATIVE_DOUBLE, spaceid, d%qissetid, hdferr)
-          CALL h5sclose_f(spaceid,hdferr)
-          dims(:5)=(/neig,layers,2,nkpts,jspins/)
-          CALL h5screate_simple_f(5,dims(:5),spaceid,hdferr)
-          CALL h5dcreate_f(d%fid, "qvlay", H5T_NATIVE_DOUBLE, spaceid, d%qvlaysetid, hdferr)
-          CALL h5sclose_f(spaceid,hdferr)
-          dims(:7)=(/2,nstars,neig,layers,2,nkpts,jspins/)
-          CALL h5screate_simple_f(7,dims(:7),spaceid,hdferr)
-          CALL h5dcreate_f(d%fid, "qstars", H5T_NATIVE_DOUBLE, spaceid, d%qstarssetid, hdferr)
-          CALL h5sclose_f(spaceid,hdferr)
-          dims(:3)=(/neig,nkpts,jspins/)
-          CALL h5screate_simple_f(3,dims(:3),spaceid,hdferr)
-          CALL h5dcreate_f(d%fid, "ksym", H5T_NATIVE_DOUBLE, spaceid, d%ksymsetid, hdferr)
-          CALL h5sclose_f(spaceid,hdferr)
-          dims(:3)=(/neig,nkpts,jspins/)
-          CALL h5screate_simple_f(3,dims(:3),spaceid,hdferr)
-          CALL h5dcreate_f(d%fid, "jsym", H5T_NATIVE_DOUBLE, spaceid, d%jsymsetid, hdferr)
-          CALL h5sclose_f(spaceid,hdferr)
-          IF (d%l_mcd) THEN
-             dims(:5)=(/3*ntype,ncored,neig,nkpts,jspins/)
-             CALL h5screate_simple_f(5,dims(:5),spaceid,hdferr)
-             CALL h5dcreate_f(d%fid, "mcd", H5T_NATIVE_DOUBLE, spaceid, d%mcdsetid, hdferr)
-             CALL h5sclose_f(spaceid,hdferr)
-          ENDIF
-          IF (d%l_orb) THEN
-             dims(:4)=(/nsld,neig,nkpts,jspins/)
-             CALL h5screate_simple_f(4,dims(:4),spaceid,hdferr)
-             CALL h5dcreate_f(d%fid, "qintsl", H5T_NATIVE_DOUBLE, spaceid, d%qintslsetid, hdferr)
-             CALL h5sclose_f(spaceid,hdferr)
-             dims(:4)=(/nsld,neig,nkpts,jspins/)
-             CALL h5screate_simple_f(4,dims(:4),spaceid,hdferr)
-             CALL h5dcreate_f(d%fid, "qmtsl", H5T_NATIVE_DOUBLE, spaceid, d%qmtslsetid, hdferr)
-             CALL h5sclose_f(spaceid,hdferr)
-             dims(:4)=(/neig,nat,nkpts,jspins/)
-             CALL h5screate_simple_f(4,dims(:4),spaceid,hdferr)
-             CALL h5dcreate_f(d%fid, "qmtp", H5T_NATIVE_DOUBLE, spaceid, d%qmtpsetid, hdferr)
-             CALL h5sclose_f(spaceid,hdferr)
-             dims(:5)=(/neig,23,nat,nkpts,jspins/)
-             CALL h5screate_simple_f(5,dims(:5),spaceid,hdferr)
-             CALL h5dcreate_f(d%fid, "orbcomp", H5T_NATIVE_DOUBLE, spaceid, d%orbcompsetid, hdferr)
-             CALL h5sclose_f(spaceid,hdferr)
-          ENDIF
-       ENDIF
     ELSE
        CALL h5fopen_f (TRIM(d%fname)//'.hdf', access_Mode, d%fid, hdferr,access_prp)
        !get dataset-ids
@@ -193,24 +136,6 @@ CONTAINS
        CALL h5dopen_f(d%fid, 'w_iks', d%wikssetid, hdferr)
        CALL h5dopen_f(d%fid, 'neig', d%neigsetid, hdferr)
        CALL h5dopen_f(d%fid, 'ev', d%evsetid, hdferr)
-       IF (d%l_dos) THEN
-          CALL h5dopen_f(d%fid, 'qal', d%qalsetid, hdferr)
-          CALL h5dopen_f(d%fid, 'qvac', d%qvacsetid, hdferr)
-          CALL h5dopen_f(d%fid, 'qis', d%qissetid, hdferr)
-          CALL h5dopen_f(d%fid, 'qvlay', d%qvlaysetid, hdferr)
-          CALL h5dopen_f(d%fid, 'qstars', d%qstarssetid, hdferr)
-          CALL h5dopen_f(d%fid, 'ksym', d%ksymsetid, hdferr)
-          CALL h5dopen_f(d%fid, 'jsym', d%jsymsetid, hdferr)
-          IF (d%l_mcd) THEN
-             CALL h5dopen_f(d%fid, 'mcd', d%mcdsetid, hdferr)
-          ENDIF
-          IF (d%l_orb) THEN
-             CALL h5dopen_f(d%fid, 'qintsl', d%qintslsetid, hdferr)
-             CALL h5dopen_f(d%fid, 'qmtsl', d%qmtslsetid, hdferr)
-             CALL h5dopen_f(d%fid, 'qmtp', d%qmtpsetid, hdferr)
-             CALL h5dopen_f(d%fid, 'orbcomp', d%orbcompsetid, hdferr)
-          ENDIF
-       ENDIF
     endif
     IF (.NOT.access_prp==H5P_DEFAULT_f) CALL H5Pclose_f(access_prp&
             &     ,hdferr)
@@ -238,24 +163,6 @@ CONTAINS
        CALL h5dclose_f(d%wikssetid,hdferr)
        CALL h5dclose_f(d%neigsetid,hdferr)
        CALL h5dclose_f(d%evsetid,hdferr)
-       IF (d%l_dos) THEN
-          CALL h5dclose_f(d%qalsetid, hdferr)
-          CALL h5dclose_f(d%qvacsetid, hdferr)
-          CALL h5dclose_f(d%qissetid, hdferr)
-          CALL h5dclose_f(d%qvlaysetid, hdferr)
-          CALL h5dclose_f(d%qstarssetid, hdferr)
-          CALL h5dclose_f(d%ksymsetid, hdferr)
-          CALL h5dclose_f(d%jsymsetid, hdferr)
-          IF (d%l_mcd) THEN
-             CALL h5dclose_f(d%mcdsetid, hdferr)
-          ENDIF
-          IF (d%l_orb) THEN
-             CALL h5dclose_f(d%qintslsetid, hdferr)
-             CALL h5dclose_f(d%qmtslsetid, hdferr)
-             CALL h5dclose_f(d%qmtpsetid, hdferr)
-             CALL h5dclose_f(d%orbcompsetid, hdferr)
-          ENDIF
-       ENDIF
        !close file
        CALL h5fclose_f(d%fid,hdferr)
        !If a filename was given and the name is not the current filename
diff --git a/io/eig66_io.F90 b/io/eig66_io.F90
index f888fed59b38c4ac432a412f5bdc15304811246e..b66d430146c11fb59c2696d767fc7cfad5b42a82 100644
--- a/io/eig66_io.F90
+++ b/io/eig66_io.F90
@@ -15,21 +15,18 @@ MODULE m_eig66_io
   PUBLIC read_eig, write_eig
 CONTAINS
 
-  FUNCTION open_eig(mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,&
-                    l_noco,l_create,l_real,l_soc,l_readonly,n_size,mode_in,&
-                    filename,layers,nstars,ncored,nsld,nat,l_dos,l_mcd,l_orb)&
+  FUNCTION open_eig(mpi_comm,nmat,neig,nkpts,jspins,&
+                    l_noco,l_create,l_real,l_soc,l_readonly,n_size,mode_in,filename)&
            RESULT(id)
     USE m_eig66_hdf,ONLY:open_eig_hdf=>open_eig
     USE m_eig66_DA ,ONLY:open_eig_DA=>open_eig
     USE m_eig66_mem,ONLY:open_eig_mem=>open_eig
     USE m_eig66_MPI,ONLY:open_eig_mpi=>open_eig
     IMPLICIT NONE
-    INTEGER,INTENT(IN)          :: nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,mpi_comm
+    INTEGER,INTENT(IN)          :: nmat,neig,nkpts,jspins,mpi_comm
     LOGICAL,INTENT(IN)          :: l_noco,l_readonly,l_create,l_real,l_soc
     INTEGER,INTENT(IN),OPTIONAL :: n_size,mode_in
-    LOGICAL,INTENT(IN),OPTIONAL :: l_dos,l_mcd,l_orb
     CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
-    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
     INTEGER:: id,mode
 
     INTEGER:: neig_local,isize,err
@@ -73,13 +70,13 @@ CONTAINS
     CALL timestart("Open file/memory for IO of eig66")
     SELECT CASE (eig66_data_mode(id))
     CASE (DA_mode)
-       CALL open_eig_DA(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,nlotot,l_create,l_real,l_soc,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
+       CALL open_eig_DA(id,nmat,neig_local,nkpts,jspins,l_create,l_real,l_soc,filename)
     CASE (hdf_mode)
-       CALL open_eig_HDF(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_readonly,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
+       CALL open_eig_HDF(id,mpi_comm,nmat,neig_local,nkpts,jspins,l_create,l_real,l_soc,l_readonly,filename)
     CASE (mem_mode)
-       CALL open_eig_MEM(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
+       CALL open_eig_MEM(id,nmat,neig_local,nkpts,jspins,l_create,l_real,l_soc,l_noco,filename)
     CASE (mpi_mode)
-       CALL open_eig_MPI(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,n_size,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
+       CALL open_eig_MPI(id,mpi_comm,nmat,neig_local,nkpts,jspins,l_create,l_real,l_soc,l_noco,n_size,filename)
     CASE DEFAULT
        CALL juDFT_error("Invalid IO-mode in eig66_io")
     END SELECT
diff --git a/io/eig66_mem.F90 b/io/eig66_mem.F90
index 117dca67efbff264e19862dc1cc2d9d927189110..8b067566e14146446575047af4ecc75480b85b62 100644
--- a/io/eig66_mem.F90
+++ b/io/eig66_mem.F90
@@ -25,12 +25,10 @@ CONTAINS
     END SELECT
   END SUBROUTINE priv_find_data
 
-  SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
-    INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
+  SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,l_create,l_real,l_soc,l_noco,filename)
+    INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins
     LOGICAL, INTENT(IN) :: l_noco,l_create,l_real,l_soc
-    LOGICAL,INTENT(IN),OPTIONAL::l_dos,l_mcd,l_orb
     CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
-    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
     !locals
     INTEGER:: length
     TYPE(t_data_mem),POINTER:: d
@@ -45,7 +43,7 @@ CONTAINS
 
     ENDIF
 
-    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc,l_dos,l_mcd,l_orb)
+    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real,l_soc)
 
     !d%eig_int
     ALLOCATE(d%eig_int(jspins*nkpts))
@@ -61,29 +59,13 @@ CONTAINS
        ALLOCATE(d%eig_vecc(nmat*neig,length*nkpts))
     endif
     length=length*nkpts
-    IF (d%l_dos) THEN
-       ALLOCATE(d%qal(0:3,ntype,neig,length))
-       ALLOCATE(d%qvac(neig,2,length))
-       ALLOCATE(d%qis(neig,length))
-       ALLOCATE(d%qvlay(neig,max(layers,1),2,length))
-       ALLOCATE(d%qstars(nstars,neig,max(layers,1),2,length))
-       ALLOCATE(d%ksym(neig,length))
-       ALLOCATE(d%jsym(neig,length))
-       IF (l_mcd) ALLOCATE(d%mcd(3*ntype,ncored,neig,length))
-       IF (l_orb) THEN
-          ALLOCATE(d%qintsl(nsld,neig,length))
-          ALLOCATE(d%qmtsl(nsld,neig,length))
-          ALLOCATE(d%qmtp(neig,nat,length))
-          ALLOCATE(d%orbcomp(neig,23,nat,length))
-       ENDIF
-    ENDIF
     IF (PRESENT(filename)) CALL priv_readfromfile()
   CONTAINS
     SUBROUTINE priv_readfromfile()
       USE m_eig66_da,ONLY:open_eig_IO=>open_eig,read_eig_IO=>read_eig,close_eig_IO=>close_eig
       INTEGER:: jspin,nk,i,ii,iii,nv,tmp_id
       REAL   :: wk,bk3(3),evac(2)
-      REAL    :: eig(neig),w_iks(neig),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
+      REAL    :: eig(neig),w_iks(neig)
       TYPE(t_mat):: zmat
 
       zmat%l_real=l_real
@@ -92,8 +74,7 @@ CONTAINS
       ALLOCATE(zmat%data_r(nmat,neig),zmat%data_c(nmat,neig))
     
       tmp_id=eig66_data_newid(DA_mode)
-      IF (d%l_dos) CPP_error("Can not read DOS-data")
-      CALL open_eig_IO(tmp_id,nmat,neig,nkpts,jspins,d%lmax,d%nlo,d%ntype,nlotot,.FALSE.,.FALSE.,l_real,l_soc,.FALSE.,.FALSE.,filename)
+      CALL open_eig_IO(tmp_id,nmat,neig,nkpts,jspins,.FALSE.,l_real,l_soc,filename)
       DO jspin=1,jspins
          DO nk=1,nkpts
             CALL read_eig_IO(tmp_id,nk,jspin,i,eig,w_iks,zmat=zmat)
@@ -127,17 +108,16 @@ CONTAINS
       USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,write_eig_DA=>write_eig,close_eig_DA=>close_eig
       IMPLICIT NONE
 
-      INTEGER:: nlotot,nk,jspin,nv,i,ii,tmp_id
+      INTEGER:: nk,jspin,nv,i,ii,tmp_id
       REAL   :: wk,bk3(3),evac(2)
-      REAL    :: eig(SIZE(d%eig_eig,1)),w_iks(SIZE(d%eig_eig,1)),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
+      REAL    :: eig(SIZE(d%eig_eig,1)),w_iks(SIZE(d%eig_eig,1))
       TYPE(t_mat)::zmat
       zmat%l_real=d%l_real
       zmat%matsize1=d%nmat
       zmat%matsize2=SIZE(d%eig_eig,1)
       ALLOCATE(zmat%data_r(d%nmat,SIZE(d%eig_eig,1)),zmat%data_c(d%nmat,SIZE(d%eig_eig,1)))
       tmp_id=eig66_data_newid(DA_mode)
-      IF (d%l_dos) CPP_error("Could not write DOS data")
-      CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,d%lmax,d%nlo,d%ntype,d%nlotot,.FALSE.,.FALSE.,d%l_real,d%l_soc,.FALSE.,.FALSE.,filename)
+      CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,.FALSE.,d%l_real,d%l_soc,filename)
       DO jspin=1,d%jspins
          DO nk=1,d%nkpts
             !TODO this code is no longer working
diff --git a/io/eig66_mpi.F90 b/io/eig66_mpi.F90
index ef4b570fbfb6119bf8f9af055cb6664a4dbd7a1e..769aef8606bc1ba1135e703e7562348caf23a142 100644
--- a/io/eig66_mpi.F90
+++ b/io/eig66_mpi.F90
@@ -25,22 +25,20 @@ CONTAINS
   END SUBROUTINE priv_find_data
 
 
-  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,l_noco,n_size_opt,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
+  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,create,l_real,l_soc,l_noco,n_size_opt,filename)
     USE,INTRINSIC::iso_c_binding
     IMPLICIT NONE
-    INTEGER, INTENT(IN) :: id,mpi_comm,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
+    INTEGER, INTENT(IN) :: id,mpi_comm,nmat,neig,nkpts,jspins
     LOGICAL, INTENT(IN) :: l_noco,create,l_real,l_soc
     INTEGER,INTENT(IN),OPTIONAL:: n_size_opt
-    LOGICAL,INTENT(IN),OPTIONAL ::l_dos,l_mcd,l_orb
     CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
-    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
 #ifdef CPP_MPI
     INTEGER:: isize,e,slot_size,local_slots
     INTEGER,PARAMETER::mcored=27 !there should not be more that 27 core states
     TYPE(t_data_MPI),POINTER :: d
 
     CALL priv_find_data(id,d)
-    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real.and..not.l_soc,l_soc,l_dos,l_mcd,l_orb)
+    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,l_real.and..not.l_soc,l_soc)
 
     IF (PRESENT(n_size_opt)) d%n_size=n_size_opt
     IF (ALLOCATED(d%pe_ev)) THEN
@@ -53,17 +51,6 @@ CONTAINS
           else
              d%zc_data=0.0
           endif
-          d%qal_data=0.0
-          d%qvac_data=0.0
-          d%qvlay_data=0.0
-          d%qstars_data=0.0
-          d%ksym_data=0.0
-          d%jsym_data=0.0
-          d%mcd_data=0.0
-          d%qintsl_data=0.0
-          d%qmtsl_data=0.0
-          d%qmtp_data=0.0
-          d%orbcomp_data=0.0
        ENDIF
        IF (PRESENT(filename)) CALL priv_readfromfile()
        RETURN !everything already done!
@@ -99,28 +86,6 @@ CONTAINS
     else
        CALL priv_create_memory(slot_size,local_slots,d%zc_handle,cmplx_data_ptr=d%zc_data)
     endif
-    !Data for DOS etc
-    IF (d%l_dos) THEN
-       local_slots=COUNT(d%pe_basis==d%irank)
-       CALL priv_create_memory(4*ntype*neig,local_slots,d%qal_handle,real_data_ptr=d%qal_data)
-       CALL priv_create_memory(neig*2,local_slots,d%qvac_handle,real_data_ptr=d%qvac_data)
-       CALL priv_create_memory(neig,local_slots,d%qis_handle,real_data_ptr=d%qis_data)
-       CALL priv_create_memory(neig*max(1,layers)*2,local_slots,d%qvlay_handle,real_data_ptr=d%qvlay_data)
-       CALL priv_create_memory(max(1,nstars)*neig*max(1,layers)*2,local_slots,d%qstars_handle,cmplx_data_ptr=d%qstars_data)
-       CALL priv_create_memory(neig,local_slots,d%jsym_handle,d%jsym_data)
-       CALL priv_create_memory(neig,local_slots,d%ksym_handle,d%ksym_data)
-       IF (l_mcd) CALL priv_create_memory(3*ntype*mcored*neig,local_slots,d%mcd_handle,real_data_ptr=d%mcd_data)
-       IF (l_orb) THEN
-          CALL priv_create_memory(nsld*neig,local_slots,d%qintsl_handle,real_data_ptr=d%qintsl_data)
-          CALL priv_create_memory(nsld*neig,local_slots,d%qmtsl_handle,real_data_ptr=d%qmtsl_data)
-          CALL priv_create_memory(nat*neig,local_slots,d%qmtp_handle,real_data_ptr=d%qmtp_data)
-          CALL priv_create_memory(23*nat*neig,local_slots,d%orbcomp_handle,real_data_ptr=d%orbcomp_data)
-       ENDIF
-    ELSE
-       ALLOCATE(d%qal_data(1),d%qvac_data(1),d%qis_data(1),d%qvlay_data(1),d%qstars_data(1),&
-            d%jsym_data(1),d%ksym_data(1),d%mcd_data(1),d%qintsl_data(1),d%qmtsl_data(1),&
-            d%qmtp_data(1),d%orbcomp_data(1))
-    ENDIF
     IF (PRESENT(filename).AND..NOT.create) CALL priv_readfromfile()
     CALL MPI_BARRIER(MPI_COMM,e)
     CALL timestop("create data spaces in ei66_mpi")
@@ -177,7 +142,7 @@ CONTAINS
       USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,read_eig_DA=>read_eig,close_eig_da=>close_eig
       INTEGER:: jspin,nk,i,ii,iii,nv,tmp_id
       REAL   :: wk,bk3(3),evac(2)
-      REAL    :: eig(neig),w_iks(neig),ello(nlo,ntype),el(lmax,ntype)
+      REAL    :: eig(neig),w_iks(neig)
       TYPE(t_zmat)::zmat
       zmat%l_real=d%l_real
       zmat%nbasfcn=nmat
@@ -186,8 +151,7 @@ CONTAINS
       !only do this with PE=0
       IF (d%irank==0) THEN
          tmp_id=eig66_data_newid(DA_mode)
-         IF (d%l_dos) CPP_error("Could not read DOS data")
-         CALL open_eig_DA(tmp_id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,.FALSE.,.FALSE.,d%l_real,l_soc,.FALSE.,.FALSE.,filename)
+         CALL open_eig_DA(tmp_id,nmat,neig,nkpts,jspins,.FALSE.,d%l_real,l_soc,filename)
          DO jspin=1,jspins
             DO nk=1,nkpts
                !CALL read_eig_DA(tmp_id,nk,jspin,nv,i,bk3,wk,ii,eig,w_iks,el,ello,evac,zmat=zmat)
@@ -216,20 +180,18 @@ CONTAINS
       USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,write_eig_DA=>write_eig,close_eig_DA=>close_eig
       IMPLICIT NONE
 
-      INTEGER:: nlotot,nk,jspin,nv,i,ii,tmp_id
+      INTEGER:: nk,jspin,nv,i,ii,tmp_id
       REAL   :: wk,bk3(3),evac(2)
-      REAL    :: eig(d%neig),w_iks(d%neig),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
+      REAL    :: eig(d%neig),w_iks(d%neig)
       TYPE(t_zmat)::zmat
       zmat%l_real=d%l_real
       zmat%nbasfcn=d%nmat
       zmat%nbands=d%neig
       allocate(zmat%z_r(d%nmat,d%neig),zmat%z_c(d%nmat,d%neig))
-      nlotot=d%nlotot
 
       IF (d%irank==0) THEN
          tmp_id=eig66_data_newid(DA_mode)
-         IF (d%l_dos) CPP_error("Could not write DOS data")
-         CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,d%lmax,d%nlo,d%ntype,d%nlotot,.FALSE.,.FALSE.,d%l_real,d%l_soc,.FALSE.,.FALSE.,filename)
+         CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,.FALSE.,d%l_real,d%l_soc,filename)
          DO jspin=1,d%jspins
             DO nk=1,d%nkpts
                !CALL read_eig(id,nk,jspin,nv,i,bk3,wk,ii,eig,w_iks,el,ello,evac,zmat=zmat)
diff --git a/io/r_inpXML.F90 b/io/r_inpXML.F90
index 16098a4a3fc7483a7404f82aa2cab6d1f0e1836d..87ce6e7840489b94e2f5f3f3076e9d6c387a55a2 100644
--- a/io/r_inpXML.F90
+++ b/io/r_inpXML.F90
@@ -330,6 +330,7 @@ SUBROUTINE r_inpXML(&
   END SELECT
 
   input%alpha = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@alpha'))
+  input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@preconditioning_param'))
   input%spinf = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@spinf'))
 
   ! Get parameters for core electrons
@@ -1134,7 +1135,7 @@ SUBROUTINE r_inpXML(&
   END IF
   hybrid%l_hybrid=xcpot%is_hybrid()
   
-  IF (hybrid%l_hybrid) ALLOCATE(hybrid%lcutm1(atoms%ntype),hybrid%lcutwf(atoms%ntype),hybrid%select1(4,atoms%ntype))
+  ALLOCATE(hybrid%lcutm1(atoms%ntype),hybrid%lcutwf(atoms%ntype),hybrid%select1(4,atoms%ntype))
 
   obsolete%lwb=.FALSE.
   IF (xcpot%is_gga()) THEN
@@ -1147,17 +1148,21 @@ SUBROUTINE r_inpXML(&
   END IF
 
 
-  !!! Hybrid stuff
-  numberNodes = xmlGetNumberOfNodes('/fleurInput/xcFunctional/hybridFunctional')
+  hybrid%gcutm1 = input%rkmax - 0.5
+  hybrid%tolerance1 = 1.0e-4
+  hybrid%ewaldlambda = 3
+  hybrid%lexp = 16
+  hybrid%bands1 = dimension%neigd
+
+  numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/prodBasis')
   IF (numberNodes==0) THEN
-     IF (hybrid%l_hybrid) CALL judft_error("Hybrid input missing in inp.xml")
+     IF (hybrid%l_hybrid) CALL judft_error("Mixed product basis input missing in inp.xml")
   ELSE
-     IF (.NOT.hybrid%l_hybrid) CALL judft_error("Hybrid parameters specified but no hybrid functional used")
-     hybrid%gcutm1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@gcutm'))
-     hybrid%tolerance1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@tolerance'))
-     hybrid%ewaldlambda=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@ewaldlambda'))
-     hybrid%lexp=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@lexp'))
-     hybrid%bands1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/xcFunctional/hybridFunctional/@bands'))
+     hybrid%gcutm1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@gcutm'))
+     hybrid%tolerance1=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@tolerance'))
+     hybrid%ewaldlambda=evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@ewaldlambda'))
+     hybrid%lexp=evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@lexp'))
+     hybrid%bands1=evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/prodBasis/@bands'))
   ENDIF
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@@ -1523,6 +1528,9 @@ SUBROUTINE r_inpXML(&
               END DO
            END DO
            !Hybrid functional stuff
+           hybrid%lcutm1(iType) = 4
+           hybrid%lcutwf(iType) = atoms%lmax(iType) - atoms%lmax(iType) / 10
+           hybrid%select1(:,iType) = (/4, 0, 4, 2 /)
            IF (hybrid%l_hybrid) THEN
               hybrid%lcutm1(iType)=lcutm
               hybrid%lcutwf(iType)=lcutwf
diff --git a/io/rw_inp.f90 b/io/rw_inp.f90
index a46ca568420d53113b1fa1a7c8d30bed7b75d804..ec7f5c10a582e34c5f2cb4fe6d5fa192d050611d 100644
--- a/io/rw_inp.f90
+++ b/io/rw_inp.f90
@@ -563,17 +563,17 @@
 
       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
+     & 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
+     & 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
       
-      
+      input%preconditioning_param = 0.0 
 
       chform = '(5x,l1,'//chntype//'f6.2)'
 !      chform = '(5x,l1,23f6.2)'
diff --git a/io/w_inpXML.f90 b/io/w_inpXML.f90
index ad685f2e96b14c8f241e4b9797b8009215ad9b24..345bc593fd6b2b7988b33607cc361f7c4723e501 100644
--- a/io/w_inpXML.f90
+++ b/io/w_inpXML.f90
@@ -168,8 +168,8 @@ SUBROUTINE w_inpXML(&
    110 FORMAT('      <cutoffs Kmax="',f0.8,'" Gmax="',f0.8,'" GmaxXC="',f0.8,'" numbands="',i0,'"/>')
    WRITE (fileNum,110) input%rkmax,stars%gmaxInit,xcpot%gmaxxc,input%gw_neigd
 
-!      <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" spinf="2.00"/>
-   120 FORMAT('      <scfLoop itmax="',i0,'" minDistance="',f0.8,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" spinf="',f0.8,'"/>')
+!      <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" preconditioning_param="0.0" spinf="2.00"/>
+   120 FORMAT('      <scfLoop itmax="',i0,'" minDistance="',f0.8,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" preconditioning_param="',f3.1,'" spinf="',f0.8,'"/>')
    SELECT CASE (input%imix)
       CASE (1) 
          mixingScheme='straight'
@@ -182,7 +182,7 @@ SUBROUTINE w_inpXML(&
       CASE DEFAULT 
          mixingScheme='errorUnknownMixing'
    END SELECT
-   WRITE (fileNum,120) input%itmax,input%minDistance,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
+   WRITE (fileNum,120) input%itmax,input%minDistance,input%maxiter,TRIM(mixingScheme),input%alpha,input%preconditioning_param,input%spinf
 
 !      <coreElectrons ctail="T" frcor="F" kcrel="0"/>
    130 FORMAT('      <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'" coretail_lmax="',i0,'"/>')
@@ -196,6 +196,10 @@ SUBROUTINE w_inpXML(&
    150 FORMAT('      <soc theta="',f0.8,'" phi="',f0.8,'" l_soc="',l1,'" spav="',l1,'"/>')
    WRITE (fileNum,150) noco%theta,noco%phi,noco%l_soc,noco%l_spav
 
+   IF (l_explicit.OR.hybrid%l_hybrid) THEN
+      155 FORMAT('      <prodBasis gcutm="',f0.8,'" tolerance="',f0.8,'" ewaldlambda="',i0,'" lexp="',i0,'" bands="',i0,'"/>')
+      WRITE (fileNum,155) hybrid%gcutm1,hybrid%tolerance1,hybrid%ewaldlambda,hybrid%lexp,hybrid%bands1
+   END IF
 
    IF (l_nocoOpt.OR.l_explicit) THEN
 160   FORMAT('      <nocoParams l_ss="',l1,'" l_mperp="',l1,'" l_constr="',l1,&
@@ -451,6 +455,13 @@ SUBROUTINE w_inpXML(&
          WRITE (fileNum,321) enpara%qn_el(0:3,iAtomType,1)
       END IF
 
+      IF(l_explicit.OR.hybrid%l_hybrid) THEN
+         315 FORMAT('         <prodBasis lcutm="',i0,'" lcutwf="',i0,'" select="',a,'"/>')
+         line = ''
+         WRITE(line,'(i0,1x,i0,1x,i0,1x,i0)') hybrid%select1(1:4,iAtomType)
+         WRITE (fileNum,315) hybrid%lcutm1(iAtomType), hybrid%lcutwf(iAtomType), TRIM(ADJUSTL(line))
+      END IF
+
       IF(ANY(xmlElectronStates(:,iAtomType).NE.noState_const)) THEN
          endCoreStates = 1
          startCoreStates = 1
diff --git a/io/xml/FleurInputSchema.xsd b/io/xml/FleurInputSchema.xsd
index 90c053ba75c8ef16878a58e166bd490de63d7377..b72a571bb5c75865196da51cb6449d2ed12524dc 100644
--- a/io/xml/FleurInputSchema.xsd
+++ b/io/xml/FleurInputSchema.xsd
@@ -44,6 +44,7 @@
          <xsd:element name="coreElectrons" type="CoreElectronsType"/>
          <xsd:element name="magnetism" type="MagnetismType"/>
          <xsd:element name="bzIntegration" type="BZIntegrationType"/>
+         <xsd:element maxOccurs="1" minOccurs="0" name="prodBasis" type="ProdBasisIRType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="soc" type="SOCType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="nocoParams" type="NocoParamsType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="oneDParams" type="OneDParamType"/>
@@ -268,22 +269,19 @@
          <xsd:element maxOccurs="1" minOccurs="0" name="libXC" type="XCLibXCType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="xcParams" type="XCParamsType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="ggaPrinting" type="GGAPrintingType"/>
-         <xsd:element maxOccurs="1" minOccurs="0" name="hybridFunctional" type="HybFunctionalType"/>
       </xsd:sequence>
       <xsd:attribute name="name" type="XCFunctionalEnum" use="required"/>
       <xsd:attribute default="F" name="relativisticCorrections" type="FleurBool" use="optional"/>
    </xsd:complexType>
 
-
-   <xsd:complexType name="HybFunctionalType">
-     <xsd:attribute name="gcutm" type="xsd:integer" use="required"/>
+   <xsd:complexType name="ProdBasisIRType">
+     <xsd:attribute name="gcutm" type="xsd:double" use="required"/>
      <xsd:attribute name="bands" type="xsd:integer" use="required"/>
      <xsd:attribute name="tolerance" type="xsd:double" use="optional" default="0.00001"/>
      <xsd:attribute name="lexp" type="xsd:integer" use="optional" default="16"/>
      <xsd:attribute name="ewaldlambda" type="xsd:integer" use="optional" default="3"/>
    </xsd:complexType>
    
-   
    <xsd:simpleType name="XCFunctionalEnum">
       <xsd:restriction base="xsd:string">
          <xsd:enumeration value="x-a"/>
@@ -335,7 +333,7 @@
       </xsd:sequence>
    </xsd:complexType>
 
-   <xsd:complexType name="ProdBasisType">
+   <xsd:complexType name="ProdBasisMTType">
      <xsd:attribute name="lcutm" type="xsd:integer" use="required"/>
      <xsd:attribute name="lcutwf" type="xsd:integer" use="required"/>
      <xsd:attribute name="select" type="xsd:string" use="optional" default="4 0 4 2"/>
@@ -360,7 +358,7 @@
          <xsd:element name="mtSphere" type="MTSphereType"/>
          <xsd:element name="atomicCutoffs" type="AtomicCutoffsType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="energyParameters" type="EnergyParametersType"/>
-	 <xsd:element maxOccurs="1" minOccurs="0" name="prodBasis" type="ProdBasisType"/>
+	      <xsd:element maxOccurs="1" minOccurs="0" name="prodBasis" type="ProdBasisMTType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="special" type="SpecialType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="force" type="ForceType"/>
          <xsd:element maxOccurs="1" minOccurs="0" name="electronConfig" type="ElectronConfigType"/>
@@ -539,6 +537,7 @@
       <xsd:attribute default="99" name="maxIterBroyd" type="xsd:nonNegativeInteger" use="optional"/>
       <xsd:attribute name="imix" type="MixingEnum" use="required"/>
       <xsd:attribute name="alpha" type="xsd:string" use="required"/>
+      <xsd:attribute default="0.0" name="preconditioning_param" type="xsd:string" use="optional"/>
       <xsd:attribute default="2.0" name="spinf" type="xsd:string" use="optional"/>
       <xsd:attribute default="0.0" name="minDistance" type="xsd:string" use="optional"/>
       <xsd:attribute name="maxTimeToStartIter" type="xsd:string" use="optional"/>
diff --git a/io/xml/FleurOutputSchema.xsd b/io/xml/FleurOutputSchema.xsd
old mode 100644
new mode 100755
index 760fa784eb726c670521ed92ec12367f2717b561..d9f299a5bf4507ef98e935fcfaf79d0ded243784
--- a/io/xml/FleurOutputSchema.xsd
+++ b/io/xml/FleurOutputSchema.xsd
@@ -799,10 +799,11 @@
       <xsd:attribute name="itmax" type="xsd:positiveInteger" use="required"/>
       <xsd:attribute default="99" name="maxIterBroyd" type="xsd:nonNegativeInteger" use="optional"/>
       <xsd:attribute name="imix" type="MixingEnum" use="required"/>
-      <xsd:attribute name="alpha" type="xsd:double" use="required"/>
-      <xsd:attribute default="2.0" name="spinf" type="xsd:double" use="optional"/>
-      <xsd:attribute default="0.0" name="minDistance" type="xsd:double" use="optional"/>
-      <xsd:attribute name="maxTimeToStartIter" type="xsd:double" use="optional"/>
+      <xsd:attribute name="alpha" type="xsd:string" use="required"/>
+      <xsd:attribute default="0.0" name="preconditioning_param" type="xsd:string" use="optional"/>
+      <xsd:attribute default="2.0" name="spinf" type="xsd:string" use="optional"/>
+      <xsd:attribute default="0.0" name="minDistance" type="xsd:string" use="optional"/>
+      <xsd:attribute name="maxTimeToStartIter" type="xsd:string" use="optional"/>
    </xsd:complexType>
 
    <xsd:complexType name="VacDOSType">
diff --git a/io/xml/inputSchema.h.backup b/io/xml/inputSchema.h.backup
deleted file mode 100644
index fc42d4db9c76df4de26797936666a4f0143c64de..0000000000000000000000000000000000000000
--- a/io/xml/inputSchema.h.backup
+++ /dev/null
@@ -1,3493 +0,0 @@
-unsigned char FleurInputSchema_xsd[] = {
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-  0x61, 0x6c, 0x75, 0x65, 0x3d, 0x22, 0x74, 0x22, 0x2f, 0x3e, 0x0a, 0x20,
-  0x20, 0x20, 0x20, 0x20, 0x20, 0x3c, 0x2f, 0x78, 0x73, 0x64, 0x3a, 0x72,
-  0x65, 0x73, 0x74, 0x72, 0x69, 0x63, 0x74, 0x69, 0x6f, 0x6e, 0x3e, 0x0a,
-  0x20, 0x20, 0x20, 0x3c, 0x2f, 0x78, 0x73, 0x64, 0x3a, 0x73, 0x69, 0x6d,
-  0x70, 0x6c, 0x65, 0x54, 0x79, 0x70, 0x65, 0x3e, 0x0a, 0x0a, 0x3c, 0x2f,
-  0x78, 0x73, 0x64, 0x3a, 0x73, 0x63, 0x68, 0x65, 0x6d, 0x61, 0x3e, 0x0a
-};
-unsigned int FleurInputSchema_xsd_len = 41880;
diff --git a/io/xsf_io.f90 b/io/xsf_io.f90
index c8b8be93f74f319ca9640293eeb41ea3f70df4bd..cb1600840c768e9ef4c017a757dcd20b9cb3a612 100644
--- a/io/xsf_io.f90
+++ b/io/xsf_io.f90
@@ -15,7 +15,7 @@ MODULE m_xsf_io
 
 CONTAINS
   !<-- S:S: xsf_WRITE_atoms(fileno,film,amat,neq(:ntype),zatom(:ntype),pos)
-  SUBROUTINE xsf_WRITE_atoms(fileno,atoms,film,od,amat)
+  SUBROUTINE xsf_WRITE_atoms(fileno,atoms,film,od,amat,forceAllAtoms)
     !-----------------------------------------------
     !     Writes the crystal dimensions&atomic positions
     !           (last modified: 2004-00-00) D. Wortmann
@@ -27,6 +27,7 @@ CONTAINS
     LOGICAL,INTENT(IN)      :: film
     LOGICAL,INTENT(IN)     :: od
     REAL,INTENT(IN)        :: amat(3,3)
+    REAL, OPTIONAL, INTENT(IN) :: forceAllAtoms(3,atoms%nat)
     !>
     !<-- Locals
     INTEGER             :: n,nn,na
@@ -52,8 +53,11 @@ CONTAINS
     na = 1
     DO n = 1,SIZE(atoms%neq)
        DO nn = 1,atoms%neq(n)
-          WRITE(fileno,'(i4,2x,3(f0.7,1x))') NINT(atoms%zatom(n)),&
-               &            atoms%pos(:,na)*a0
+          IF (PRESENT(forceAllAtoms)) THEN
+             WRITE(fileno,'(i4,2x,6(f0.7,1x))') NINT(atoms%zatom(n)),atoms%pos(:,na)*a0,forceAllAtoms(:,na)/a0
+          ELSE
+             WRITE(fileno,'(i4,2x,3(f0.7,1x))') NINT(atoms%zatom(n)),atoms%pos(:,na)*a0
+          END IF
           na=na+1
        ENDDO
     ENDDO
diff --git a/main/fleur.F90 b/main/fleur.F90
index 44a9e8e92ae522547aa8aae98fd71d0c7c5e44f5..ebc5a1a1fbed57ebe26ae53c6165b6193bc83c3f 100644
--- a/main/fleur.F90
+++ b/main/fleur.F90
@@ -76,7 +76,7 @@ CONTAINS
 
     !     Types, these variables contain a lot of data!
     TYPE(t_input)    :: input
-    TYPE(t_field)    :: field
+    TYPE(t_field)    :: field, field2
     TYPE(t_dimension):: DIMENSION
     TYPE(t_atoms)    :: atoms
     TYPE(t_sphhar)   :: sphhar
@@ -104,7 +104,7 @@ CONTAINS
     !     .. Local Scalars ..
     INTEGER:: eig_id, archiveType
     INTEGER:: n,it,ithf
-    LOGICAL:: l_opti,l_cont,l_qfix, l_wann_inp
+    LOGICAL:: l_opti,l_cont,l_qfix, l_wann_inp, l_real
     REAL   :: fermiEnergyTemp, fix
 #ifdef CPP_MPI
     INCLUDE 'mpif.h'
@@ -112,13 +112,15 @@ CONTAINS
 #endif
 
     mpi%mpi_comm = mpi_comm
- 
+
     CALL timestart("Initialization")
     CALL fleur_init(mpi,input,field,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
          sliceplot,banddos,obsolete,enpara,xcpot,results,kpts,hybrid,&
          oneD,coreSpecInput,wann,l_opti)
     CALL timestop("Initialization")
 
+    if( input%preconditioning_param /= 0 .and. input%film ) call juDFT_error('Currently no preconditioner for films', calledby = 'fleur' )
+
     IF (l_opti) CALL optional(mpi,atoms,sphhar,vacuum,dimension,&
                               stars,input,sym,cell,sliceplot,obsolete,xcpot,noco,oneD)
  
@@ -134,10 +136,6 @@ CONTAINS
 
     !-Wannier
 
-#ifdef CPP_CHASE
-    CALL init_chase(mpi,dimension,input,atoms,kpts,noco,vacuum,banddos,sym%invs.AND..NOT.noco%l_noco)
-#endif
-
     it     = 0
     ithf   = 0
     l_cont = ( it < input%itmax )
@@ -168,6 +166,14 @@ CONTAINS
     CALL vTemp%init(stars,atoms,sphhar,vacuum,DIMENSION%jspd,noco%l_noco,POTDEN_TYPE_POTTOT)
     ! Initialize potentials (end)
 
+    l_real=sym%invs.AND..NOT.noco%l_noco
+    eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd,&
+                    noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
+
+#ifdef CPP_CHASE
+    CALL init_chase(mpi,dimension,atoms,kpts,noco,sym%invs.AND..NOT.noco%l_noco)
+#endif
+
     scfloop:DO WHILE (l_cont)
 
        it = it + 1
@@ -214,8 +220,8 @@ CONTAINS
        IF (hybrid%l_hybrid) THEN
           SELECT TYPE(xcpot)
           TYPE IS(t_xcpot_inbuild)
-             CALL  calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,&
-                  cell,vacuum,oneD,banddos,results,sym,xcpot,vTot,it)
+             CALL calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,&
+                              cell,oneD,results,sym,xcpot,vTot,it)
           END SELECT
        ENDIF
        !#endif
@@ -232,13 +238,13 @@ CONTAINS
        !---< gwf
 
        CALL timestart("generation of potential")
-       CALL vgen(hybrid,field,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,&
-            sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDen,vTot,vx,vCoul)
+       CALL vgen( hybrid, field, input, xcpot, DIMENSION, atoms, sphhar, stars, vacuum, &
+            sym, obsolete, cell, oneD, sliceplot, mpi, results, noco, inDen, vTot, vx, &
+            vCoul )
        CALL timestop("generation of potential")
 
 
 
-
 #ifdef CPP_MPI
        CALL MPI_BARRIER(mpi%mpi_comm,ierr)
 #endif
@@ -247,7 +253,6 @@ CONTAINS
 
        forcetheoloop:DO WHILE(forcetheo%next_job(it==input%itmax,noco))
 
-
           CALL timestart("generation of hamiltonian and diagonalization (total)")
           CALL timestart("eigen")
           vTemp = vTot
@@ -414,19 +419,21 @@ CONTAINS
        CALL forcetheo%postprocess()
        
        CALL enpara%mix(mpi,atoms,vacuum,input,vTot%mt(:,0,:,:),vtot%vacz)
-       IF (mpi%irank.EQ.0) THEN
-          !          ----> mix input and output densities
-          CALL timestart("mixing")
-          CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,hybrid,archiveType,inDen,outDen,results)
-          CALL timestop("mixing")
-          
-          WRITE (6,FMT=8130) it
-          WRITE (16,FMT=8130) it
-8130      FORMAT (/,5x,'******* it=',i3,'  is completed********',/,/)
-          WRITE(*,*) "Iteration:",it," Distance:",results%last_distance
-          CALL timestop("Iteration")
-          !+t3e
-       ENDIF ! mpi%irank.EQ.0
+       field2 = field
+       !          ----> mix input and output densities
+       CALL timestart("mixing")
+       CALL mix( field2, xcpot, dimension, obsolete, sliceplot, mpi, &
+                 stars, atoms, sphhar, vacuum, input, sym, cell, noco, &
+                 oneD, hybrid, archiveType, inDen, outDen, results )
+       CALL timestop("mixing")
+       
+       if( mpi%irank == 0 ) then   
+         WRITE (6,FMT=8130) it
+         WRITE (16,FMT=8130) it
+8130     FORMAT (/,5x,'******* it=',i3,'  is completed********',/,/)
+         WRITE(*,*) "Iteration:",it," Distance:",results%last_distance
+         CALL timestop("Iteration")
+       end if ! mpi%irank.EQ.0
        
           
 #ifdef CPP_MPI
@@ -455,6 +462,9 @@ CONTAINS
     END DO scfloop ! DO WHILE (l_cont)
 
     IF (mpi%irank.EQ.0) CALL closeXMLElement('scfLoop')
+
+    CALL close_eig(eig_id)
+
     CALL juDFT_end("all done",mpi%irank)
     
   CONTAINS
diff --git a/main/fleur_init.F90 b/main/fleur_init.F90
index eb7389272559d4202673a525bd70ece97fd5c607..5d4c18b1e74aebb48647a96699fd6a61deaf736c 100644
--- a/main/fleur_init.F90
+++ b/main/fleur_init.F90
@@ -250,6 +250,7 @@
           CALL MPI_BCAST(input%jspins,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
           CALL MPI_BCAST(atoms%n_u,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
           CALL MPI_BCAST(atoms%lmaxd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
+          call MPI_BCAST( input%preconditioning_param, 1, MPI_DOUBLE_PRECISION, 0, mpi%mpi_comm, ierr )
 #endif
           CALL ylmnorm_init(atoms%lmaxd)
           !
diff --git a/main/mix.F90 b/main/mix.F90
index 96ac20d569a1dd9dbd60a076cadafb59d9b915eb..f54854ee15deb3e7603032dfd3e46eb3fb75d81f 100644
--- a/main/mix.F90
+++ b/main/mix.F90
@@ -3,285 +3,331 @@
 ! 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_mix
+module m_mix
 
-  !*************************************************************************
+  !------------------------------------------------------------------------
   !  mixing of charge densities or potentials:
-  !    IMIX= 0 : linear mixing                                     
-  !    IMIX = 3 : BROYDEN'S FIRST METHOD                            
-  !    IMIX = 5 : BROYDEN'S SECOND METHOD                           
-  !    IMIX = 7 : GENERALIZED ANDERSEN METHOD                       
-  !************************************************************************
+  !    IMIX = 0 : linear mixing                                     
+  !    IMIX = 3 : Broyden's First method                            
+  !    IMIX = 5 : Broyden's Second method                           
+  !    IMIX = 7 : Generalized Anderson method                       
+  !------------------------------------------------------------------------
 
-CONTAINS
+contains
 
-SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
-               hybrid,archiveType,inDen,outDen,results)
+  subroutine mix( field, xcpot, dimension, obsolete, sliceplot, mpi, &
+                stars, atoms, sphhar, vacuum, input, sym, cell, noco, &
+                oneD, hybrid, archiveType, inDen, outDen, results )
 
 #include"cpp_double.h"
 
-   USE m_juDFT
-   USE m_constants
-   USE m_cdn_io
-   USE m_broyd_io
-   USE m_brysh1
-   USE m_stmix
-   USE m_broyden
-   USE m_broyden2
-   USE m_brysh2
-   USE m_metric
-   USE m_qfix
-   USE m_types
-   USE m_xmlOutput
-   USE m_umix
-
-   IMPLICIT NONE
-
-   TYPE(t_oneD),INTENT(IN)       :: oneD
-   TYPE(t_hybrid),INTENT(IN)     :: hybrid 
-   TYPE(t_input),INTENT(IN)      :: input
-   TYPE(t_vacuum),INTENT(IN)     :: vacuum
-   TYPE(t_noco),INTENT(IN)       :: noco
-   TYPE(t_sym),INTENT(IN)        :: sym
-   TYPE(t_stars),INTENT(IN)      :: stars
-   TYPE(t_cell),INTENT(IN)       :: cell
-   TYPE(t_sphhar),INTENT(IN)     :: sphhar
-   TYPE(t_atoms),INTENT(INOUT)   :: atoms !n_u is modified temporarily
-   TYPE(t_potden),INTENT(INOUT)  :: outDen
-   TYPE(t_results),INTENT(INOUT) :: results
-   TYPE(t_potden),INTENT(INOUT)  :: inDen
-   INTEGER, INTENT(IN)           :: archiveType
-
-   !Local Scalars
-   REAL fix,intfac,vacfac
-   INTEGER i,imap,js
-   INTEGER mmap,mmaph,nmaph,nmap,mapmt,mapvac,mapvac2
-   INTEGER iofl,n_u_keep
-   LOGICAL l_exist,l_ldaU, l_densityMatrixPresent, l_pot
-
-   !Local Arrays
-   REAL dist(6)
-   REAL, ALLOCATABLE :: sm(:), fsm(:), fmMet(:), smMet(:)
-   CHARACTER(LEN=20) :: attributes(2)
-   COMPLEX           :: n_mmpTemp(-3:3,-3:3,MAX(1,atoms%n_u),input%jspins)
-
-   !External functions
-   REAL CPP_BLAS_sdot
-   EXTERNAL CPP_BLAS_sdot
-
-   ! YM: I have exported 'vol' from outside, be aware
-   !     IF (film) THEN
-   !        vol = 2.0 * z1 * area
-   !     ELSE
-   !        vol = omtil
-   !     ENDIF
-
-   l_densityMatrixPresent = ANY(inDen%mmpMat(:,:,:,:).NE.0.0)
-
-   !In systems without inversions symmetry the interstitial star-
-   !coefficients are complex. Thus twice as many numbers have to be
-   !stored.
-   intfac = 2.0
-   IF (sym%invs) intfac = 1.0
-
-   !The corresponding is true for the coeff. of the warping vacuum
-   !density depending on the two dimensional inversion.
-   vacfac = 2.0
-   IF (sym%invs2) vacfac = 1.0
-
-   mmaph = intfac*stars%ng3 + atoms%ntype*(sphhar%nlhd+1)*atoms%jmtd +&
-           vacfac*vacuum%nmzxyd*(oneD%odi%n2d-1)*vacuum%nvac + vacuum%nmzd*vacuum%nvac
-   mmap  = mmaph*input%jspins
-   !in a non-collinear calculations extra space is needed for the
-   !off-diag. part of the density matrix. these coeff. are generally
-   !complex independ of invs and invs2.
-   IF (noco%l_noco) THEN
-      mmap = mmap + 2*stars%ng3 + 2*vacuum%nmzxyd*(oneD%odi%n2d-1)*vacuum%nvac + &
-             2*vacuum%nmzd*vacuum%nvac
-   END IF
-
-   ! LDA+U (start)
-   n_mmpTemp = inDen%mmpMat
-   n_u_keep=atoms%n_u
-   IF (atoms%n_u.GT.0) CALL u_mix(input,atoms,inDen%mmpMat,outDen%mmpMat)
-   IF (l_densityMatrixPresent) THEN
-      !In an LDA+U caclulation, also the density matrix is included in the
-      !supervectors (sm,fsm) if no linear mixing is performed on it.
-      IF (input%ldauLinMix) THEN
-         atoms%n_u = 0
+    use m_juDFT
+    use m_constants
+    use m_cdn_io
+    use m_broyd_io
+    use m_brysh1
+    use m_stmix
+    use m_broyden
+    use m_broyden2
+    use m_brysh2
+    use m_metric
+    use m_qfix
+    use m_types
+    use m_xmlOutput
+    use m_umix
+    use m_vgen_coulomb
+#ifdef CPP_MPI
+    use m_mpi_bc_potden
+#endif
+    implicit none
+
+    type(t_oneD),      intent(in)    :: oneD
+    type(t_hybrid),    intent(in)    :: hybrid 
+    type(t_input),     intent(in)    :: input
+    type(t_vacuum),    intent(in)    :: vacuum
+    type(t_noco),      intent(in)    :: noco
+    type(t_sym),       intent(in)    :: sym
+    type(t_stars),     intent(in)    :: stars
+    type(t_cell),      intent(in)    :: cell
+    type(t_sphhar),    intent(in)    :: sphhar
+    type(t_field),     intent(inout) :: field
+    class(t_xcpot),    intent(in)    :: xcpot
+    type(t_dimension), intent(in)    :: dimension
+    type(t_obsolete),  intent(in)    :: obsolete
+    type(t_sliceplot), intent(in)    :: sliceplot
+    type(t_mpi),       intent(in)    :: mpi
+    type(t_atoms),     intent(inout) :: atoms !n_u is modified temporarily
+    type(t_potden),    intent(inout) :: outDen
+    type(t_results),   intent(inout) :: results
+    type(t_potden),    intent(inout) :: inDen
+    integer,           intent(in)    :: archiveType
+
+    real                             :: fix, intfac, vacfac
+    integer                          :: i, imap, js, n, lh
+    integer                          :: mmap, mmaph, nmaph, nmap, mapmt, mapvac, mapvac2
+    integer                          :: iofl, n_u_keep
+    logical                          :: l_exist, l_ldaU, l_densityMatrixPresent, l_pot
+    real                             :: dist(6)
+    real, allocatable                :: sm(:), fsm(:), fmMet(:), smMet(:)
+    character(len=20)                :: attributes(2)
+    complex                          :: n_mmpTemp(-3:3,-3:3,max(1,atoms%n_u),input%jspins)
+    type(t_potden)                   :: resDen, vYukawa
+    integer                          :: ierr(2)
+
+    !External functions
+    real :: CPP_BLAS_sdot
+    external :: CPP_BLAS_sdot
+
+    ! YM: I have exported 'vol' from outside, be aware
+    !     IF (film) THEN
+    !        vol = 2.0 * z1 * area
+    !     ELSE
+    !        vol = omtil
+    !     ENDIF
+
+    MPI0_a: if( mpi%irank == 0 ) then
+
+      l_densityMatrixPresent = any( inDen%mmpMat(:,:,:,:) /= 0.0 )
+
+      !In systems without inversions symmetry the interstitial star-
+      !coefficients are complex. Thus twice as many numbers have to be
+      !stored.
+      intfac = 2.0
+      if ( sym%invs ) intfac = 1.0
+
+      !The corresponding is true for the coeff. of the warping vacuum
+      !density depending on the two dimensional inversion.
+      vacfac = 2.0
+      if ( sym%invs2 ) vacfac = 1.0
+
+      mmaph = intfac * stars%ng3 + atoms%ntype * ( sphhar%nlhd + 1 ) * atoms%jmtd + &
+              vacfac * vacuum%nmzxyd * ( oneD%odi%n2d - 1 ) * vacuum%nvac + vacuum%nmzd * vacuum%nvac
+      mmap  = mmaph * input%jspins
+      !in a non-collinear calculations extra space is needed for the
+      !off-diag. part of the density matrix. these coeff. are generally
+      !complex independ of invs and invs2.
+      if ( noco%l_noco ) then
+         mmap = mmap + 2 * stars%ng3 + 2 * vacuum%nmzxyd * ( oneD%odi%n2d - 1 ) * vacuum%nvac + &
+                2 * vacuum%nmzd * vacuum%nvac
+      end if
+
+      ! LDA+U (start)
+      n_mmpTemp = inDen%mmpMat
+      n_u_keep = atoms%n_u
+      if ( atoms%n_u > 0 ) call u_mix( input, atoms, inDen%mmpMat, outDen%mmpMat )
+      if ( l_densityMatrixPresent ) then
+        !In an LDA+U caclulation, also the density matrix is included in the
+        !supervectors (sm,fsm) if no linear mixing is performed on it.
+        if ( input%ldauLinMix ) then
+          atoms%n_u = 0
+        else
+          mmap = mmap + 7 * 7 * 2 * atoms%n_u * input%jspins ! add 7*7 complex numbers per atoms%n_u and spin
+        end if
+      else
+        atoms%n_u = 0
+      end if
+      ! LDA+U (end)
+
+      allocate( sm(mmap), fsm(mmap) )
+      allocate( smMet(mmap), fmMet(mmap) )
+      dist(:) = 0.0
+
+      !determine type of mixing:
+      !imix=0:straight, imix=o broyden first, imix=5:broyden second
+      !imix=:generalozed anderson mixing
+      select case( input%imix )
+        case( 0 )
+          write( 16, fmt='(a,2f10.5)' ) 'STRAIGHT MIXING',input%alpha
+        case( 3 )
+          write( 16, fmt='(a,f10.5)' ) 'BROYDEN FIRST MIXING',input%alpha
+        case( 5 )
+          write( 16, fmt='(a,f10.5)' ) 'BROYDEN SECOND MIXING',input%alpha
+        case( 7 )
+          write( 16, fmt='(a,f10.5)' ) 'ANDERSON GENERALIZED',input%alpha
+        case default
+          call juDFT_error( "mix: input%imix =/= 0,3,5,7 ", calledby ="mix" )
+      end select
+
+      if ( input%jspins == 2 .and. input%imix /= 0 ) then
+        write( 6, '(''WARNING : for QUASI-NEWTON METHODS SPINF=1'')' )
+      end if
+
+      !put input charge density into array sm
+      !(in the spin polarized case the arrays sm and fsm consist of spin up and spin down densities)
+      call brysh1( input, stars, atoms, sphhar, noco, vacuum, sym, oneD, &
+                   intfac, vacfac, inDen, nmap, nmaph, mapmt, mapvac, mapvac2, sm ) 
+
+      !put output charge density into array fsm
+      call brysh1( input, stars, atoms, sphhar, noco, vacuum, sym, oneD, &
+                   intfac, vacfac, outDen, nmap, nmaph, mapmt, mapvac, mapvac2, fsm )
+
+      !store the difference fsm - sm in fsm
+      fsm(:nmap) = fsm(:nmap) - sm(:nmap)
+
+      l_pot = .false.
+      ! Apply metric w to fsm and store in fmMet:  w |fsm>
+      call metric( cell, atoms, vacuum, sphhar, input, noco, stars, sym, oneD, &
+                   mmap, nmaph, mapmt, mapvac2, fsm, fmMet, l_pot )
+
+    end if MPI0_a
+
+    ! KERKER PRECONDITIONER
+    if( input%preconditioning_param /= 0 ) then
+      call resDen%init( stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, 1001 )
+      call vYukawa%init( stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, 4 )
+      MPI0_b: if( mpi%irank == 0 ) then 
+        call resDen%Residual( outDen, inDen )
+        if( input%jspins == 2 ) call resDen%SpinsToChargeAndMagnetisation()
+      end if MPI0_b
+#ifdef CPP_MPI
+      call mpi_bc_potden( mpi, stars, sphhar, atoms, input, vacuum, oneD, noco, resDen )
+#endif
+      call vgen_coulomb( 1, mpi, dimension, oneD, input, field, vacuum, sym, stars, cell, &
+                         sphhar, atoms, resDen, vYukawa )
+    end if
+    MPI0_c: if( mpi%irank == 0 ) then
+      if( input%preconditioning_param /= 0 ) then
+        resDen%pw(1:stars%ng3,1) = resDen%pw(1:stars%ng3,1) - input%preconditioning_param ** 2 / fpi_const * vYukawa%pw(1:stars%ng3,1)
+        do n = 1, atoms%ntype
+          do lh = 0, sphhar%nlhd
+            resDen%mt(1:atoms%jri(n),lh,n,1) = resDen%mt(1:atoms%jri(n),lh,n,1) &
+                    - input%preconditioning_param ** 2 / fpi_const &
+                    * vYukawa%mt(1:atoms%jri(n),lh,n,1) * atoms%rmsh(1:atoms%jri(n),n) ** 2
+          end do
+        end do
+        if( input%jspins == 2 ) call resDen%ChargeAndMagnetisationToSpins()
+        call brysh1( input, stars, atoms, sphhar, noco, vacuum, sym, oneD, &
+                     intfac, vacfac, resDen, nmap, nmaph, mapmt, mapvac, mapvac2, fsm )
+      end if
+    ! end of preconditioner
+
+
+    !mixing of the densities
+      IF (input%imix.EQ.0) THEN
+         CALL stmix(atoms,input,noco, nmap,nmaph,fsm, sm)
       ELSE
-         mmap = mmap + 7 * 7 * 2 * atoms%n_u * input%jspins ! add 7*7 complex numbers per atoms%n_u and spin
+         CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
+                      hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
+
+!        Replace the broyden call above by the commented metric and broyden2 calls
+!        below to switch on the continuous restart of the Broyden method.
+         ! Apply metric w to sm and store in smMet:  w |sm>
+!         CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
+!                     mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
+!  
+!         CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
+!                       hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
       END IF
-   ELSE
-      atoms%n_u = 0
-   END IF
-   ! LDA+U (end)
-
-   ALLOCATE (sm(mmap),fsm(mmap))
-   ALLOCATE (smMet(mmap),fmMet(mmap))
-   dist(:) = 0.0
-
-   !determine type of mixing:
-   !imix=0:straight, imix=o broyden first, imix=5:broyden second
-   !imix=:generalozed anderson mixing
-   IF (input%imix.EQ.0) THEN
-      WRITE (16,FMT='(a,2f10.5)') 'STRAIGHT MIXING',input%alpha
-   ELSE IF (input%imix.EQ.3) THEN
-      WRITE (16,FMT='(a,f10.5)') 'BROYDEN FIRST MIXING',input%alpha
-   ELSE IF (input%imix.EQ.5) THEN
-      WRITE (16,FMT='(a,f10.5)') 'BROYDEN SECOND MIXING',input%alpha
-   ELSE IF (input%imix.EQ.7) THEN
-      WRITE (16,FMT='(a,f10.5)') 'ANDERSON GENERALIZED',input%alpha
-   ELSE
-      CALL juDFT_error("mix: input%imix =/= 0,3,5,7 ",calledby ="mix")
-   END IF
-
-   IF (input%jspins.EQ.2.AND.input%imix.NE.0) THEN
-      WRITE(6,'(''WARNING : for QUASI-NEWTON METHODS SPINF=1'')')
-   END IF
-
-   !put input charge density into array sm
-
-   !(in the spin polarized case the arrays sm and fsm consist of spin up and spin down densities)
-   CALL brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD,&
-               intfac,vacfac,inDen,nmap,nmaph,mapmt,mapvac,mapvac2,sm) 
-
-   !put output charge density into array fsm
-   CALL brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD,&
-               intfac,vacfac,outDen,nmap,nmaph,mapmt,mapvac,mapvac2,fsm)
-
-   !store the difference fsm - sm in fsm
-   fsm(:nmap) = fsm(:nmap) - sm(:nmap)
-
-   l_pot = .FALSE.
-   ! Apply metric w to fsm and store in fmMet:  w |fsm>
-   CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
-               mmap,nmaph,mapmt,mapvac2,fsm,fmMet,l_pot)
-
-   !mixing of the densities
-   IF (input%imix.EQ.0) THEN
-      CALL stmix(atoms,input,noco, nmap,nmaph,fsm, sm)
-   ELSE
-      CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
-                   hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
-
-!     Replace the broyden call above by the commented metric and broyden2 calls
-!     below to switch on the continuous restart of the Broyden method.
-      ! Apply metric w to sm and store in smMet:  w |sm>
+
+      !initiatlize mixed density and extract it with brysh2 call
+      inDen%mmpMat = CMPLX(0.0,0.0)
+
+      CALL brysh2(input,stars,atoms,sphhar,noco,vacuum,sym,sm,oneD,inDen) 
+
+      !calculate the distance of charge densities...
+
+      !induce metric in fsm use sm as an output array: |sm> = w |fsm>
 !      CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
-!                  mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
-!
-!      CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
-!                    hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
-   END IF
-
-   !initiatlize mixed density and extract it with brysh2 call
-   inDen%mmpMat = CMPLX(0.0,0.0)
-
-   CALL brysh2(input,stars,atoms,sphhar,noco,vacuum,sym,sm,oneD,inDen) 
-
-   !calculate the distance of charge densities...
-
-   !induce metric in fsm use sm as an output array: |sm> = w |fsm>
-!   CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
-!               mmap,nmaph,mapmt,mapvac2,fsm, sm)
-
-   !calculate the charge density distance for each spin
-   IF(hybrid%l_calhf) THEN
-      CALL openXMLElement('densityConvergence',(/'units  ','comment'/),(/'me/bohr^3','HF       '/))
-   ELSE
-      CALL openXMLElement('densityConvergence',(/'units'/),(/'me/bohr^3'/))
-   END IF
-
-   DO js = 1,input%jspins
-      dist(js) = CPP_BLAS_sdot(nmaph,fsm(nmaph*(js-1)+1),1, fmMet(nmaph*(js-1)+1),1)
-
-      attributes = ''
-      WRITE(attributes(1),'(i0)') js
-      WRITE(attributes(2),'(f20.10)') 1000*SQRT(ABS(dist(js)/cell%vol))
-      CALL writeXMLElementForm('chargeDensity',(/'spin    ','distance'/),attributes,reshape((/4,8,1,20/),(/2,2/)))
-      IF( hybrid%l_calhf ) THEN
-         WRITE (16,FMT=7901) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
-         WRITE ( 6,FMT=7901) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
-      ELSE
-         WRITE (16,FMT=7900) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
-         WRITE ( 6,FMT=7900) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
-      END IF
-   END DO
-   IF (noco%l_noco) dist(6) = CPP_BLAS_sdot((nmap-2*nmaph), fsm(nmaph*2+1),1,fmMet(nmaph*2+1),1)
-   IF (noco%l_noco) WRITE (6,FMT=7900) 3,inDen%iter,1000*SQRT(ABS(dist(6)/cell%vol))
-
-   !calculate the distance of total charge and spin density
-   !|rho/m(o) - rho/m(i)| = |rh1(o) -rh1(i)|+ |rh2(o) -rh2(i)| +/_
-   !                        +/_2<rh2(o) -rh2(i)|rh1(o) -rh1(i)>
-   IF (input%jspins.EQ.2) THEN
-      dist(3) = CPP_BLAS_sdot(nmaph,fsm,1,fmMet(nmaph+1),1)
-      dist(4) = dist(1) + dist(2) + 2.0e0*dist(3)
-      dist(5) = dist(1) + dist(2) - 2.0e0*dist(3)
-      CALL writeXMLElementFormPoly('overallChargeDensity',(/'distance'/),&
-                                   (/1000*SQRT(ABS(dist(4)/cell%vol))/),reshape((/10,20/),(/1,2/)))
-      CALL writeXMLElementFormPoly('spinDensity',(/'distance'/),&
-                                   (/1000*SQRT(ABS(dist(5)/cell%vol))/),reshape((/19,20/),(/1,2/)))
-      IF( hybrid%l_calhf ) THEN
-         WRITE (16,FMT=8001) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
-         WRITE (16,FMT=8011) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
-         WRITE ( 6,FMT=8001) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
-         WRITE ( 6,FMT=8011) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
+!                  mmap,nmaph,mapmt,mapvac2,fsm, sm)
+
+      !calculate the charge density distance for each spin
+      IF(hybrid%l_calhf) THEN
+         CALL openXMLElement('densityConvergence',(/'units  ','comment'/),(/'me/bohr^3','HF       '/))
       ELSE
-         WRITE (16,FMT=8000) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
-         WRITE (16,FMT=8010) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
-         WRITE ( 6,FMT=8000) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
-         WRITE ( 6,FMT=8010) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
+         CALL openXMLElement('densityConvergence',(/'units'/),(/'me/bohr^3'/))
       END IF
 
-      !dist/vol should always be >= 0 ,
-      !but for dist=0 numerically you might obtain dist/vol < 0
-      !(e.g. when calculating non-magnetic systems with jspins=2).
-   END IF
-   results%last_distance=maxval(1000*SQRT(ABS(dist/cell%vol)))
-   DEALLOCATE (sm,fsm,smMet,fmMet)
-   CALL closeXMLElement('densityConvergence')
+      DO js = 1,input%jspins
+         dist(js) = CPP_BLAS_sdot(nmaph,fsm(nmaph*(js-1)+1),1, fmMet(nmaph*(js-1)+1),1)
+
+         attributes = ''
+         WRITE(attributes(1),'(i0)') js
+         WRITE(attributes(2),'(f20.10)') 1000*SQRT(ABS(dist(js)/cell%vol))
+         CALL writeXMLElementForm('chargeDensity',(/'spin    ','distance'/),attributes,reshape((/4,8,1,20/),(/2,2/)))
+         IF( hybrid%l_calhf ) THEN
+            WRITE (16,FMT=7901) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
+            WRITE ( 6,FMT=7901) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
+         ELSE
+            WRITE (16,FMT=7900) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
+            WRITE ( 6,FMT=7900) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
+         END IF
+      END DO
+      IF (noco%l_noco) dist(6) = CPP_BLAS_sdot((nmap-2*nmaph), fsm(nmaph*2+1),1,fmMet(nmaph*2+1),1)
+      IF (noco%l_noco) WRITE (6,FMT=7900) 3,inDen%iter,1000*SQRT(ABS(dist(6)/cell%vol))
+
+      !calculate the distance of total charge and spin density
+      !|rho/m(o) - rho/m(i)| = |rh1(o) -rh1(i)|+ |rh2(o) -rh2(i)| +/_
+      !                        +/_2<rh2(o) -rh2(i)|rh1(o) -rh1(i)>
+      IF (input%jspins.EQ.2) THEN
+         dist(3) = CPP_BLAS_sdot(nmaph,fsm,1,fmMet(nmaph+1),1)
+         dist(4) = dist(1) + dist(2) + 2.0e0*dist(3)
+         dist(5) = dist(1) + dist(2) - 2.0e0*dist(3)
+         CALL writeXMLElementFormPoly('overallChargeDensity',(/'distance'/),&
+                                      (/1000*SQRT(ABS(dist(4)/cell%vol))/),reshape((/10,20/),(/1,2/)))
+         CALL writeXMLElementFormPoly('spinDensity',(/'distance'/),&
+                                      (/1000*SQRT(ABS(dist(5)/cell%vol))/),reshape((/19,20/),(/1,2/)))
+         IF( hybrid%l_calhf ) THEN
+            WRITE (16,FMT=8001) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
+            WRITE (16,FMT=8011) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
+            WRITE ( 6,FMT=8001) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
+            WRITE ( 6,FMT=8011) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
+         ELSE
+            WRITE (16,FMT=8000) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
+            WRITE (16,FMT=8010) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
+            WRITE ( 6,FMT=8000) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
+            WRITE ( 6,FMT=8010) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
+         END IF
+
+         !dist/vol should always be >= 0 ,
+         !but for dist=0 numerically you might obtain dist/vol < 0
+         !(e.g. when calculating non-magnetic systems with jspins=2).
+      END IF
+      results%last_distance=maxval(1000*SQRT(ABS(dist/cell%vol)))
+      DEALLOCATE (sm,fsm,smMet,fmMet)
+      CALL closeXMLElement('densityConvergence')
 
-   !fix charge of the new density
-   CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false., fix)
+      !fix charge of the new density
+      CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false., fix)
 
-   IF(atoms%n_u.NE.n_u_keep) THEN
-      inDen%mmpMat = n_mmpTemp
-   END IF
+      IF(atoms%n_u.NE.n_u_keep) THEN
+         inDen%mmpMat = n_mmpTemp
+      END IF
 
-   atoms%n_u=n_u_keep
+      atoms%n_u=n_u_keep
 
-   IF(vacuum%nvac.EQ.1) THEN
-      inDen%vacz(:,2,:) = inDen%vacz(:,1,:)
-      IF (sym%invs) THEN
-         inDen%vacxy(:,:,2,:) = CONJG(inDen%vacxy(:,:,1,:))
-      ELSE
-         inDen%vacxy(:,:,2,:) = inDen%vacxy(:,:,1,:)
+      IF(vacuum%nvac.EQ.1) THEN
+         inDen%vacz(:,2,:) = inDen%vacz(:,1,:)
+         IF (sym%invs) THEN
+            inDen%vacxy(:,:,2,:) = CONJG(inDen%vacxy(:,:,1,:))
+         ELSE
+            inDen%vacxy(:,:,2,:) = inDen%vacxy(:,:,1,:)
+         END IF
       END IF
-   END IF
 
-   IF (atoms%n_u > 0) THEN
-      IF (.NOT.l_densityMatrixPresent) THEN
-         inDen%mmpMat(:,:,:,:) = outDen%mmpMat(:,:,:,:)
-         CALL resetBroydenHistory()
-      END IF
-   ENDIF
+      IF (atoms%n_u > 0) THEN
+         IF (.NOT.l_densityMatrixPresent) THEN
+            inDen%mmpMat(:,:,:,:) = outDen%mmpMat(:,:,:,:)
+            CALL resetBroydenHistory()
+         END IF
+      ENDIF
+
+      !write out mixed density
+      CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
+                        1,results%last_distance,results%ef,.TRUE.,inDen)
 
-   !write out mixed density
-   CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
-                     1,results%last_distance,results%ef,.TRUE.,inDen)
+      inDen%iter = inDen%iter + 1
 
-   inDen%iter = inDen%iter + 1
+      7900 FORMAT (/,'---->    distance of charge densities for spin ',i2,'                 it=',i5,':',f13.6,' me/bohr**3')
+      7901 FORMAT (/,'----> HF distance of charge densities for spin ',i2,'                 it=',i5,':',f13.6,' me/bohr**3')
+      8000 FORMAT (/,'---->    distance of charge densities for it=',i5,':', f13.6,' me/bohr**3')
+      8001 FORMAT (/,'----> HF distance of charge densities for it=',i5,':', f13.6,' me/bohr**3')
+      8010 FORMAT (/,'---->    distance of spin densities for it=',i5,':', f13.6,' me/bohr**3')
+      8011 FORMAT (/,'----> HF distance of spin densities for it=',i5,':', f13.6,' me/bohr**3')
+      8020 FORMAT (4d25.14)
+      8030 FORMAT (10i10)
 
-   7900 FORMAT (/,'---->    distance of charge densities for spin ',i2,'                 it=',i5,':',f13.6,' me/bohr**3')
-   7901 FORMAT (/,'----> HF distance of charge densities for spin ',i2,'                 it=',i5,':',f13.6,' me/bohr**3')
-   8000 FORMAT (/,'---->    distance of charge densities for it=',i5,':', f13.6,' me/bohr**3')
-   8001 FORMAT (/,'----> HF distance of charge densities for it=',i5,':', f13.6,' me/bohr**3')
-   8010 FORMAT (/,'---->    distance of spin densities for it=',i5,':', f13.6,' me/bohr**3')
-   8011 FORMAT (/,'----> HF distance of spin densities for it=',i5,':', f13.6,' me/bohr**3')
-   8020 FORMAT (4d25.14)
-   8030 FORMAT (10i10)
+    end if MPI0_c
 
-END SUBROUTINE mix
+  end subroutine mix
 
-END MODULE m_mix
+end module m_mix
diff --git a/main/vgen.F90 b/main/vgen.F90
index 7d38d9134beae13cb9104f5e4151c8a02e3e8e6d..9c043116ec00b27a64bd32459911d2bd3abcd2b6 100644
--- a/main/vgen.F90
+++ b/main/vgen.F90
@@ -4,7 +4,9 @@
 ! of the MIT license as expressed in the LICENSE file in more detail.
 !--------------------------------------------------------------------------------
 MODULE m_vgen
+
   USE m_juDFT
+
 CONTAINS
   !> FLAPW potential generator                           
   !! The full potential is generated by the following main steps:
@@ -16,8 +18,11 @@ CONTAINS
   !!     TE_VCOUL  :   charge density-coulomb potential integral
   !!     TE_VEFF:   charge density-effective potential integral
   !!     TE_EXC :   charge density-ex-corr.energy density integral
-  SUBROUTINE vgen(hybrid,field,input,xcpot,DIMENSION, atoms,sphhar,stars,&
-       vacuum,sym,obsolete,cell,oneD,sliceplot,mpi, results,noco,den,vTot,vx,vCoul)
+
+  SUBROUTINE vgen( hybrid, field, input, xcpot, DIMENSION, atoms, sphhar, stars, &
+             vacuum, sym, obsolete, cell, oneD, sliceplot, mpi, results, noco, &
+             den, vTot, vx, vCoul )
+
     USE m_rotate_int_den_to_local
     USE m_bfield
     USE m_vgen_coulomb
@@ -28,71 +33,72 @@ CONTAINS
     USE m_mpi_bc_potden
 #endif
     IMPLICIT NONE
-    TYPE(t_results),INTENT(INOUT)   :: results
-    CLASS(t_xcpot),INTENT(IN)       :: xcpot
-    TYPE(t_hybrid),INTENT(IN)       :: hybrid
-    TYPE(t_mpi),INTENT(IN)          :: mpi
-    TYPE(t_dimension),INTENT(IN)    :: dimension
-    TYPE(t_oneD),INTENT(IN)         :: oneD
-    TYPE(t_obsolete),INTENT(IN)     :: obsolete
-    TYPE(t_sliceplot),INTENT(IN)    :: sliceplot
-    TYPE(t_input),INTENT(IN)        :: input
-    TYPE(t_field),INTENT(INOUT)     :: field  !efield can be modified
-    TYPE(t_vacuum),INTENT(IN)       :: vacuum
-    TYPE(t_noco),INTENT(IN)         :: noco
-    TYPE(t_sym),INTENT(IN)          :: sym
-    TYPE(t_stars),INTENT(IN)        :: stars
-    TYPE(t_cell),INTENT(IN)         :: cell
-    TYPE(t_sphhar),INTENT(IN)       :: sphhar
-    TYPE(t_atoms),INTENT(IN)        :: atoms 
-    TYPE(t_potden), INTENT(INOUT)   :: den
-    TYPE(t_potden),INTENT(INOUT)    :: vTot,vx,vCoul
-    !     ..
-
-    TYPE(t_potden) :: workden,denRot
+
+    TYPE(t_results),   INTENT(INOUT)  :: results
+    CLASS(t_xcpot),    INTENT(IN)     :: xcpot
+    TYPE(t_hybrid),    INTENT(IN)     :: hybrid
+    TYPE(t_mpi),       INTENT(IN)     :: mpi
+    TYPE(t_dimension), INTENT(IN)     :: dimension
+    TYPE(t_oneD),      INTENT(IN)     :: oneD
+    TYPE(t_obsolete),  INTENT(IN)     :: obsolete
+    TYPE(t_sliceplot), INTENT(IN)     :: sliceplot
+    TYPE(t_input),     INTENT(IN)     :: input
+    TYPE(t_field),     INTENT(INOUT)  :: field  !efield can be modified
+    TYPE(t_vacuum),    INTENT(IN)     :: vacuum
+    TYPE(t_noco),      INTENT(IN)     :: noco
+    TYPE(t_sym),       INTENT(IN)     :: sym
+    TYPE(t_stars),     INTENT(IN)     :: stars
+    TYPE(t_cell),      INTENT(IN)     :: cell
+    TYPE(t_sphhar),    INTENT(IN)     :: sphhar
+    TYPE(t_atoms),     INTENT(IN)     :: atoms 
+    TYPE(t_potden),    INTENT(INOUT)  :: den
+    TYPE(t_potden),    INTENT(INOUT)  :: vTot,vx,vCoul
+
+    TYPE(t_potden)                    :: workden,denRot
 
     if (mpi%irank==0) WRITE (6,FMT=8000)
 8000 FORMAT (/,/,t10,' p o t e n t i a l   g e n e r a t o r',/)
 
-    
     CALL vTot%resetPotDen()
     CALL vCoul%resetPotDen()
     CALL vx%resetPotDen()
-    ALLOCATE(vx%pw_w,vTot%pw_w,mold=vTot%pw)
-    ALLOCATE(vCoul%pw_w(SIZE(den%pw,1),1))
+    ALLOCATE( vx%pw_w, vTot%pw_w, mold=vTot%pw )
+    ALLOCATE( vCoul%pw_w(SIZE(den%pw,1),1) )
 
-    CALL workDen%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,0)
+    CALL workDen%init( stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, 0 )
 
     !sum up both spins in den into workden
-    CALL den%sum_both_spin(workden)
-    
-    CALL vgen_coulomb(1,mpi,DIMENSION,oneD,input,field,vacuum,sym,stars,cell,sphhar,atoms,workden,vCoul,results)
+    CALL den%sum_both_spin( workden )
+   
+    CALL vgen_coulomb( 1, mpi, DIMENSION, oneD, input, field, vacuum, sym, stars, cell, &
+         sphhar, atoms, workden, vCoul, results )
 
-    CALL vCoul%copy_both_spin(vTot)
+    CALL vCoul%copy_both_spin( vTot )
 
     IF (noco%l_noco) THEN
-       CALL denRot%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,0)
+       CALL denRot%init( stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, 0 )
        denRot=den
-       CALL rotate_int_den_to_local(DIMENSION,sym,stars,atoms,sphhar,vacuum,cell,input,&
-            noco,oneD,denRot)
+       CALL rotate_int_den_to_local( DIMENSION, sym, stars, atoms, sphhar, vacuum, cell, input, &
+            noco, oneD, denRot )
     ENDIF
 
-    call vgen_xcpot(hybrid,input,xcpot,DIMENSION, atoms,sphhar,stars,&
-       vacuum,sym, obsolete,cell,oneD,sliceplot,mpi,noco,den,denRot,vTot,vx,results)
+    call vgen_xcpot( hybrid, input, xcpot, DIMENSION, atoms, sphhar, stars, &
+         vacuum, sym, obsolete, cell, oneD, sliceplot, mpi, noco, den, denRot, vTot, vx, results )
 
     !ToDo, check if this is needed for more potentials as well...
-    CALL vgen_finalize(atoms,stars,vacuum,sym,noco,input,vTot,denRot)
-    DEALLOCATE(vcoul%pw_w,vx%pw_w)
+    CALL vgen_finalize( atoms, stars, vacuum, sym, noco, input, vTot, denRot )
+    DEALLOCATE( vcoul%pw_w, vx%pw_w )
 
     
-    CALL bfield(input,noco,atoms,field,vTot)
+    CALL bfield( input, noco, atoms, field, vTot )
     
     ! broadcast potentials
 #ifdef CPP_MPI
-    CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vTot)
-    CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vCoul)
-    CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vx)
+    CALL mpi_bc_potden( mpi, stars, sphhar, atoms, input, vacuum, oneD, noco, vTot )
+    CALL mpi_bc_potden( mpi, stars, sphhar, atoms, input, vacuum, oneD, noco, vCoul )
+    CALL mpi_bc_potden( mpi, stars, sphhar, atoms, input, vacuum, oneD, noco, vx )
 #endif
 
   END SUBROUTINE vgen
+
 END MODULE m_vgen
diff --git a/math/CMakeLists.txt b/math/CMakeLists.txt
index 630b2b66028c6ec0112c3ede4d1738cf69be7340..b73bab558219efcdd53528d66cf73a6c20d89c77 100644
--- a/math/CMakeLists.txt
+++ b/math/CMakeLists.txt
@@ -29,6 +29,8 @@ math/differentiate.f90
 math/fft2d.F90
 math/fft3d.f90
 math/fft_interface.F90
+math/SphBessel.f90
+math/DoubleFactorial.f90
 )
 if (FLEUR_USE_FFTMKL)
    set(fleur_F90 ${fleur_F90} math/mkl_dfti.f90)
diff --git a/math/DoubleFactorial.f90 b/math/DoubleFactorial.f90
new file mode 100644
index 0000000000000000000000000000000000000000..de463e36bcc5a028116cf13fadf9743c1e04d67e
--- /dev/null
+++ b/math/DoubleFactorial.f90
@@ -0,0 +1,27 @@
+module m_DoubleFactorial
+
+implicit none
+
+
+contains
+
+  
+real(kind=8) function DoubleFactorial( n_upper, n_lower )
+! calculates ( 2 * n_upper + 1 ) !! / ( 2 * n_lower + 1 ) !! or just ( 2 * n_upper + 1 ) !!, if n_lower is not present
+
+  integer           :: n_upper
+  integer, optional :: n_lower
+  integer           :: i, i_lower
+
+  i_lower = 1
+  if( present(n_lower) ) i_lower = n_lower + 1
+
+  DoubleFactorial = 1.
+  do i = i_lower, n_upper
+    DoubleFactorial = DoubleFactorial * ( 2 * i + 1 )
+  end do
+
+end function DoubleFactorial
+
+
+end module m_DoubleFactorial
diff --git a/math/SphBessel.f90 b/math/SphBessel.f90
new file mode 100644
index 0000000000000000000000000000000000000000..2f24db182935e84e23a3e8b6fed9805d7f4d08ca
--- /dev/null
+++ b/math/SphBessel.f90
@@ -0,0 +1,220 @@
+!--------------------------------------------------------------------------------
+! 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_SphBessel
+
+  !-------------------------------------------------------------------------
+  ! SphBessel calculates spherical Bessel functions of the first, 
+  ! second and third kind (Bessel, Neumann and Hankel functions).
+  ! ModSphBessel calculates modified spherical Bessel functions
+  ! of the first and second kind.
+  !
+  ! jl  :          spherical Bessel function of the first  kind (Bessel)
+  ! nl  :          spherical Bessel function of the second kind (Neumann)
+  ! hl  :          spherical Bessel function of the third  kind (Hankel)
+  ! il  : modified spherical Bessel function of the first  kind
+  ! kl  : modified spherical Bessel function of the second kind
+  !
+  ! z   : Bessel functions are calculated for this value
+  ! lmax: Bessel functions are calculated for all the indices l
+  !       from 0 to lmax
+  !
+  ! intent(in):
+  ! z   : complex or real scalar
+  ! lmax: integer
+  ! 
+  ! intent(out):
+  ! * SphBessel( jl, nl, hl, z, lmax )
+  ! jl:   complex or real, dimension(0:lmax)
+  ! nl:   complex or real, dimension(0:lmax)
+  ! hl:   complex,         dimension(0:lmax)
+  ! * ModSphBessel( il, kl, z, lmax )
+  ! il:   complex or real, dimension(0:lmax)
+  ! kl:   complex or real, dimension(0:lmax)
+  ! 
+  ! All subroutines are pure and therefore can be called for a range of 
+  ! z-values concurrently, f.e. this way:
+  ! allocate( il(0:lmax, size(z)), kl(0:lmax, size(z)) )
+  ! do concurrent (i = 1: size(z))
+  !   call ModSphBessel( il(:,i), kl(:,i), z(i), lmax )
+  ! end do
+  !
+  ! details on implementation:
+  ! For |z| <= 1 the taylor expansions of jl and nl are used.
+  ! For |z| >  1 the explicit expressions for hl(+), hl(-) are used.
+  ! For modified spherical Bessel functions il and kl the relations
+  !                   il(z) =  I^{-l} * jl(I*z)
+  !                   kl(z) = -I^{l}  * hl(I*z)
+  ! are used.
+  !
+  ! authors:
+  ! originally written by             R. Zeller (1990)
+  ! modernised and extended by        M. Hinzen (2016)
+  !-------------------------------------------------------------------------
+
+  implicit none
+
+  complex,  parameter  :: CI = (0.0, 1.0)
+
+
+  interface SphBessel
+    module procedure :: SphBesselComplex, SphBesselReal
+  end interface
+
+  interface ModSphBessel
+    ! variant Complex2 takes workspace as an argument.
+    ! this is not possible for the subroutine working on reals.
+    module procedure :: ModSphBesselComplex, ModSphBesselReal, ModSphBesselComplex2
+  end interface
+
+
+contains
+
+
+  pure subroutine SphBesselComplex ( jl, nl, hl, z, lmax )
+
+    complex,                    intent(in)  :: z
+    integer,                    intent(in)  :: lmax
+    complex, dimension(0:lmax), intent(out) :: jl, nl, hl
+
+    complex                                 :: termj, termn, z2, zj, zn
+    real                                    :: rl, rn
+    real,    dimension(0:lmax)              :: rnm
+    integer                                 :: l, m, n
+
+
+    zj = 1.0
+    zn = 1.0 / z
+    z2 = z * z
+    jl(:) = 1.0
+    nl(:) = 1.0
+    if ( abs( z ) < lmax + 1.0 ) then
+      SERIAL_L_LOOP: do l = 0, lmax
+        rl = l + l
+        termj = 1.0
+        termn = 1.0
+        EXPANSION: do n = 1, 25
+          rn = n + n
+          termj = -termj / ( rl + rn + 1.0 ) / rn * z2
+          termn =  termn / ( rl - rn + 1.0 ) / rn * z2
+          jl(l) = jl(l) + termj
+          nl(l) = nl(l) + termn
+        end do EXPANSION
+        jl(l) =  jl(l) * zj
+        nl(l) = -nl(l) * zn
+        hl(l) =  jl(l) + nl(l) * CI
+        zj = zj * z / ( rl + 3.0 )
+        zn = zn / z * ( rl + 1.0 )
+      end do SERIAL_L_LOOP
+    end if
+
+    rnm(:) = 1.0
+    PARALLEL_L_LOOP: do concurrent (l = 0: lmax)
+      if ( abs( z ) >= l + 1.0 ) then
+        hl(l) = 0.0
+        nl(l) = 0.0
+        SERIAL_M_LOOP: do m = 0, l
+          hl(l) = hl(l) + (-1) ** m * rnm(l)
+          nl(l) = nl(l) + rnm(l)
+          rnm(l) = rnm(l) / ( m + 1.0 ) * ( l * ( l + 1 ) - m * ( m + 1 ) ) / ( CI * ( z + z ) )
+        end do SERIAL_M_LOOP
+        hl(l) = hl(l) * (-CI) ** l * exp(  CI * z ) / (  CI * z )
+        nl(l) = nl(l) *   CI  ** l * exp( -CI * z ) / ( -CI * z )
+        jl(l) = ( hl(l) + nl(l) ) / 2.0
+        nl(l) = ( hl(l) - jl(l) ) * (-CI)
+      end if
+    end do PARALLEL_L_LOOP
+
+  end subroutine SphBesselComplex
+
+
+
+  pure subroutine SphBesselReal ( jl, nl, hl, x, lmax )
+
+    real,                       intent(in)  :: x
+    integer,                    intent(in)  :: lmax
+    real,    dimension(0:lmax), intent(out) :: jl, nl
+    complex, dimension(0:lmax), intent(out) :: hl
+
+    complex, dimension(0:lmax)              :: jl_complex, nl_complex
+    complex                                 :: z
+
+
+    z = x           ! internal conversion from real to complex
+
+    call SphBesselComplex( jl_complex, nl_complex, hl, z, lmax )
+
+    jl = jl_complex ! internal conversion from complex to real
+    nl = nl_complex ! internal conversion from complex to real
+
+  end subroutine SphBesselReal
+
+
+
+  pure subroutine ModSphBesselComplex ( il, kl, z, lmax )
+
+    complex,                    intent(in)  :: z
+    integer,                    intent(in)  :: lmax
+    complex, dimension(0:lmax), intent(out) :: il, kl
+
+    complex, dimension(0:lmax)              :: nl
+    integer                                 :: l 
+
+
+    call SphBesselComplex( il, nl, kl, CI * z, lmax )
+
+    do l = 0, lmax
+      il(l) = (-CI) ** l * il(l)
+      kl(l) = - CI  ** l * kl(l)
+    end do     
+
+  end subroutine ModSphBesselComplex
+
+
+  !another implementation of ModSphBesselComplex, where nl is allocated outside for performance reasons
+  pure subroutine ModSphBesselComplex2 ( il, kl, nl, z, lmax )
+
+    complex,                    intent(in)  :: z
+    integer,                    intent(in)  :: lmax
+    complex, dimension(0:lmax), intent(out) :: il, kl, nl
+
+    integer                                 :: l 
+
+
+    call SphBesselComplex( il, nl, kl, CI * z, lmax )
+
+    do l = 0, lmax
+      il(l) = (-CI) ** l * il(l)
+      kl(l) = - CI  ** l * kl(l)
+    end do     
+
+  end subroutine ModSphBesselComplex2
+
+
+
+  pure subroutine ModSphBesselReal ( il, kl, x, lmax )
+
+    real,                       intent(in)  :: x
+    integer,                    intent(in)  :: lmax
+    real,    dimension(0:lmax), intent(out) :: il, kl
+
+    complex, dimension(0:lmax)              :: jl, nl, hl
+    integer                                 :: l 
+    complex                                 :: z
+
+
+    z = CI * x
+    call SphBesselComplex( jl, nl, hl, z, lmax )
+
+    do l = 0, lmax
+      il(l) = (-CI) ** l * jl(l)
+      kl(l) = - CI  ** l * hl(l)
+    end do     
+
+  end subroutine ModSphBesselReal
+
+
+end module m_SphBessel
diff --git a/mpi/CMakeLists.txt b/mpi/CMakeLists.txt
index fff52398395bf55c734e55aeee9bb921d7f991da..0adec8ff692422d7419d36a4f48e8e6cfe1e4e36 100644
--- a/mpi/CMakeLists.txt
+++ b/mpi/CMakeLists.txt
@@ -11,6 +11,7 @@ if (${FLEUR_USE_MPI})
    mpi/mpi_bc_st.F90
    mpi/mpi_bc_pot.F90
    mpi/mpi_col_den.F90
+   mpi/mpi_reduce_potden.F90
    mpi/mpi_make_groups.F90
    mpi/mpi_dist_forcetheorem.F90
 )
diff --git a/mpi/mpi_bc_potden.F90 b/mpi/mpi_bc_potden.F90
index c512eecaf665b25a93bc68d9f783bb18ad032427..07ca8a0d520e73271250ec62d222b352d1df33c6 100644
--- a/mpi/mpi_bc_potden.F90
+++ b/mpi/mpi_bc_potden.F90
@@ -27,6 +27,7 @@ CONTAINS
    LOGICAL :: l_nocoAlloc, l_denMatAlloc, l_vaczAlloc, l_pw_wAlloc
 
    CALL MPI_BCAST(potden%iter,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(potden%potdenType,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
 
    l_nocoAlloc = .FALSE.
    l_denMatAlloc = .FALSE.
@@ -51,7 +52,7 @@ CONTAINS
    CALL MPI_BCAST(potden%pw,n,MPI_DOUBLE_COMPLEX,0,mpi%mpi_comm,ierr)
 
    n = atoms%jmtd * (sphhar%nlhd+1) * atoms%ntype * input%jspins
-   CALL MPI_BCAST(potden%mt,n,MPI_DOUBLE,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(potden%mt,n,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
 
    IF (l_pw_wAlloc) THEN
       n = stars%ng3 * SIZE(potden%pw_w,2)
@@ -60,7 +61,7 @@ CONTAINS
 
    IF (l_vaczAlloc) THEN
       n = vacuum%nmzd * 2 * SIZE(potden%vacz,3)
-      CALL MPI_BCAST(potden%vacz,n,MPI_DOUBLE,0,mpi%mpi_comm,ierr)
+      CALL MPI_BCAST(potden%vacz,n,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
 
       n = vacuum%nmzxyd * (stars%ng2-1) * 2 * SIZE(potden%vacxy,4)
       CALL MPI_BCAST(potden%vacxy,n,MPI_DOUBLE_COMPLEX,0,mpi%mpi_comm,ierr)
diff --git a/mpi/mpi_reduce_potden.F90 b/mpi/mpi_reduce_potden.F90
new file mode 100644
index 0000000000000000000000000000000000000000..61b862e5c995012d9ed201ff7bcdfb32306598f0
--- /dev/null
+++ b/mpi/mpi_reduce_potden.F90
@@ -0,0 +1,90 @@
+!--------------------------------------------------------------------------------
+! 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_mpi_reduce_potden
+
+CONTAINS
+
+  SUBROUTINE mpi_reduce_potden( mpi, stars, sphhar, atoms, input, vacuum, oneD, noco, potden )
+
+    ! It is assumed that, if some quantity is allocated for some mpi rank, that it is also allocated on mpi rank 0. 
+
+#include"cpp_double.h"
+    USE m_types
+    USE m_constants
+    USE m_juDFT
+    IMPLICIT NONE
+
+    TYPE(t_mpi),     INTENT(IN)     :: mpi
+    TYPE(t_oneD),    INTENT(IN)     :: oneD
+    TYPE(t_input),   INTENT(IN)     :: input
+    TYPE(t_vacuum),  INTENT(IN)     :: vacuum
+    TYPE(t_noco),    INTENT(IN)     :: noco
+    TYPE(t_stars),   INTENT(IN)     :: stars
+    TYPE(t_sphhar),  INTENT(IN)     :: sphhar
+    TYPE(t_atoms),   INTENT(IN)     :: atoms
+    TYPE(t_potden),  INTENT(INOUT)  :: potden
+    INCLUDE 'mpif.h'
+    
+    INTEGER              :: n
+    INTEGER              :: ierr(3)
+    REAL,    ALLOCATABLE :: r_b(:)
+    
+    EXTERNAL CPP_BLAS_scopy,CPP_BLAS_ccopy,MPI_REDUCE
+
+    ! reduce pw
+    n = stars%ng3 * size( potden%pw, 2 )
+    allocate( r_b(n) )
+    call MPI_REDUCE( potden%pw, r_b, n, MPI_DOUBLE_COMPLEX, MPI_SUM, 0, mpi%mpi_comm, ierr )
+    if( mpi%irank == 0 ) call CPP_BLAS_ccopy( n, r_b, 1, potden%pw, 1 )
+    deallocate( r_b )
+
+    ! reduce mt
+    n = atoms%jmtd * ( sphhar%nlhd + 1 ) * atoms%ntype * input%jspins
+    allocate( r_b(n) )
+    call MPI_REDUCE( potden%mt, r_b, n, MPI_DOUBLE_PRECISION, MPI_SUM, 0, mpi%mpi_comm, ierr )
+    if( mpi%irank == 0 ) call CPP_BLAS_scopy( n, r_b, 1, potden%mt, 1 )
+    deallocate( r_b )
+
+    ! reduce pw_w
+    if( allocated( potden%pw_w ) ) then
+      n = stars%ng3 * size( potden%pw_w, 2 )
+      allocate( r_b(n) )
+      call MPI_REDUCE( potden%pw_w, r_b, n, MPI_DOUBLE_COMPLEX, MPI_SUM, 0, mpi%mpi_comm, ierr )
+      if( mpi%irank == 0 ) call CPP_BLAS_ccopy( n, r_b, 1, potden%pw_w, 1 )
+      deallocate( r_b )
+    end if
+
+    ! reduce vacz
+    if( allocated( potden%vacz ) ) then
+      n = vacuum%nmzd * 2 * size( potden%vacz, 3 )
+      allocate( r_b(n) )
+      call MPI_REDUCE( potden%vacz, r_b, n, MPI_DOUBLE_PRECISION, MPI_SUM, 0, mpi%mpi_comm, ierr )
+      if( mpi%irank == 0 ) call CPP_BLAS_scopy( n, r_b, 1, potden%vacz, 1 )
+      deallocate( r_b )
+    end if
+
+    ! reduce vacxy
+    if( allocated( potden%vacxy ) ) then
+      n = vacuum%nmzxyd * ( stars%ng2 - 1 ) * 2 * size( potden%vacxy, 4 )
+      allocate( r_b(n) )
+      call MPI_REDUCE( potden%vacxy, r_b, n, MPI_DOUBLE_COMPLEX, MPI_SUM, 0, mpi%mpi_comm, ierr )
+      if( mpi%irank == 0 ) call CPP_BLAS_ccopy( n, r_b, 1, potden%vacxy, 1 )
+      deallocate( r_b )
+    end if
+
+    ! reduce mmpMat
+    if( allocated( potden%mmpMat ) ) then
+      n = size( potden%mmpMat, 1 ) * size( potden%mmpMat, 2 ) * size( potden%mmpMat, 3 ) * size( potden%mmpMat, 4 )
+      allocate( r_b(n) )
+      call MPI_REDUCE( potden%mmpMat, r_b, n, MPI_DOUBLE_COMPLEX, MPI_SUM, 0, mpi%mpi_comm, ierr )
+      if( mpi%irank == 0 ) call CPP_BLAS_ccopy( n, r_b, 1, potden%mmpMat, 1 )
+      deallocate( r_b )
+    end if
+
+  END SUBROUTINE mpi_reduce_potden
+
+END MODULE m_mpi_reduce_potden
diff --git a/rdmft/rdmft.F90 b/rdmft/rdmft.F90
index d5c9c682cd9280cd135ac827f0bf0db45ebc6bfc..ceb4d9c605cf52fabb4ed879582293bef2369a75 100644
--- a/rdmft/rdmft.F90
+++ b/rdmft/rdmft.F90
@@ -160,7 +160,8 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
       ! Calculate Coulomb potential for overall density (+including external potential)
       CALL overallDen%sum_both_spin()!workden)
       CALL overallVCoul%resetPotDen()
-      CALL vgen_coulomb(1,mpi,DIMENSION,oneD,input,field,vacuum,sym,stars,cell,sphhar,atoms,overallDen,overallVCoul)
+      CALL vgen_coulomb( 1, mpi, DIMENSION, oneD, input, field, vacuum, sym, stars, cell, &
+           sphhar, atoms, overallDen, overallVCoul )
       CALL convol(stars, overallVCoul%pw_w(:,1), overallVCoul%pw(:,1), stars%ufft)   ! Is there a problem with a second spin?!
 #ifdef CPP_MPI
       CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,overallVCoul)
diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
index f3fcaedab9affade79f90d8538ba9f1c82af83f2..468a4f1feab02e7012a8536c516e4241c854ae00 100644
--- a/tests/CMakeLists.txt
+++ b/tests/CMakeLists.txt
@@ -2,7 +2,7 @@ enable_testing()
 
 set(SerialParallelTests CuBulk CuBulkXML SiLOXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML
 Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML Fe_fccXML
-GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML)
+GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML Fe_Kerker)
 
 set(SerialOnlyTests Fe_bct_LO Fe_bct_LOXML Fe_fcc TiO2eels TiO2eelsXML)
 set(InpgenTests Si_plain Si_plain_explicit Si_full_para)# Si_kpt Si_kden Si_round_trip) 
diff --git a/tests/tests/Fe_Kerker/files/inp.xml b/tests/tests/Fe_Kerker/files/inp.xml
new file mode 100644
index 0000000000000000000000000000000000000000..719c2de8202da550aee2d93afb197790afad1459
--- /dev/null
+++ b/tests/tests/Fe_Kerker/files/inp.xml
@@ -0,0 +1,72 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<fleurInput fleurInputVersion="0.29">
+   <comment>
+      Fe preconditioning testcase                                                     
+   </comment>
+   <calculationSetup>
+      <cutoffs Kmax="3.50000000" Gmax="10.50000000" GmaxXC="8.70000000" numbands="0"/>
+      <scfLoop itmax="3" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".15000000" preconditioning_param="1.2" spinf="2.00000000"/>
+      <coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
+      <magnetism jspins="2" l_noco="F" swsp="F" lflip="F"/>
+      <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
+      <expertModes gw="0" isec1="99" secvar="F"/>
+      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
+      <ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
+      <bzIntegration valenceElectrons="144.00000000" mode="hist" fermiSmearingEnergy=".00100000">
+         <kPointCount count="17" gamma="F"/>
+      </bzIntegration>
+      <energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
+   </calculationSetup>
+   <cell>
+      <symmetryFile filename="sym.out"/>
+      <bulkLattice scale="1.0000000000" latnam="squ">
+         <a1 scale="1.0000000000">5.4200000000</a1>
+         <c scale="1.0000000000">27.0458000000</c>
+      </bulkLattice>
+   </cell>
+   <xcFunctional name="pbe" relativisticCorrections="F"/>
+   <atomSpecies>
+      <species name="Fe-1" element="Fe" atomicNumber="26" coreStates="4" magMom="2.20000000" flipSpin="T">
+         <mtSphere radius="2.29000000" gridPoints="757" logIncrement=".01600000"/>
+         <atomicCutoffs lmax="8" lnonsphr="6"/>
+         <energyParameters s="4" p="4" d="3" f="4"/>
+         <lo type="SCLO" l="0" n="3" eDeriv="0"/>
+         <lo type="SCLO" l="1" n="3" eDeriv="0"/>
+      </species>
+   </atomSpecies>
+   <atomGroups>
+      <atomGroup species="Fe-1">
+         <relPos label="                   1">.0000000000 .0000000000 .0000000000</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </atomGroup>
+      <atomGroup species="Fe-1">
+         <relPos label="                   2">1.000/2.000 1.000/2.000 1.000/10.000</relPos>
+         <relPos label="                   3">1.000/2.000 1.000/2.000 -1.000/10.000</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </atomGroup>
+      <atomGroup species="Fe-1">
+         <relPos label="                   4">.0000000000 .0000000000 1.000/5.000</relPos>
+         <relPos label="                   5">.0000000000 .0000000000 -1.000/5.000</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </atomGroup>
+      <atomGroup species="Fe-1">
+         <relPos label="                   6">1.000/2.000 1.000/2.000 3.000/10.000</relPos>
+         <relPos label="                   7">1.000/2.000 1.000/2.000 -3.000/10.000</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </atomGroup>
+      <atomGroup species="Fe-1">
+         <relPos label="                   8">.0000000000 .0000000000 2.000/5.000</relPos>
+         <relPos label="                   9">.0000000000 .0000000000 -2.000/5.000</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </atomGroup>
+   </atomGroups>
+   <output dos="F" band="F" vacdos="F" slice="F" mcd="F">
+      <checks vchk="F" cdinf="F"/>
+      <densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
+      <vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
+      <plotting iplot="F" score="F" plplot="F"/>
+      <chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
+      <specialOutput eonly="F" bmt="F"/>
+      <magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
+   </output>
+</fleurInput>
diff --git a/tests/tests/Fe_Kerker/files/sym.out b/tests/tests/Fe_Kerker/files/sym.out
new file mode 100644
index 0000000000000000000000000000000000000000..fdc627cc5ea1c3a532ed6a0d5fdcec682015a320
--- /dev/null
+++ b/tests/tests/Fe_Kerker/files/sym.out
@@ -0,0 +1,65 @@
+          16          16 T     ! nop,nop2,symor 
+!  1
+    1    0    0        0.00000
+    0    1    0        0.00000
+    0    0    1        0.00000
+!  2
+   -1    0    0        0.00000
+    0    1    0        0.00000
+    0    0    1        0.00000
+!  3
+    1    0    0        0.00000
+    0   -1    0        0.00000
+    0    0    1        0.00000
+!  4
+   -1    0    0        0.00000
+    0   -1    0        0.00000
+    0    0    1        0.00000
+!  5
+    0   -1    0        0.00000
+   -1    0    0        0.00000
+    0    0    1        0.00000
+!  6
+    0   -1    0        0.00000
+    1    0    0        0.00000
+    0    0    1        0.00000
+!  7
+    0    1    0        0.00000
+   -1    0    0        0.00000
+    0    0    1        0.00000
+!  8
+    0    1    0        0.00000
+    1    0    0        0.00000
+    0    0    1        0.00000
+!  9
+    1    0    0        0.00000
+    0    1    0        0.00000
+    0    0   -1        0.00000
+! 10
+   -1    0    0        0.00000
+    0    1    0        0.00000
+    0    0   -1        0.00000
+! 11
+    1    0    0        0.00000
+    0   -1    0        0.00000
+    0    0   -1        0.00000
+! 12
+   -1    0    0        0.00000
+    0   -1    0        0.00000
+    0    0   -1        0.00000
+! 13
+    0   -1    0        0.00000
+   -1    0    0        0.00000
+    0    0   -1        0.00000
+! 14
+    0   -1    0        0.00000
+    1    0    0        0.00000
+    0    0   -1        0.00000
+! 15
+    0    1    0        0.00000
+   -1    0    0        0.00000
+    0    0   -1        0.00000
+! 16
+    0    1    0        0.00000
+    1    0    0        0.00000
+    0    0   -1        0.00000
diff --git a/tests/tests/Fe_Kerker/test.desc b/tests/tests/Fe_Kerker/test.desc
new file mode 100644
index 0000000000000000000000000000000000000000..91796d438293c44c01d654577f06cfb979be3ad8
--- /dev/null
+++ b/tests/tests/Fe_Kerker/test.desc
@@ -0,0 +1,9 @@
+$test_name="Fleur Fe Kerker XML";
+$test_code="Fleur";
+%test_requirements=("SOC",0);
+$test_stages=1;
+$test_desc=<<EOF
+Test of the Kerker preconditioner with one step:
+1.Generate a starting density and run 3 iterations and compare distance
+EOF
+;
diff --git a/tests/tests/Fe_Kerker/test.run1 b/tests/tests/Fe_Kerker/test.run1
new file mode 100644
index 0000000000000000000000000000000000000000..96be5f322af54bf9f7168b5ccab418b858cfa7a1
--- /dev/null
+++ b/tests/tests/Fe_Kerker/test.run1
@@ -0,0 +1,12 @@
+#juDFT Testscript
+
+jt::copyfile("files/inp.xml",$workdir);
+jt::copyfile("files/sym.out",$workdir);
+
+jt::testrun("$executable",$workdir);
+
+#now test output
+$result=jt::test_grepexists("$workdir/out","it=  3  is completed");
+$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it,"3: *([^ ]*)",9.964,0.001);
+
+jt::stageresult($workdir,$result,"1");
diff --git a/types/types_potden.f90 b/types/types_potden.f90
index d267fe3b100d222f2b9dc99b21d5ffa373848e5f..26cc203dc8e06f16ba94566912d681323e9c7780 100644
--- a/types/types_potden.f90
+++ b/types/types_potden.f90
@@ -35,6 +35,9 @@ MODULE m_types_potden
      GENERIC   :: init=>init_potden_types,init_potden_simple
      PROCEDURE :: copy_both_spin
      PROCEDURE :: sum_both_spin
+     procedure :: SpinsToChargeAndMagnetisation
+     procedure :: ChargeAndMagnetisationToSpins
+     procedure :: Residual
   END TYPE t_potden
 
 CONTAINS
@@ -88,7 +91,71 @@ CONTAINS
        IF (ALLOCATED(that%pw_w).AND.ALLOCATED(this%pw_w)) that%pw_w(:,2)=this%pw_w(:,1)
     END IF
   END SUBROUTINE copy_both_spin
-  
+
+  subroutine SpinsToChargeAndMagnetisation( den )
+    implicit none
+    class(t_potden), intent(inout)    :: den
+    !type(t_potden),  intent(inout) :: charge_magn
+
+    type(t_potden) :: copy
+
+    copy = den
+
+    den%mt(:,0:,:,  1) = copy%mt(:,0:,:,  1) + copy%mt(:,0:,:,  2)
+    den%mt(:,0:,:,  2) = copy%mt(:,0:,:,  1) - copy%mt(:,0:,:,  2)
+    den%pw(:,       1) = copy%pw(:,       1) + copy%pw(:,       2)
+    den%pw(:,       2) = copy%pw(:,       1) - copy%pw(:,       2)
+    den%vacz(:,:,   1) = copy%vacz(:,:,   1) + copy%vacz(:,:,   2)
+    den%vacz(:,:,   2) = copy%vacz(:,:,   1) - copy%vacz(:,:,   2)
+    den%vacxy(:,:,:,1) = copy%vacxy(:,:,:,1) + copy%vacxy(:,:,:,2)
+    den%vacxy(:,:,:,2) = copy%vacxy(:,:,:,1) - copy%vacxy(:,:,:,2)
+
+  end subroutine
+
+  subroutine ChargeAndMagnetisationToSpins( den )
+    implicit none
+    class(t_potden), intent(inout)    :: den
+    !type(t_potden),  intent(inout) :: spins
+
+    type(t_potden) :: copy
+
+    copy = den
+
+    den%mt(:,0:,:,  1) = ( copy%mt(:,0:,:,  1) + copy%mt(:,0:,:,  2) ) / 2
+    den%mt(:,0:,:,  2) = ( copy%mt(:,0:,:,  1) - copy%mt(:,0:,:,  2) ) / 2
+    den%pw(:,       1) = ( copy%pw(:,       1) + copy%pw(:,       2) ) / 2
+    den%pw(:,       2) = ( copy%pw(:,       1) - copy%pw(:,       2) ) / 2
+    den%vacz(:,:,   1) = ( copy%vacz(:,:,   1) + copy%vacz(:,:,   2) ) / 2
+    den%vacz(:,:,   2) = ( copy%vacz(:,:,   1) - copy%vacz(:,:,   2) ) / 2
+    den%vacxy(:,:,:,1) = ( copy%vacxy(:,:,:,1) + copy%vacxy(:,:,:,2) ) / 2
+    den%vacxy(:,:,:,2) = ( copy%vacxy(:,:,:,1) - copy%vacxy(:,:,:,2) ) / 2
+
+  end subroutine
+
+  subroutine Residual( resDen, outDen, inDen )
+    implicit none
+    class(t_potden), intent(in)    :: outDen
+    class(t_potden), intent(in)    ::  inDen
+    class(t_potden), intent(inout) :: resDen
+
+    resDen%iter       = outDen%iter
+    resDen%potdenType = outDen%potdenType
+    resDen%mt         = outDen%mt - inDen%mt
+    resDen%pw         = outDen%pw - inDen%pw
+    resDen%vacz       = outDen%vacz - inDen%vacz
+    resDen%vacxy      = outDen%vacxy - inDen%vacxy
+    if( allocated( outDen%pw_w ) .and. allocated( inDen%pw_w ) .and. allocated( resDen%pw_w ) ) then
+      resDen%pw_w = outDen%pw_w - inDen%pw_w
+    end if
+    !if( allocated( outDen%theta_pw ) .and. allocated( inDen%theta_pw ) ) resDen%theta_pw = outDen%theta_pw - inDen%theta_pw
+    !if( allocated( outDen%theta_vacz ) .and. allocated( inDen%theta_vacz ) ) resDen%theta_vacz = outDen%theta_vacz - inDen%theta_vacz
+    !if( allocated( outDen%theta_vacxy ) .and. allocated( inDen%theta_vacxy ) ) resDen%theta_vacxy = outDen%theta_vacxy - inDen%theta_vacxy
+    !if( allocated( outDen%phi_pw ) .and. allocated( inDen%phi_pw ) ) resDen%phi_pw = outDen%phi_pw - inDen%phi_pw
+    !if( allocated( outDen%phi_vacz ) .and. allocated( inDen%phi_vacz ) ) resDen%phi_vacz = outDen%phi_vacz - inDen%phi_vacz
+    !if( allocated( outDen%phi_vacxy ) .and. allocated( inDen%phi_vacxy ) ) resDen%phi_vacxy = outDen%phi_vacxy - inDen%phi_vacxy
+
+  end subroutine
+
   SUBROUTINE init_potden_types(pd,stars,atoms,sphhar,vacuum,jspins,nocoExtraDim,potden_type)
     USE m_judft
     USE m_types_setup
@@ -153,4 +220,5 @@ CONTAINS
     pd%mmpMat = CMPLX(0.0,0.0)
     IF (ALLOCATED(pd%pw_w)) DEALLOCATE(pd%pw_w)
   END SUBROUTINE resetPotDen
+
 END MODULE m_types_potden
diff --git a/types/types_setup.F90 b/types/types_setup.F90
index eff092289a5c6736d0bf222e06511d51b2bb6964..af595e7fbf309bd62edc9b268f0acfb7519ae7bb 100644
--- a/types/types_setup.F90
+++ b/types/types_setup.F90
@@ -383,6 +383,7 @@ MODULE m_types_setup
      INTEGER :: isec1
      REAL    :: delgau
      REAL    :: alpha
+     REAL    :: preconditioning_param
      REAL    :: spinf
      REAL    :: tkb
      LOGICAL :: gauss
diff --git a/vgen/fleur_vdW.F90 b/vgen/fleur_vdW.F90
index 54dd671c39276c86f9a2380e1e46a2e8b18b5b08..d95ce56bf57ce3958744996592b93d9bc00650a8 100644
--- a/vgen/fleur_vdW.F90
+++ b/vgen/fleur_vdW.F90
@@ -71,7 +71,7 @@ CONTAINS
     CALL psqpw(mpi,&
          atoms_tmp,sphhar,stars,vacuum,&
          DIMENSION,cell,input,sym,oneD,&
-         qpw,rho,(/0.,0./),.TRUE.,psq)
+         qpw,rho,(/0.,0./),.TRUE.,2,psq)
 
     !put pseudo charge on real-space grid
     !use v_pot for imaginary part
diff --git a/vgen/mpmom.F90 b/vgen/mpmom.F90
index 667c0a36b68cdea0d618707cd56fdb5cc2ad8cfb..4a9a5d8527695cb366d4dc5031da9911318dcf36 100644
--- a/vgen/mpmom.F90
+++ b/vgen/mpmom.F90
@@ -1,193 +1,251 @@
-MODULE m_mpmom
+module m_mpmom
   !     ***********************************************************
-  !     determine the multipole moments of (original charge minus
-  !     plane wave charge) for each atom type
-  !                                     c.l.fu
-  ! cf. M.Weinert J.Math.Phys. 22(11) (1981) p.2434 eq. (10)-(15)
+  !     calculation of the multipole moments of the original charge 
+  !     density minus the interstitial charge density 
+  !     for each atom type 
+  !     
+  !     For yukawa_residual = .true. the subroutines calculate the 
+  !     multipole moments for the Yukawa potential instead of the
+  !     Coulomb potential. This is used in the preconditioning of
+  !     the SCF iteration for metallic systems.
   !
   !     qlmo(m,l,n) : mult.mom. of the mufftn-tin charge density
   !     qlmp(m,l,n) : mult.mom. of the plane-wave charge density
   !     qlm (m,l,n) : (output) difference of the former quantities
   !     
+  !     references:
+  !     for both the Coulomb and the Yukawa pseudo charge density:
+  !     F. Tran, P. Blaha: Phys. Rev. B 83, 235118 (2011)
+  !     or see the original paper for the normal Coulomb case only:
+  !     M. Weinert: J.Math.Phys. 22(11) (1981) p.2434 eq. (10)-(15) 
   !     ***********************************************************
-CONTAINS
-  SUBROUTINE mpmom(mpi,atoms,sphhar,stars,sym,cell,oneD,qpw,rho,qlm)
-
-    USE m_types
-    IMPLICIT NONE
-    TYPE(t_mpi),INTENT(IN)         :: mpi
-    TYPE(t_oneD),INTENT(IN)        :: oneD
-    TYPE(t_sym),INTENT(IN)         :: sym
-    TYPE(t_stars),INTENT(IN)       :: stars
-    TYPE(t_cell),INTENT(IN)        :: cell
-    TYPE(t_sphhar),INTENT(IN)      :: sphhar
-    TYPE(t_atoms),INTENT(IN)       :: atoms
-
-    !     .. Array Arguments ..
-    REAL,    INTENT (IN) :: rho(:,0:,:) !(atoms%jmtd,0:sphhar%nlhd,atoms%ntype)
-    COMPLEX, INTENT (IN) :: qpw(:)     !(stars%ng3) 
-    COMPLEX, INTENT (OUT):: qlm(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
-
-    !     .. Local Scalars ..
-    INTEGER j,jm,lh ,mb,mem,mems,n,nd ,l,nat,m
-
-    !     .. Local Arrays ..
-    COMPLEX qlmo(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
-    COMPLEX qlmp(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
-
-    !     multipole moments of original charge (q_{lm}^i)
-    IF (mpi%irank == 0) THEN
-       CALL mt_moments(atoms,sphhar,rho(:,:,:),qlmo)
-    ENDIF ! mpi%irank == 0
-
-    CALL pw_moments(mpi,stars,atoms,cell,sym,oneD,qpw(:),qlmp)
-
-    ! eq.(15): \tilde q_(lm}^i = q_{lm}^i - q_{lm}^{Ii}
-    IF (mpi%irank == 0) THEN
-       qlm=qlmo-qlmp
-
-       ! Output section
-       nat = 1
-       DO  n = 1,atoms%ntype
-          WRITE (6,FMT=8000) n
-          nd = atoms%ntypsy(nat)
-          DO lh = 0,sphhar%nlh(nd)
-             l = sphhar%llh(lh,nd)
-             mems = sphhar%nmem(lh,nd)
-             DO mem = 1,mems
-                m = sphhar%mlh(mem,lh,nd)
-                WRITE (6,FMT=8010) l,m,qlmo(m,l,n),qlmp(m,l,n)
-                !     write(16,1002) l,m,qlmo(m,l,n),qlmp(m,l,n)
-             ENDDO
-          ENDDO
-          nat = nat + atoms%neq(n)
-       ENDDO
-       !
+
+contains
+
+  subroutine mpmom( input, mpi, atoms, sphhar, stars, sym, cell, oneD, qpw, rho, potdenType, qlm )
+
+    use m_types
+    implicit none
+
+    type(t_input),   intent(in)   :: input
+    type(t_mpi),     intent(in)   :: mpi
+    type(t_oneD),    intent(in)   :: oneD
+    type(t_sym),     intent(in)   :: sym
+    type(t_stars),   intent(in)   :: stars
+    type(t_cell),    intent(in)   :: cell
+    type(t_sphhar),  intent(in)   :: sphhar
+    type(t_atoms),   intent(in)   :: atoms
+    real,            intent(in)   :: rho(:,0:,:) !(atoms%jmtd,0:sphhar%nlhd,atoms%ntype)
+    complex,         intent(in)   :: qpw(:)      !(stars%ng3)
+    integer,         intent(in)   :: potdenType
+    complex,         intent(out)  :: qlm(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
+
+    integer                       :: j, jm, lh, mb, mem, mems, n, nd, l, nat, m
+    complex                       :: qlmo(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
+    complex                       :: qlmp(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
+
+    ! multipole moments of original charge density
+    if ( mpi%irank == 0 ) then
+      call mt_moments( input, atoms, sphhar, rho(:,:,:), potdenType, qlmo )
+    end if
+
+    ! multipole moments of the interstitial charge density in the spheres
+    call pw_moments( input, mpi, stars, atoms, cell, sym, oneD, qpw(:), potdenType, qlmp )
+
+    if ( mpi%irank == 0 ) then
+      ! see (A14)
+      qlm = qlmo - qlmp
+      ! output section
+      nat = 1
+      do n = 1, atoms%ntype
+        write( 6, fmt=8000 ) n
+        nd = atoms%ntypsy(nat)
+        do lh = 0, sphhar%nlh(nd)
+          l = sphhar%llh(lh,nd)
+          mems = sphhar%nmem(lh,nd)
+          do mem = 1, mems
+            m = sphhar%mlh(mem,lh,nd)
+            write( 6, fmt=8010 ) l, m, qlmo(m,l,n), qlmp(m,l,n)
+          end do
+        end do
+        nat = nat + atoms%neq(n)
+      end do
+
 8000   FORMAT (/,10x,'multipole moments for atom type=',i5,/,/,t3,'l',t7,&
             &       'm',t27,'original',t57,'plane wave')
 8010   FORMAT (1x,i2,2x,i3,2x,2 (5x,2e15.5))
        !
-    ENDIF ! mpi%irank == 0
+    end if ! mpi%irank == 0
+
+  end subroutine mpmom
+
 
-  END SUBROUTINE mpmom
+  subroutine mt_moments( input, atoms, sphhar, rho, potdenType, qlmo )
+    ! multipole moments of original charge density
+    ! see (A15) (Coulomb case) or (A17) (Yukawa case)
 
+    use m_intgr,     only: intgr3
+    use m_constants, only: sfp_const, POTDEN_TYPE_POTYUK
+    use m_types
+    use m_DoubleFactorial
+    use m_SphBessel
+    implicit none
 
-  SUBROUTINE mt_moments(atoms,sphhar,rho,qlmo)
-    !multipole moments of original charge (q_{lm}^i)
-    USE m_intgr, ONLY : intgr3
-    USE m_constants,ONLY:sfp_const
-    USE m_types
-    IMPLICIT NONE
-    TYPE(t_sphhar),INTENT(IN)   :: sphhar
-    TYPE(t_atoms),INTENT(IN)    :: atoms
-    REAL,INTENT(IN)   :: rho(: ,0:, :) 
-    COMPLEX,INTENT(OUT)::qlmo(-atoms%lmaxd:,0:,:)
+    type(t_input),  intent(in)        :: input
+    type(t_sphhar), intent(in)        :: sphhar
+    type(t_atoms),  intent(in)        :: atoms
+    real,           intent(in)        :: rho(: ,0:, :)
+    integer,        intent(in)        :: potdenType
+    complex,        intent(out)       :: qlmo(-atoms%lmaxd:,0:,:)
 
-    INTEGER :: n,ns,jm,nl,l,j,mb ,m,nat
-    REAL    :: fint
-    REAL f(MAXVAL(atoms%jri))
+    integer                           :: n, ns, jm, nl, l, j, mb, m, nat, i, imax, lmax
+    real                              :: fint
+    real                              :: f( maxval( atoms%jri ) )
+    real, allocatable, dimension(:,:) :: il, kl
 
-    qlmo=0.0
+    if ( potdenType == POTDEN_TYPE_POTYUK ) then
+      allocate( il(0:atoms%lmaxd, 1:atoms%jmtd), kl(0:atoms%lmaxd, 1:atoms%jmtd) )
+    end if
+
+    qlmo = 0.0
     nat = 1
-    DO n = 1, atoms%ntype
-       ns = atoms%ntypsy(nat)
-       jm = atoms%jri(n)
-       DO nl = 0, sphhar%nlh(ns)
-          l = sphhar%llh(nl,ns)
-          DO j = 1, jm
-             f(j) = (atoms%rmsh(j,n)**l)*rho(j,nl,n)
-          ENDDO
-          CALL intgr3(f,atoms%rmsh(:,n),atoms%dx(n),jm,fint)
-          DO mb = 1, sphhar%nmem(nl,ns)
-             m = sphhar%mlh(mb,nl,ns)
-             qlmo(m,l,n) = qlmo(m,l,n) + sphhar%clnu(mb,nl,ns)*fint
-          ENDDO
-       ENDDO
-       qlmo(0,0,n) = qlmo(0,0,n) - atoms%zatom(n)/sfp_const
-       nat = nat + atoms%neq(n)
-    ENDDO
-  END SUBROUTINE mt_moments
-
-
-  SUBROUTINE pw_moments(mpi,stars,atoms,cell,sym,oneD,qpw_in,qlmp_out)
-    !multipole moments of plane wave charge inside the spheres (q_{lm}^{Ii})
-    USE m_phasy1
-    USE m_sphbes
-    USE m_od_phasy
-    USE m_constants,ONLY:sfp_const
-    USE m_types
-    IMPLICIT NONE
-    TYPE(t_mpi),INTENT(IN)   :: mpi
-    TYPE(t_oneD),INTENT(IN)  :: oneD
-    TYPE(t_sym),INTENT(IN)   :: sym
-    TYPE(t_stars),INTENT(IN) :: stars
-    TYPE(t_cell),INTENT(IN)  :: cell
-    TYPE(t_atoms),INTENT(IN) :: atoms
-    COMPLEX,INTENT(IN) :: qpw_in(:)
-    COMPLEX,INTENT(OUT):: qlmp_out(-atoms%lmaxd:,0:,:)
-    !locals
-    INTEGER:: n,k,l,ll1 ,lm,ierr(3),m
-    COMPLEX sk3i,cil,nqpw
-    COMPLEX pylm( (MAXVAL(atoms%lmax)+1)**2 ,atoms%ntype )
-    REAL::sk3r,rl3
-    REAL aj(0:MAXVAL(atoms%lmax)+1)
-    COMPLEX :: qpw(stars%ng3)
-    LOGICAL :: od
+    do n = 1, atoms%ntype
+      ns = atoms%ntypsy(nat)
+      jm = atoms%jri(n)
+      imax = atoms%jri(n)
+      lmax = sphhar%llh(sphhar%nlh(ns), ns)
+      if ( potdenType == POTDEN_TYPE_POTYUK ) then
+        do concurrent (i = 1:imax)
+          call ModSphBessel( il(:, i), kl(:, i), input%preconditioning_param * atoms%rmsh(i, n), lmax )
+        end do
+      end if
+      do nl = 0, sphhar%nlh(ns)
+        l = sphhar%llh(nl,ns)
+        do j = 1, jm
+          if ( potdenType /= POTDEN_TYPE_POTYUK ) then
+            f(j) = atoms%rmsh(j,n) ** l * rho(j,nl,n)
+          else
+            f(j) = il(l, j) * rho(j,nl,n)
+          end if
+        end do
+        call intgr3( f, atoms%rmsh(:,n), atoms%dx(n), jm, fint )
+        if ( potdenType == POTDEN_TYPE_POTYUK ) then
+          fint = fint * DoubleFactorial( l ) / input%preconditioning_param ** l
+        end if
+        do mb = 1, sphhar%nmem(nl,ns)
+          m = sphhar%mlh(mb,nl,ns)
+          qlmo(m,l,n) = qlmo(m,l,n) + sphhar%clnu(mb,nl,ns) * fint
+        end do
+      end do
+      if ( potdenType /= POTDEN_TYPE_POTYUK ) then
+        qlmo(0,0,n) = qlmo(0,0,n) - atoms%zatom(n) / sfp_const
+      end if
+      nat = nat + atoms%neq(n)
+    end do
+
+  end subroutine mt_moments
+
+
+  subroutine pw_moments( input, mpi, stars, atoms, cell, sym, oneD, qpw_in, potdenType, qlmp_out )
+    ! multipole moments of the interstitial charge in the spheres
+
+    use m_phasy1
+    use m_sphbes
+    use m_od_phasy
+    use m_constants, only: sfp_const, POTDEN_TYPE_POTYUK
+    use m_types
+    use m_DoubleFactorial
+    use m_SphBessel
+    implicit none
+
+    type(t_input),    intent(in)   :: input
+    type(t_mpi),      intent(in)   :: mpi
+    type(t_oneD),     intent(in)   :: oneD
+    type(t_sym),      intent(in)   :: sym
+    type(t_stars),    intent(in)   :: stars
+    type(t_cell),     intent(in)   :: cell
+    type(t_atoms),    intent(in)   :: atoms
+    complex,          intent(in)   :: qpw_in(:)
+    integer,          intent(in)   :: potdenType
+    complex,          intent(out)  :: qlmp_out(-atoms%lmaxd:,0:,:)
+
+    integer                        :: n, k, l, ll1, lm, ierr(3), m
+    complex                        :: sk3i, cil, nqpw
+    complex                        :: pylm(( maxval( atoms%lmax ) + 1 ) ** 2, atoms%ntype)
+    real                           :: sk3r, rl2
+    real                           :: aj(0:maxval( atoms%lmax ) + 1 )
+    complex                        :: qpw(stars%ng3)
+    logical                        :: od
+    real                           :: il(0:maxval( atoms%lmax ) + 1 )
+    real                           :: kl(0:maxval( atoms%lmax ) + 1 )
 #ifdef CPP_MPI
-    INCLUDE 'mpif.h'
+    include 'mpif.h'
 #endif
-    COMPLEX qlmp(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
-
-    qpw=qpw_in(:stars%ng3)
-    qlmp= 0.0
-    IF (mpi%irank==0) THEN
-       !g eq 0 term : \sqrt{4 \pi}/3 R_i^3 \rho_I(0) \delta_{l,0}
-
-       DO n = 1,atoms%ntype
-          qlmp(0,0,n) = qpw(1)*stars%nstr(1)*atoms%volmts(n)/sfp_const
-       ENDDO
-    ENDIF
+    complex                        :: qlmp(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
+
+    qpw = qpw_in(:stars%ng3)
+    qlmp = 0.0
+    if ( mpi%irank == 0 ) then
+      ! q=0 term: see (A19) (Coulomb case) or (A20) (Yukawa case)
+      do n = 1, atoms%ntype
+        if ( potdenType /= POTDEN_TYPE_POTYUK ) then  
+          qlmp(0,0,n) = qpw(1) * stars%nstr(1) * atoms%volmts(n) / sfp_const
+        else
+          call ModSphBessel( il(0:1), kl(0:1), input%preconditioning_param * atoms%rmt(n), 1 )
+          qlmp(0,0,n) = qpw(1) * stars%nstr(1) * sfp_const * atoms%rmt(n) ** 2 * il(1) / input%preconditioning_param
+        end if
+      end do
+    end if
 #ifdef CPP_MPI
-    CALL MPI_BCAST(qpw,SIZE(qpw),MPI_DOUBLE_COMPLEX,0, mpi%mpi_comm,ierr)
+    call MPI_BCAST( qpw, size(qpw), MPI_DOUBLE_COMPLEX, 0, mpi%mpi_comm, ierr )
 #endif
-    !      g ne 0 terms : \sum_{K \= 0} 4 \pi i^l \rho_I(K) R_i^{l+3} \times
-    !      j_{l+1} (KR_i) / KR_i \exp{iK\xi_i} Y^*_{lm} (K)
-    od=oneD%odi%d1
-!    !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(pylm,nqpw,n,sk3r,aj,rl3,sk3i,&
-!    !$OMP& l,cil,ll1,m,lm,k) REDUCTION(+:qlmp)
-    DO k = mpi%irank+2, stars%ng3, mpi%isize
-       IF (od) THEN
-          CALL od_phasy(atoms%ntype,stars%ng3,atoms%nat,atoms%lmaxd,atoms%ntype,atoms%neq,atoms%lmax,&
-                        atoms%taual,cell%bmat,stars%kv3,k,oneD%odi,oneD%ods,&
-                        pylm)
-       ELSE
-          CALL phasy1(atoms,stars,sym,cell,k,pylm)
-       END IF
-       !
-       nqpw = qpw(k)*stars%nstr(k)
-       DO n = 1,atoms%ntype
-          sk3r = stars%sk3(k)*atoms%rmt(n)
-          CALL sphbes(atoms%lmax(n)+1,sk3r,aj)
-          rl3 = atoms%rmt(n)**3
-          sk3i = nqpw/sk3r
-          DO l = 0,atoms%lmax(n)
-             cil = aj(l+1)*sk3i*rl3
-             ll1 = l*(l+1) + 1
-             DO m = -l,l
-                lm = ll1 + m
-                qlmp(m,l,n) = qlmp(m,l,n) + cil*pylm(lm,n)
-             ENDDO
-             rl3 = rl3*atoms%rmt(n)
-          ENDDO                 ! l = 0, atoms%lmax(n)
-       ENDDO                    ! n = 1, atoms%ntype
-    ENDDO                       ! k = 2, stars%ng3
-!    !$OMP END PARALLEL DO
+
+    ! q/=0 terms: see (A16) (Coulomb case) or (A18) (Yukawa case)
+    od = oneD%odi%d1
+    !$omp parallel do default( shared ) private( pylm, nqpw, n, sk3r, aj, rl2, sk3i, &
+    !$omp& l, cil, ll1, m, lm, k ) reduction( +:qlmp )
+    do k = mpi%irank+2, stars%ng3, mpi%isize
+      if ( od ) then
+        call od_phasy( atoms%ntype, stars%ng3, atoms%nat, atoms%lmaxd, atoms%ntype, &
+             atoms%neq, atoms%lmax, atoms%taual, cell%bmat, stars%kv3, k, oneD%odi, oneD%ods, pylm)
+      else
+        call phasy1( atoms, stars, sym, cell, k, pylm )
+      end if
+     
+      nqpw = qpw(k) * stars%nstr(k)
+      do n = 1, atoms%ntype
+        sk3r = stars%sk3(k) * atoms%rmt(n)
+        call sphbes( atoms%lmax(n) + 1, sk3r, aj )
+        rl2 = atoms%rmt(n) ** 2
+        if ( potdenType == POTDEN_TYPE_POTYUK ) then
+          call ModSphBessel( il(0:atoms%lmax(n)+1), kl(0:atoms%lmax(n)+1), input%preconditioning_param * atoms%rmt(n), atoms%lmax(n) + 1 )
+          sk3i = nqpw / ( stars%sk3(k) ** 2 + input%preconditioning_param ** 2 ) * rl2
+        else
+          sk3i = nqpw / stars%sk3(k)
+        end if
+        do l = 0, atoms%lmax(n)
+          if ( potdenType == POTDEN_TYPE_POTYUK ) then
+            cil = ( stars%sk3(k) * il(l) * aj(l+1) + input%preconditioning_param * il(l+1) * aj(l) ) * ( DoubleFactorial( l ) / input%preconditioning_param ** l ) * sk3i
+          else
+            cil = aj(l+1) * sk3i * rl2  
+            rl2 = rl2 * atoms%rmt(n)
+          end if
+          ll1 = l * ( l + 1 ) + 1
+          do m = -l, l
+            lm = ll1 + m
+            qlmp(m,l,n) = qlmp(m,l,n) + cil * pylm(lm,n)
+          end do
+        end do                  ! l = 0, atoms%lmax(n)
+      end do                    ! n = 1, atoms%ntype
+    end do                      ! k = 2, stars%ng3
+    !$omp end parallel do
 #ifdef CPP_MPI
-    PRINT *,"mpi",mpi%irank,qlmp(0,0,:)
-    CALL MPI_REDUCE(qlmp,qlmp_out,SIZE(qlmp),MPI_DOUBLE_COMPLEX,MPI_SUM,0,mpi%mpi_comm,ierr)
+    print *, "mpi", mpi%irank, qlmp(0,0,:)
+    call MPI_REDUCE( qlmp, qlmp_out, size(qlmp), MPI_DOUBLE_COMPLEX, MPI_SUM, 0, mpi%mpi_comm, ierr )
 #else
-    qlmp_out=qlmp
+    qlmp_out = qlmp
 #endif
 
-  END SUBROUTINE pw_moments
-END MODULE m_mpmom
+  end subroutine pw_moments
+
+end module m_mpmom
diff --git a/vgen/psqpw.F90 b/vgen/psqpw.F90
index 78facb0f7eeb881299919d24a2a540b815be2d1c..ba9b2167075218227feef28ea23fa17e52d33f65 100644
--- a/vgen/psqpw.F90
+++ b/vgen/psqpw.F90
@@ -1,238 +1,216 @@
-MODULE m_psqpw
+module m_psqpw
   !     ***********************************************************
   !     generates the fourier coefficients of pseudo charge density
-  !                                   c.l.fu
-  !         corrected april 1990   m.w.
-  !
-  ! cf. M.Weinert J.Math.Phys. 22(11) (1981) p.2434 eq. (10)-(15)
-  !
-  !
-  !     parallelized 04/08 gb
+  !     
+  !     For yukawa_residual = .true. the subroutines calculate the
+  !     pseudo charge density for the generation of the Yukawa 
+  !     potential instead of the Coulomb potential. This is used in 
+  !     the preconditioning of the SCF iteration for metallic systems.
+  !      
+  !     references:
+  !     for both the Coulomb and Yukawa cases:
+  !     F. Tran, P. Blaha: Phys. Rev. B 83, 235118 (2011)
+  !     or see the original paper for the normal Coulomb case only:
+  !     M. Weinert: J. Math. Phys. 22(11) (1981) p.2434 eq. (10)-(15)
   !     ***********************************************************
-CONTAINS
-  SUBROUTINE psqpw(mpi,&
-       &                 atoms,sphhar,stars,vacuum,&
-       &                 DIMENSION,cell,input,sym,oneD,&
-       &                 qpw,rho,rht,l_xyav,&
-       &                 psq)
-    !
+
+contains
+
+  subroutine psqpw( mpi, atoms, sphhar, stars, vacuum, dimension, cell, input, sym, oneD, &
+       &     qpw, rho, rht, l_xyav, potdenType, psq )
+
 #include"cpp_double.h"
-    USE m_constants
-    USE m_phasy1
-    USE m_mpmom 
-    USE m_sphbes
-    USE m_qsf
-    USE m_od_phasy
-    USE m_od_cylbes
-    USE m_types
+    use m_constants
+    use m_phasy1
+    use m_mpmom 
+    use m_sphbes
+    use m_qsf
+    use m_od_phasy
+    use m_od_cylbes
+    use m_types
+    use m_DoubleFactorial
+    use m_SphBessel
+    implicit none
 
-    IMPLICIT NONE
-    !     ..
-    !     .. Scalar Arguments ..
-    TYPE(t_mpi),INTENT(IN)       :: mpi
-    TYPE(t_atoms),INTENT(IN)     :: atoms
-    TYPE(t_sphhar),INTENT(IN)    :: sphhar
-    TYPE(t_stars),INTENT(IN)     :: stars
-    TYPE(t_vacuum),INTENT(IN)    :: vacuum
-    TYPE(t_dimension),INTENT(IN) :: DIMENSION
-    TYPE(t_cell),INTENT(IN)      :: cell
-    TYPE(t_input),INTENT(IN)     :: input
-    TYPE(t_sym),INTENT(IN)       :: sym
-    TYPE(t_oneD),INTENT(IN)      :: oneD
+    type(t_mpi),        intent(in)  :: mpi
+    type(t_atoms),      intent(in)  :: atoms
+    type(t_sphhar),     intent(in)  :: sphhar
+    type(t_stars),      intent(in)  :: stars
+    type(t_vacuum),     intent(in)  :: vacuum
+    type(t_dimension),  intent(in)  :: dimension
+    type(t_cell),       intent(in)  :: cell
+    type(t_input),      intent(in)  :: input
+    type(t_sym),        intent(in)  :: sym
+    type(t_oneD),       intent(in)  :: oneD
+    logical,            intent(in)  :: l_xyav
+    complex,            intent(in)  :: qpw(stars%ng3) 
+    real,               intent(in)  :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype) 
+    real,               intent(in)  :: rht(vacuum%nmzd,2)
+    integer,            intent(in)  :: potdenType
+    complex,            intent(out) :: psq(stars%ng3)
 
-    LOGICAL, INTENT (IN) :: l_xyav
-    !     ..
-    !     .. Array Arguments ..
-    COMPLEX, INTENT (IN) :: qpw(stars%ng3) 
-    REAL,    INTENT (IN) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype) 
-    REAL,    INTENT (IN) :: rht(vacuum%nmzd,2)
-    COMPLEX, INTENT (OUT):: psq(stars%ng3)
-    !-odim
-    !+odim
-    !     ..
-    !     .. Local Scalars ..
-    COMPLEX psint,sa,sl,sm
-    REAL f,fact,fpo,gz,p,qvac,rmtl,s,fJ,gr,g
-    INTEGER ivac,k,l ,n,n1,nc,ncvn,lm,ll1 ,nd,m,nz
-    !     ..
-    !     .. Local Arrays ..
-    COMPLEX pylm( (atoms%lmaxd+1)**2 ,atoms%ntype )
-    COMPLEX  qlm(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
-    REAL q2(vacuum%nmzd),pn(0:atoms%lmaxd,atoms%ntype),aj(0:atoms%lmaxd+DIMENSION%ncvd+1)
-    REAL rht1(vacuum%nmz)
+    complex                         :: psint, sa, sl, sm
+    real                            :: f, fact, fpo, gz, p, qvac, rmtl, s, fJ, gr, g
+    integer                         :: ivac, k, l, n, n1, nc, ncvn, lm, ll1, nd, m, nz
+    complex                         :: pylm(( atoms%lmaxd + 1 ) ** 2, atoms%ntype)
+    complex                         :: qlm(-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,atoms%ntype)
+    real                            :: q2(vacuum%nmzd)
+    real                            :: pn(0:atoms%lmaxd,atoms%ntype)
+    real                            :: aj(0:atoms%lmaxd+DIMENSION%ncvd+1)
+    real                            :: rht1(vacuum%nmz)
+    real, allocatable, dimension(:) :: il, kl
+    real                            :: g0(atoms%ntype)
 #ifdef CPP_MPI
-    INCLUDE 'mpif.h'
-    INTEGER ierr(3)
-    COMPLEX, ALLOCATABLE :: c_b(:)
+    include 'mpif.h'
+    integer                         :: ierr(3)
+    complex, allocatable            :: c_b(:)
 #endif
-    !     ..
 
-
-    !
     ! Calculate multipole moments
-    !
-    CALL mpmom(mpi,&
-         &           atoms,sphhar,stars,&
-         &           sym,cell,oneD,&
-         &           qpw,rho,&
-         &           qlm)
+    call mpmom( input, mpi, atoms, sphhar, stars, sym, cell, oneD, qpw, rho, potdenType, qlm )
 #ifdef CPP_MPI
-    psq(:) = CMPLX(0.0,0.0)
-    CALL MPI_BCAST(qpw,size(qpw),CPP_MPI_COMPLEX,0,mpi%mpi_comm,ierr)
-    nd = (2*atoms%lmaxd+1)*(atoms%lmaxd+1)*atoms%ntype
-    CALL MPI_BCAST(qlm,nd,CPP_MPI_COMPLEX,0,mpi%MPI_COMM,ierr)
+    psq(:) = cmplx( 0.0, 0.0 )
+    call MPI_BCAST( qpw, size(qpw), CPP_MPI_COMPLEX, 0, mpi%mpi_comm, ierr )
+    nd = ( 2 * atoms%lmaxd + 1 ) * ( atoms%lmaxd + 1 ) * atoms%ntype
+    call MPI_BCAST( qlm, nd, CPP_MPI_COMPLEX, 0, mpi%MPI_COMM, ierr )
 #endif
-    !
-    ! pn(l,n) = (2l + 2nc(n) + 3)!! / (2l + 1)!! R^l  ;   ncv(n)=n+l in paper
-    ! 
-    DO n = 1,atoms%ntype
-       rmtl = 1.0
-       DO l = 0,atoms%lmax(n)
-          IF (l.GE.atoms%ncv(n)) THEN
-             pn(l,n) = 0.0
-          ELSE
-             p = 1.
-             DO nc = l,atoms%ncv(n)
-                p = p* (2*nc+3)
-             ENDDO
-             pn(l,n) = p/rmtl
-          END IF
-          rmtl = rmtl*atoms%rmt(n)
-       ENDDO
-    ENDDO
-    !
-    ! G eq 0 term (eq.29) : \tilde \rho_s (0) = \sqrt{4 pi} / \Omega \sum_i \tilde q_{00}^i
-    !
+
+    ! prefactor in (A10) (Coulomb case) or (A11) (Yukawa case)
+    ! nc(n) is the integer p in the paper; ncv(n) is l + p
+    ! Coulomb case: pn(l,n) = (2 * l + 2 * p + 3)!! / ( (2 * l + 1)!! * R ** (ncv(n) + 1) ), 
+    ! Yukawa case: pn(l,n) = lambda ** (l + p + 1) / ( i_{l+p+1}(lambda * R) * (2 * l + 1)!! )
+    ! g0 is the prefactor for the q=0 component in (A13)
+    pn = 0.
+    do n = 1, atoms%ntype
+      if ( potdenType /= POTDEN_TYPE_POTYUK ) then
+        do l = 0, min( atoms%ncv(n) - 1, atoms%lmax(n) )
+          pn(l, n) = DoubleFactorial( atoms%ncv(n) + 1, l ) / ( atoms%rmt(n) ** ( atoms%ncv(n) + 1 ) )
+        end do
+      else
+        allocate( il(0:atoms%ncv(n)+1), kl(0:atoms%ncv(n)+1) )
+        call ModSphBessel( il(0:), kl(0:), input%preconditioning_param * atoms%rmt(n), atoms%ncv(n) + 1 )
+        g0(n) = ( input%preconditioning_param * atoms%rmt(n) ) ** ( atoms%ncv(n) + 1 ) / DoubleFactorial( atoms%ncv(n) + 1 ) / il( atoms%ncv(n) + 1 ) !p=ncv(n)
+        do l = 0, min( atoms%ncv(n) - 1, atoms%lmax(n) )
+          pn(l, n) = input%preconditioning_param ** ( atoms%ncv(n) + 1 ) / il( atoms%ncv(n) + 1 ) / DoubleFactorial( l )
+        end do
+        deallocate( il, kl )
+      end if
+    end do
+
+    ! q=0 term: see (A12) (Coulomb case) or (A13) (Yukawa case)
+    if( mpi%irank == 0 ) then
     s = 0.
-    DO n = 1,atoms%ntype
-       s = s + atoms%neq(n)*REAL(qlm(0,0,n))
-    ENDDO
-    IF (mpi%irank == 0) THEN
-       psq(1) = qpw(1) + (sfp_const/cell%omtil)*s
-    ENDIF
-    !
-    ! G ne 0 term (eq.28) : \tilde \rho_s (K) = 4 pi / \Omega \sum_{lmi} (-i)^l \exp{-iK\xi_i}
-    !                    (2n+3)!!/(2l+1)!! * 1/R_i^l * j_{n+1}(KR_i)/(KR_i)^{n-l+1} Y_{lm} (K)
-    !
-    fpo = 1./cell%omtil
-    !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(pylm,sa,n,ncvn,aj,&
-    !$OMP&  sl,l,n1,ll1,sm,m,lm)
-    DO k = mpi%irank+2, stars%ng3, mpi%isize
-       IF (.NOT.oneD%odi%d1) THEN
-          CALL phasy1(&
-               &               atoms,stars,sym,&
-               &               cell,k,&
-               &               pylm)
-       ELSE
-          !-odim
-          CALL od_phasy(&
-               &        atoms%ntype,stars%ng3,atoms%nat,atoms%lmaxd,atoms%ntype,atoms%neq,atoms%lmax,&
-               &        atoms%taual,cell%bmat,stars%kv3,k,oneD%odi,oneD%ods,&
-               &        pylm)
-          !+odim
-       END IF
-       !
-       sa = 0.
-       DO n = 1,atoms%ntype
-          ncvn = atoms%ncv(n)
-          CALL sphbes(ncvn+1,stars%sk3(k)*atoms%rmt(n),aj)
-          sl = 0.
-          DO l = 0,atoms%lmax(n)
-             IF (l.GE.ncvn) GO TO 60
-             n1 = ncvn - l + 1
-             ll1 = l*(l+1) + 1
-             sm = 0.
-             DO m = -l,l
-                lm = ll1 + m 
-                sm = sm + qlm(m,l,n)*CONJG(pylm(lm,n))
-             ENDDO
-60           sl = sl + pn(l,n)/ ((stars%sk3(k)*atoms%rmt(n))**n1)*aj(ncvn+1)*sm
-          ENDDO
-          sa = sa + atoms%neq(n)*sl
-       ENDDO
-       psq(k) = qpw(k) + fpo*sa
-    ENDDO
-    !$OMP END PARALLEL DO
+    do n = 1, atoms%ntype
+      if ( potdenType /= POTDEN_TYPE_POTYUK ) then
+        s = s + atoms%neq(n) * real( qlm(0,0,n) )
+      else
+        s = s + atoms%neq(n) * real( qlm(0,0,n) ) * g0(n)
+      end if
+    end do
+    !if( mpi%irank == 0 ) then
+      psq(1) = qpw(1) + ( sfp_const / cell%omtil ) * s
+    end if
+
+    ! q/=0 term: see (A10) (Coulomb case) or (A11) (Yukawa case)
+    fpo = 1. / cell%omtil
+    !$omp parallel do default( shared ) private( pylm, sa, n, ncvn, aj, sl, l, n1, ll1, sm, m, lm )
+    do k = mpi%irank+2, stars%ng3, mpi%isize
+      if ( .not. oneD%odi%d1 ) then
+        call phasy1( atoms, stars, sym, cell, k, pylm )
+      else
+        call od_phasy( atoms%ntype, stars%ng3, atoms%nat, atoms%lmaxd, atoms%ntype, atoms%neq, &
+             atoms%lmax, atoms%taual, cell%bmat, stars%kv3, k, oneD%odi, oneD%ods, pylm )
+      end if
+      sa = 0.
+      do n = 1, atoms%ntype
+        ncvn = atoms%ncv(n)
+        call sphbes( ncvn + 1 , stars%sk3(k) * atoms%rmt(n), aj )
+        sl = 0.
+        do l = 0, atoms%lmax(n)
+          if ( l >= ncvn ) go to 60
+          n1 = ncvn - l + 1
+          ll1 = l * ( l + 1 ) + 1
+          sm = 0.
+          do m = -l, l
+            lm = ll1 + m 
+            sm = sm + qlm(m,l,n) * conjg( pylm(lm,n) )
+          end do
+60        sl = sl + pn(l,n) / ( stars%sk3(k) ** n1 ) * aj( ncvn + 1 ) * sm
+        end do
+        sa = sa + atoms%neq(n) * sl
+      end do
+      psq(k) = qpw(k) + fpo * sa
+    end do
+    !$omp end parallel do
 #ifdef CPP_MPI
-    ALLOCATE(c_b(stars%ng3))
-    CALL MPI_REDUCE(psq,c_b,stars%ng3,CPP_MPI_COMPLEX,MPI_SUM,0,mpi%MPI_COMM,ierr)
-    IF (mpi%irank.EQ.0) THEN
-       psq(:stars%ng3)=c_b(:stars%ng3)
-    ENDIF
-    DEALLOCATE (c_b)
+    allocate( c_b(stars%ng3) )
+    call MPI_REDUCE( psq, c_b, stars%ng3, CPP_MPI_COMPLEX, MPI_SUM, 0, mpi%MPI_COMM, ierr )
+    if ( mpi%irank == 0 ) then
+       psq(:stars%ng3) = c_b(:stars%ng3)
+    end if
+    deallocate( c_b )
 #endif
-    IF (mpi%irank == 0) THEN
-       !
-       ! Check: integral of the pseudo charge density within the slab
-       !
-       IF (input%film .AND. .NOT.oneD%odi%d1) THEN
-          psint = psq(1)*stars%nstr(1)*vacuum%dvac
-          DO k = 2,stars%ng3
-             IF (stars%ig2(k).EQ.1) THEN
-                gz = stars%kv3(3,k)*cell%bmat(3,3)
-                f = 2.*SIN(gz*cell%z1)/gz
-                psint = psint + stars%nstr(k)*psq(k)*f
-             END IF
-          ENDDO
-          psint = cell%area*psint
-       ELSEIF (input%film .AND. oneD%odi%d1) THEN
-          !-odim
-          psint = (0.0,0.0)
-          DO k = 2,stars%ng3
-             IF (stars%kv3(3,k).EQ.0) THEN
-                g = (stars%kv3(1,k)*cell%bmat(1,1) + stars%kv3(2,k)*cell%bmat(2,1))**2 +&
-                     &             (stars%kv3(1,k)*cell%bmat(1,2) + stars%kv3(2,k)*cell%bmat(2,2))**2
-                gr = SQRT(g)
-                CALL od_cylbes(1,gr*cell%z1,fJ)
-                f = 2*cell%vol*fJ/(gr*cell%z1)
-                psint = psint + stars%nstr(k)*psq(k)*f
-             END IF
-          ENDDO
-          psint = psint + psq(1)*stars%nstr(1)*cell%vol
-          !+odim
-       ELSEIF (.NOT.input%film) THEN
-          psint = psq(1)*stars%nstr(1)*cell%omtil
-       ENDIF
-       WRITE (6,FMT=8000) psint
-       WRITE (16,FMT=8000) psint
-8000   FORMAT (/,10x,'integral of pseudo charge density inside the slab='&
+
+    if ( mpi%irank == 0 ) then
+      ! Check: integral of the pseudo charge density within the slab
+      if ( input%film .and. .not. oneD%odi%d1 ) then
+        psint = psq(1) * stars%nstr(1) * vacuum%dvac
+        do k = 2, stars%ng3
+          if ( stars%ig2(k) == 1 ) then
+            gz = stars%kv3(3,k) * cell%bmat(3,3)
+            f = 2. * sin( gz * cell%z1 ) / gz
+            psint = psint + stars%nstr(k) * psq(k) * f
+          end if
+        end do
+        psint = cell%area * psint
+      else if ( input%film .and. oneD%odi%d1 ) then
+        psint = (0.0, 0.0)
+        do k = 2, stars%ng3
+          if ( stars%kv3(3,k) == 0 ) then
+            g = ( stars%kv3(1,k) * cell%bmat(1,1) + stars%kv3(2,k) * cell%bmat(2,1) ) ** 2 + &
+              & ( stars%kv3(1,k) * cell%bmat(1,2) + stars%kv3(2,k) * cell%bmat(2,2) ) ** 2
+            gr = sqrt( g )
+            call od_cylbes( 1, gr * cell%z1, fJ )
+            f = 2 * cell%vol * fJ / ( gr * cell%z1 )
+            psint = psint + stars%nstr(k) * psq(k) * f
+          end if
+        end do
+        psint = psint + psq(1) * stars%nstr(1) * cell%vol
+      else if ( .not. input%film ) then
+        psint = psq(1) * stars%nstr(1) * cell%omtil
+      end if
+      write( 6, fmt=8000 ) psint
+      write( 16, fmt=8000 ) psint
+8000  format (/,10x,'integral of pseudo charge density inside the slab='&
             &       ,5x,2f11.6)
-       IF (.NOT.input%film) RETURN
-       !
-       ! Normalized pseudo density
-       !
-       IF (.NOT.oneD%odi%d1) THEN
-          qvac = 0.0
-          DO ivac = 1,vacuum%nvac
-             CALL qsf(vacuum%delz,rht(1,ivac),q2,vacuum%nmz,0)
-             q2(1) = q2(1)*cell%area
-             qvac = qvac + q2(1)*2./REAL(vacuum%nvac)
-          ENDDO
-          qvac = qvac - 2*input%sigma
-       ELSE
-          !-odim
-          qvac = 0.0
-          DO nz = 1,vacuum%nmz
-             rht1(nz) = (cell%z1+(nz-1)*vacuum%delz)*&
-                  &           rht(nz,vacuum%nvac)
-          ENDDO
-          CALL qsf(vacuum%delz,rht1(1),q2,vacuum%nmz,0)
-          qvac = cell%area*q2(1)
-          !+odim
-       END IF
-       !      fact = abs(qvac/psint)
-       !      DO k = 1,nq3
-       !         psq(k) = fact*psq(k)
-       !      ENDDO
-       IF (l_xyav) RETURN
-       fact = (qvac + psint)/(stars%nstr(1)*cell%vol)
-       psq(1) = psq(1) - fact
-       !-gu
-       WRITE (6,FMT=8010) fact*1000
-       WRITE (16,FMT=8010) fact*1000
-8010   FORMAT (/,10x,'                     1000 * normalization const. ='&
+      if ( .not. input%film .or. potdenType == POTDEN_TYPE_POTYUK ) return
+
+      ! Normalized pseudo density
+      if ( .not. oneD%odi%d1 ) then
+        qvac = 0.0
+        do ivac = 1, vacuum%nvac
+          call qsf( vacuum%delz, rht(1,ivac), q2, vacuum%nmz, 0 )
+          q2(1) = q2(1) * cell%area
+          qvac = qvac + q2(1) * 2. / real( vacuum%nvac )
+        end do
+        qvac = qvac - 2 * input%sigma
+      else
+        qvac = 0.0
+        do nz = 1, vacuum%nmz
+          rht1(nz) = ( cell%z1 + ( nz - 1 ) * vacuum%delz ) * rht(nz,vacuum%nvac)
+        end do
+        call qsf( vacuum%delz, rht1(1), q2, vacuum%nmz, 0 )
+        qvac = cell%area * q2(1)
+      end if
+      if ( l_xyav ) return
+      fact = ( qvac + psint ) / ( stars%nstr(1) * cell%vol )
+      psq(1) = psq(1) - fact
+      write( 6, fmt=8010 ) fact * 1000
+      write( 16, fmt=8010 ) fact * 1000
+8010  format (/,10x,'                     1000 * normalization const. ='&
             &       ,5x,2f11.6)
-       !
-    ENDIF ! mpi%irank == 0 
-  END SUBROUTINE psqpw
-END MODULE m_psqpw
+    end if ! mpi%irank == 0 
+
+  end subroutine psqpw
+
+end module m_psqpw
diff --git a/vgen/vgen_coulomb.F90 b/vgen/vgen_coulomb.F90
index 5422fd4c445d233a61be76f3804e1392fb35d380..18b684dac4c15792bddb00907500a654dc7277fa 100644
--- a/vgen/vgen_coulomb.F90
+++ b/vgen/vgen_coulomb.F90
@@ -3,229 +3,223 @@
 ! 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_vgen_coulomb
-  USE m_juDFT
-CONTAINS
-  SUBROUTINE vgen_coulomb(ispin,mpi,DIMENSION,oneD,input,field,vacuum,sym,stars,cell,sphhar,atoms,den,vCoul,results)
-    !     ***********************************************************
-    !     FLAPW potential generator                           
-    !     ***********************************************************
-    !     Generates the Coulomb potential and optionally the density-potential integrals
-    !     is takes a spin variable to indicate in which spin-channel the charge resides...
-    !     
-    !     ***********************************************************
-    USE m_constants
-    USE m_vmts
-    USE m_intnv
-    USE m_vvac
-    USE m_vvacis
-    USE m_vvacxy
-    USE m_vintcz
-    USE m_checkdopall
-    USE m_types
-    USE m_od_vvac
-    USE m_od_vvacis
-    USE m_convol
-    USE m_psqpw
-    USE m_cfft
-    IMPLICIT NONE
-    INTEGER,INTENT(IN)              :: ispin
-    TYPE(t_mpi),INTENT(IN)          :: mpi
-    TYPE(t_dimension),INTENT(IN)    :: dimension
-    TYPE(t_oneD),INTENT(IN)         :: oneD
-    TYPE(t_input),INTENT(IN)        :: input
-    TYPE(t_field),INTENT(INOUT)     :: field
-    TYPE(t_vacuum),INTENT(IN)       :: vacuum
-    TYPE(t_sym),INTENT(IN)          :: sym
-    TYPE(t_stars),INTENT(IN)        :: stars
-    TYPE(t_cell),INTENT(IN)         :: cell
-    TYPE(t_sphhar),INTENT(IN)       :: sphhar
-    TYPE(t_atoms),INTENT(IN)        :: atoms 
-    TYPE(t_potden), INTENT(IN)      :: den
-    TYPE(t_potden),INTENT(INOUT)    :: vCoul
-    TYPE(t_results),INTENT(INOUT),OPTIONAL   :: results
-    !     ..
-
-
-    !     .. Local Scalars ..
-    COMPLEX vintcza,xint,rhobar
-    INTEGER i,i3,irec2,irec3,ivac,j,js,k,k3,lh,n,nzst1
-    INTEGER imz,imzxy,ichsmrg,ivfft
-    INTEGER l,nat
-    REAL ani,g3,z,sig1dh,vz1dh
-    !     ..
-    !     .. Local Arrays ..
-    COMPLEX, ALLOCATABLE :: alphm(:,:),psq(:)
-    REAL,    ALLOCATABLE :: af1(:),bf1(:)
 
+module m_vgen_coulomb
+
+  use m_juDFT
+
+contains
+
+  subroutine vgen_coulomb( ispin, mpi, dimension, oneD, input, field, vacuum, sym, stars, &
+             cell, sphhar, atoms, den, vCoul, results )
+    !----------------------------------------------------------------------------
+    ! FLAPW potential generator                           
+    !----------------------------------------------------------------------------
+    ! Generates the Coulomb or Yukawa potential and optionally the 
+    ! density-potential integrals
+    ! vCoul%potdenType = POTDEN_TYPE_POTYUK -> Yukawa case
+    ! It takes a spin variable to indicate in which spin-channel the charge 
+    ! resides.
+    !----------------------------------------------------------------------------
+
+    use m_constants
+    use m_vmts
+    use m_intnv
+    use m_vvac
+    use m_vvacis
+    use m_vvacxy
+    use m_vintcz
+    use m_checkdopall
+    use m_types
+    use m_od_vvac
+    use m_od_vvacis
+    use m_convol
+    use m_psqpw
+    use m_cfft
+    implicit none
+
+    integer,            intent(in)               :: ispin
+    type(t_mpi),        intent(in)               :: mpi
+    type(t_dimension),  intent(in)               :: dimension
+    type(t_oneD),       intent(in)               :: oneD
+    type(t_input),      intent(in)               :: input
+    type(t_field),      intent(inout)            :: field
+    type(t_vacuum),     intent(in)               :: vacuum
+    type(t_sym),        intent(in)               :: sym
+    type(t_stars),      intent(in)               :: stars
+    type(t_cell),       intent(in)               :: cell
+    type(t_sphhar),     intent(in)               :: sphhar
+    type(t_atoms),      intent(in)               :: atoms 
+    type(t_potden),     intent(in)               :: den
+    type(t_potden),     intent(inout)            :: vCoul
+    type(t_results),    intent(inout), optional  :: results
+
+    complex                                      :: vintcza, xint, rhobar
+    integer                                      :: i, i3, irec2, irec3, ivac, j, js, k, k3
+    integer                                      :: lh, n, nzst1
+    integer                                      :: imz, imzxy, ichsmrg, ivfft
+    integer                                      :: l, nat
+    real                                         :: ani, g3, z, sig1dh, vz1dh
+    complex, allocatable                         :: alphm(:,:), psq(:)
+    real,    allocatable                         :: af1(:), bf1(:)
 #ifdef CPP_MPI
     include 'mpif.h'
     integer:: ierr
 #endif
+ 
 
-    ALLOCATE ( alphm(stars%ng2,2),af1(3*stars%mx3),bf1(3*stars%mx3),psq(stars%ng3)  )
-
-
+    
+    allocate ( alphm(stars%ng2,2), af1(3*stars%mx3), bf1(3*stars%mx3), psq(stars%ng3)  )
     vCoul%iter = den%iter
 
 
-    !
-    !     ************** coulomb potential ***********************
-
-    !     ----> create pesudo-charge density coefficients
-
-
-    CALL timestart("psqpw")      
-    CALL psqpw(mpi, atoms,sphhar,stars,vacuum, DIMENSION,cell,input,sym,oneD,&
-         den%pw(:,ispin),den%mt(:,:,:,ispin),den%vacz(:,:,ispin),.FALSE., psq)
-    CALL timestop("psqpw")
-    IF (mpi%irank == 0) THEN
-       !First the vacuum
-       !     ------------------------------------------
-       IF (oneD%odi%d1) THEN
-          !-odim
-          CALL timestart("Vacuum")
-
-          !---> generates the m=0,gz=0 component of the vacuum potential
-          CALL od_vvac(stars,vacuum,cell, psq,den%vacz(:,:,ispin), vCoul%vacz(:,:,ispin))
-
-          !---> generation of the vacuum warped potential components and
-          !---> interstitial pw potential
-          !---> vvacxy_5.F is a symmetrized potential generator
-
-          CALL od_vvacis(oneD%odi%n2d,dimension,vacuum,oneD%odi%nq2,&
-               oneD%odi%kv,cell,oneD%odi%M,stars,oneD%odi%nst2,&
-               oneD, den%vacz(:,:,ispin),den%vacxy(:,:,:,ispin),psq,&
-               vCoul%vacz(:,:,ispin),sym, vCoul%vacxy(:,:,:,ispin),vCoul%pw(:,ispin))
-          CALL timestop("Vacuum")
-
-          !+odim
-       ELSEIF (input%film .AND. .NOT.oneD%odi%d1) THEN
-          !     ----> potential in the  vacuum  region
-          !       
-          CALL timestart("Vacuum") 
-          CALL vvac(vacuum,stars, cell,sym,input,field, psq,den%vacz(:,:,ispin), vCoul%vacz(:,:,ispin),rhobar,sig1dh,vz1dh)
-          CALL vvacis(stars,vacuum, sym,cell, psq, input,field, vCoul%vacxy(:,:,:,ispin))
-
-          CALL vvacxy(stars,vacuum,cell,sym,input,field, den%vacxy(:,:,:,ispin), vCoul%vacxy(:,:,:,ispin), alphm)
-          CALL timestop("Vacuum")
-       END IF
-       !     ------------------------------------------
-       !     ----> potential in the  interstitial  region
-       CALL timestart("interstitial")
-       WRITE (6,FMT=8010)
-8010   FORMAT (/,5x,'coulomb potential in the interstitial region:')
-       IF (input%film .AND. .NOT.oneD%odi%d1) THEN
-          !           -----> create v(z) for each 2-d reciprocal vector
-          ivfft =  3*stars%mx3 
-          !         ivfft = 2*mx3 - 1
-          ani = 1.0/REAL(ivfft)
-          DO  irec2 = 1,stars%ng2
-             i = 0
-             DO i3 = 0,ivfft - 1
-                i = i + 1
-                z = cell%amat(3,3)*i3*ani
-                IF (z.GT.cell%amat(3,3)/2.) z = z - cell%amat(3,3)
-                vintcza = vintcz(stars,vacuum,cell,sym,input,field,&
-                     z,irec2, psq,vCoul%vacxy(:,:,:,ispin),vCoul%vacz(:,:,ispin),rhobar,sig1dh,vz1dh,alphm)
-                af1(i) = REAL(vintcza)
-                bf1(i) = AIMAG(vintcza)
-             ENDDO
-             !                z = (i_sm-1)*ani
-             !                IF (z > 0.5) z = z - 1.0
-             !                af1(i_sm) = af1(i_sm) + z * delta
-             !                bf1(i_sm) = bf1(i_sm) + z * deltb
-             !              ENDDO
-             !            ENDIF
-             !        --> 1-d fourier transform and store the coefficients in vTot%pw( ,1)
-             CALL cfft(af1,bf1,ivfft,ivfft,ivfft,-1)
-             !            delta = ivfft * delta * 2 / fpi ! * amat(3,3)**2 * ani
-             i = 0
-             DO  i3 = 0,ivfft - 1
-                k3 = i3
-                IF (k3 > FLOOR(ivfft/2.) ) k3 = k3 - ivfft
-                i = i + 1
-                IF ((k3.GE.-stars%mx3).AND.(k3.LE.stars%mx3)) THEN
-                   irec3 = stars%ig(stars%kv2(1,irec2),stars%kv2(2,irec2),k3)
-
-                   !                 IF ( (irec2 == 1).AND.(i3 > 0) ) THEN                 ! smooth potential
-                   !                   corr = 2.0*mod(abs(k3),2) - 1.0
-                   !                   bf1(i) = bf1(i) + delta * corr / k3
-                   !                 ENDIF
-
-                   !       ----> only stars within g_max sphere (shz oct.97)
-                   IF (irec3.NE.0) THEN
-                      !
-                      xint = CMPLX(af1(i),bf1(i))*ani
-                      nzst1 = stars%nstr(irec3)/stars%nstr2(irec2)
-                      IF (sym%invs.AND.(.NOT.sym%zrfs)) THEN
-                         xint = xint*stars%rgphs(stars%kv2(1,irec2),stars%kv2(2,irec2),k3)
-                      ENDIF
-                      vCoul%pw(irec3,1) = vCoul%pw(irec3,1) + xint/nzst1
-                   END IF
-                ENDIF
-             ENDDO
-          ENDDO
-       ELSEIF (.NOT.input%film) THEN
-          vCoul%pw(1,ispin) = CMPLX(0.0,0.0)
-          vCoul%pw(2:stars%ng3,ispin)=fpi_const*psq(2:stars%ng3)/(stars%sk3(2:stars%ng3)*stars%sk3(2:stars%ng3))       
-       END IF
-
-       CALL timestop("interstitial")
-
-    ENDIF ! mpi%irank == 0
-    !     --------------------------------------------
-    !     ---> potential in the muffin-tin spheres
-
-    CALL timestart("MT-spheres")
+
+    ! PSEUDO-CHARGE DENSITY COEFFICIENTS
+    call timestart( "psqpw" )      
+    call psqpw( mpi, atoms, sphhar, stars, vacuum, dimension, cell, input, sym, oneD, &
+         den%pw(:,ispin), den%mt(:,:,:,ispin), den%vacz(:,:,ispin), .false., vCoul%potdenType, psq )
+    call timestop( "psqpw" )
+
+
+
+    ! VACUUM POTENTIAL
+    if ( mpi%irank == 0 ) then
+      if ( oneD%odi%d1 ) then
+        call timestart( "Vacuum" )
+        !---> generates the m=0,gz=0 component of the vacuum potential
+        call od_vvac( stars, vacuum, cell, psq, den%vacz(:,:,ispin), vCoul%vacz(:,:,ispin) )
+        !---> generation of the vacuum warped potential components and
+        !---> interstitial pw potential
+        !---> vvacxy_5.F is a symmetrized potential generator
+        call od_vvacis( oneD%odi%n2d, dimension, vacuum, oneD%odi%nq2, &
+             oneD%odi%kv, cell, oneD%odi%M, stars, oneD%odi%nst2, &
+             oneD, den%vacz(:,:,ispin), den%vacxy(:,:,:,ispin), psq, &
+             vCoul%vacz(:,:,ispin), sym, vCoul%vacxy(:,:,:,ispin), vCoul%pw(:,ispin) )
+        call timestop( "Vacuum" )
+        !---> generation of the vacuum warped potential components and       
+      elseif ( input%film .and. .not. oneD%odi%d1 ) then
+        !     ----> potential in the  vacuum  region
+        call timestart( "Vacuum" ) 
+        call vvac( vacuum, stars, cell, sym, input, field, psq, den%vacz(:,:,ispin), vCoul%vacz(:,:,ispin), rhobar, sig1dh, vz1dh )
+        call vvacis( stars, vacuum, sym, cell, psq, input, field, vCoul%vacxy(:,:,:,ispin) )
+        call vvacxy( stars, vacuum, cell, sym, input, field, den%vacxy(:,:,:,ispin), vCoul%vacxy(:,:,:,ispin), alphm )
+        call timestop( "Vacuum" )
+      end if
+
+
+
+      ! INTERSTITIAL POTENTIAL
+      call timestart( "interstitial" )
+      write( 6, fmt=8010 )
+8010  format (/,5x,'coulomb potential in the interstitial region:')
+      ! in case of a film:
+      if ( input%film .and. .not.oneD%odi%d1 ) then
+        ! create v(z) for each 2-d reciprocal vector
+        ivfft = 3 * stars%mx3 
+        ani = 1.0 / real( ivfft )
+        do irec2 = 1, stars%ng2
+          i = 0
+          do i3 = 0, ivfft - 1
+            i = i + 1
+            z = cell%amat(3,3) * i3 * ani
+            if ( z > cell%amat(3,3) / 2. ) z = z - cell%amat(3,3)
+            vintcza = vintcz( stars, vacuum, cell, sym, input, field, z, irec2, psq, &
+                              vCoul%vacxy(:,:,:,ispin), vCoul%vacz(:,:,ispin), &
+                              rhobar, sig1dh, vz1dh, alphm )
+            af1(i) = real( vintcza )
+            bf1(i) = aimag( vintcza )
+          end do
+          !                z = (i_sm-1)*ani
+          !                IF (z > 0.5) z = z - 1.0
+          !                af1(i_sm) = af1(i_sm) + z * delta
+          !                bf1(i_sm) = bf1(i_sm) + z * deltb
+          !              ENDDO
+          !            ENDIF
+          !        --> 1-d fourier transform and store the coefficients in vTot%pw( ,1)
+          call cfft( af1, bf1, ivfft, ivfft, ivfft, -1 )
+          !            delta = ivfft * delta * 2 / fpi ! * amat(3,3)**2 * ani
+          i = 0
+          do i3 = 0, ivfft - 1
+            k3 = i3
+            if ( k3 > floor( ivfft / 2. ) ) k3 = k3 - ivfft
+            i = i + 1
+            if ( ( k3 >= -stars%mx3 ) .and. ( k3 <= stars%mx3 ) ) then
+              irec3 = stars%ig(stars%kv2(1,irec2),stars%kv2(2,irec2),k3)
+              !                 IF ( (irec2 == 1).AND.(i3 > 0) ) THEN                 ! smooth potential
+              !                   corr = 2.0*mod(abs(k3),2) - 1.0
+              !                   bf1(i) = bf1(i) + delta * corr / k3
+              !                 ENDIF
+              !       ----> only stars within g_max sphere (shz oct.97)
+              if ( irec3 /= 0 ) then
+                xint = cmplx( af1(i), bf1(i) ) * ani
+                nzst1 = stars%nstr(irec3) / stars%nstr2(irec2)
+                vCoul%pw(irec3,1) = vCoul%pw(irec3,1) + xint / nzst1
+              end if
+            end if
+          end do
+        end do
+      ! in case of a bulk system:
+      else if ( .not. input%film ) then
+        if ( vCoul%potdenType == POTDEN_TYPE_POTYUK ) then
+          vCoul%pw(1:stars%ng3,ispin) = fpi_const * psq(1:stars%ng3) &
+            / ( stars%sk3(1:stars%ng3) ** 2 + input%preconditioning_param ** 2 )
+          if( abs( real( psq(1) ) ) * cell%omtil < 0.01 ) vCoul%pw(1,ispin) = 0.0
+        else
+          vCoul%pw(1,ispin) = cmplx(0.0,0.0)
+          vCoul%pw(2:stars%ng3,ispin) = fpi_const * psq(2:stars%ng3) / stars%sk3(2:stars%ng3) ** 2
+        end if
+      end if
+    call timestop("interstitial")
+    end if ! mpi%irank == 0
+
+
+
+    ! MUFFIN-TIN POTENTIAL
+    call timestart( "MT-spheres" )
 #ifdef CPP_MPI
-    CALL MPI_BCAST(den%mt,atoms%jmtd*(1+sphhar%nlhd)*atoms%ntype*dimension%jspd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
+    call MPI_BCAST( den%mt, atoms%jmtd * ( 1 + sphhar%nlhd ) * atoms%ntype * dimension%jspd, MPI_DOUBLE_PRECISION, 0, mpi%mpi_comm, ierr )
 #endif
-    CALL vmts(mpi, stars,sphhar,atoms, sym,cell,oneD, vCoul%pw(:,ispin),den%mt(:,0:,:,ispin), vCoul%mt(:,0:,:,ispin))
-    !     --------------------------------------------
-    CALL timestop("MT-spheres")
-
-    IF (mpi%irank == 0) THEN
-       !     ---> check continuity of coulomb potential
-       IF (input%vchk) THEN
-          CALL timestart("checking")
-          CALL checkDOPAll(input,DIMENSION,sphhar,stars,atoms,sym,vacuum,oneD,&
-               cell,vCoul,ispin)
-          CALL timestop("checking")
-       END IF
-
-       !Calculate potential-density integrals if results-variable is present!
-       IF (PRESENT(results)) THEN
-          IF (input%total) THEN
-             CALL timestart("den-pot integrals")
-             !
-             !     CALCULATE THE INTEGRAL OF n*Vcoulomb
-             !
-             WRITE (6,FMT=8020)
-             WRITE (16,FMT=8020)
-8020         FORMAT (/,10x,'density-coulomb potential integrals',/)
-             !
-             !       interstitial first
-             !
-             !       convolute ufft and pot: F(G) = \sum_(G') U(G - G') V(G')
-             !
-             CALL convol(stars, vCoul%pw_w(:,ispin), vCoul%pw(:,ispin), stars%ufft)
-             !
-             results%te_vcoul = 0.0
-             CALL int_nv(ispin,stars,vacuum,atoms,sphhar, cell,sym,input,oneD,&
-                  vCoul,den, results%te_vcoul)
-
-             WRITE (6,FMT=8030) results%te_vcoul
-             WRITE (16,FMT=8030) results%te_vcoul
-8030         FORMAT (/,10x,'total density-coulomb potential integral :', t40,f20.10)
-
-             CALL timestop("den-pot integrals")
-          END IF
-          !
-          !
-       ENDIF
-    ENDIF !irank==0
-
-
-  END SUBROUTINE vgen_coulomb
-END MODULE m_vgen_coulomb
+    call vmts( input, mpi, stars, sphhar, atoms, sym, cell, oneD, vCoul%pw(:,ispin), &
+               den%mt(:,0:,:,ispin), vCoul%potdenType, vCoul%mt(:,0:,:,ispin) )
+    call timestop( "MT-spheres" )
+
+
+
+    if( vCoul%potdenType == POTDEN_TYPE_POTYUK ) return
+
+
+
+    if ( mpi%irank == 0 ) then
+      CHECK_CONTINUITY: if ( input%vchk ) then
+        call timestart( "checking" )
+        call checkDOPAll( input, dimension, sphhar, stars, atoms, sym, vacuum, oneD, &
+                          cell, vCoul, ispin )
+        call timestop( "checking" )
+      end if CHECK_CONTINUITY
+
+      CALCULATE_DENSITY_POTENTIAL_INTEGRAL: if ( present( results ) ) then
+        if ( input%total ) then
+          call timestart( "den-pot integrals" )
+          !     CALCULATE THE INTEGRAL OF n*Vcoulomb
+          write( 6, fmt=8020 )
+          write( 16, fmt=8020 )
+8020      format (/,10x,'density-coulomb potential integrals',/)
+          !       interstitial first
+          !       convolute ufft and pot: F(G) = \sum_(G') U(G - G') V(G')
+          call convol( stars, vCoul%pw_w(:,ispin), vCoul%pw(:,ispin), stars%ufft )
+          results%te_vcoul = 0.0
+          call int_nv( ispin, stars, vacuum, atoms, sphhar, cell, sym, input, oneD, &
+                       vCoul, den, results%te_vcoul )
+
+          write( 6, fmt=8030 ) results%te_vcoul
+          write( 16, fmt=8030 ) results%te_vcoul
+8030      format (/,10x,'total density-coulomb potential integral :', t40,f20.10)
+
+          call timestop( "den-pot integrals" )
+        end if
+      end if CALCULATE_DENSITY_POTENTIAL_INTEGRAL
+    end if !irank==0
+
+  end subroutine vgen_coulomb
+
+end module m_vgen_coulomb
diff --git a/vgen/vmts.F90 b/vgen/vmts.F90
index 19aee6bc076864634e491a63e43c37de3c3c78d7..9a3bd9efa1725e7ae1def85cef3050be203aa50e 100644
--- a/vgen/vmts.F90
+++ b/vgen/vmts.F90
@@ -1,160 +1,197 @@
-MODULE m_vmts
-  !     *******************************************************************
-  !     this subroutine calculates the lattice harmonics expansion coeffi-*
-  !     cients of the coulomb potential for all atom types                *
-  !                                c.l.fu, r.podloucky                    *
-  !     *******************************************************************
-CONTAINS
-  SUBROUTINE vmts(mpi,stars,sphhar,atoms,&
-       &                sym,cell,oneD,&
-       &                vpw,rho,&
-       &                vr)
+module m_vmts
+
+contains
+
+  subroutine vmts( input, mpi, stars, sphhar, atoms, sym, cell, oneD, vpw, rho, potdenType, vr )
+
+  !-------------------------------------------------------------------------
+  ! This subroutine calculates the lattice harmonics expansion coefficients 
+  ! of the Coulomb / Yukawa potential for all atom types.                     
+  !
+  ! In more detail:
+  ! the radius-dependent coefficient of the potential is
+  ! V_{lm}(r) = \int_0^R G_l(r,r') \rho_{lm}(r') r'^2 dr' + V_{lm}(R) P_l(r)
+  ! where 
+  ! [sphere boundary contribution - first part of code:]
+  ! V_{lm}(R) is the spherical harmonics expansion of the interstitial 
+  ! potential,
+  ! P_l(r) is the derivative of the spherical Green's function on the sphere 
+  ! boundary (times a constant),
+  ! [sphere interior contribution - second part of code:]
+  ! G_l(r,r') ) = green_factor u_1(r_<) u_2(r_>) is the spherical Green's 
+  ! function with homogeneous solutions u_1 and u_2 and 
+  ! r_< = min(r,r') and r_> = max(r,r')
+  ! The integral is split in a part where r'=r_< and a part where r'=r_> and
+  ! the integral from r to R is split in \int_0^R - \int_0^r. Resulting 
+  ! terms depending solely on R (not on r) are summarised in the variable 
+  ! termsR.
+  !
+  ! More information and equations can be found in
+  ! F. Tran, P. Blaha: Phys. Rev. B 83, 235118(2011) 
+  !-------------------------------------------------------------------------
 
 #include"cpp_double.h"
-    USE m_constants
-    USE m_types
-    USE m_intgr, ONLY : intgr2
-    USE m_phasy1
-    USE m_sphbes
-    USE m_od_phasy
-
-    IMPLICIT NONE
-
-    !     .. Scalar Arguments ...
-    TYPE(t_mpi),INTENT(IN)     :: mpi
-    TYPE(t_stars),INTENT(IN)   :: stars
-    TYPE(t_sphhar),INTENT(IN)  :: sphhar
-    TYPE(t_atoms),INTENT(IN)   :: atoms
-    TYPE(t_sym),INTENT(IN)     :: sym
-    TYPE(t_cell),INTENT(IN)    :: cell
-    TYPE(t_oneD),INTENT(IN)    :: oneD
-
-    !     .. Array Arguments ..
-    COMPLEX, INTENT (IN) :: vpw(:)!(stars%ng3,input%jspins)
-    REAL,    INTENT (IN) :: rho(:,0:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype)
-    REAL,    INTENT (OUT):: vr(:,0:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype)
-
-    !     .. Local Scalars ..
-    COMPLEX cp,sm
-    REAL rmt2l,rmtl,ror,rr,rrlr,fpl21
-    INTEGER i,jm,k,l,l21,lh ,n,nd ,lm,n1,nat,m
-
-    !     .. Local Arrays ..
-    COMPLEX vtl(0:sphhar%nlhd,atoms%ntype)
+    use m_constants
+    use m_types
+    use m_intgr, only : intgr2
+    use m_phasy1
+    use m_sphbes
+    use m_od_phasy
+    use m_SphBessel
+    implicit none
+
+    type(t_input),  intent(in)        :: input
+    type(t_mpi),    intent(in)        :: mpi
+    type(t_stars),  intent(in)        :: stars
+    type(t_sphhar), intent(in)        :: sphhar
+    type(t_atoms),  intent(in)        :: atoms
+    type(t_sym),    intent(in)        :: sym
+    type(t_cell),   intent(in)        :: cell
+    type(t_oneD),   intent(in)        :: oneD
+    complex,        intent(in)        :: vpw(:)!(stars%ng3,input%jspins)
+    real,           intent(in)        :: rho(:,0:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype)
+    integer,        intent(in)        :: potdenType
+    real,           intent(out)       :: vr(:,0:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype)
+
+    complex                           :: cp, sm
+    integer                           :: i, jm, k, l, lh, n, nd, lm, n1, nat, m, imax, lmax
+    complex                           :: vtl(0:sphhar%nlhd, atoms%ntype)
+    complex                           :: pylm(( atoms%lmaxd + 1 ) ** 2, atoms%ntype)
+    real                              :: green_factor, termsR
+    real                              :: green_1    (1:atoms%jmtd), green_2    (1:atoms%jmtd)
+    real                              :: integrand_1(1:atoms%jmtd), integrand_2(1:atoms%jmtd)
+    real                              :: integral_1 (1:atoms%jmtd), integral_2 (1:atoms%jmtd)
+    real                              :: sbf(0:atoms%lmaxd)
+    real, allocatable, dimension(:,:) :: il, kl
+    
     !$ COMPLEX vtl_loc(0:sphhar%nlhd,atoms%ntype)
-    COMPLEX pylm( (atoms%lmaxd+1)**2 ,atoms%ntype )
-    REAL    f1r(atoms%jmtd),f2r(atoms%jmtd),x1r(atoms%jmtd),x2r(atoms%jmtd)
-    REAL    sbf(0:atoms%lmaxd),rrl(atoms%jmtd),rrl1(atoms%jmtd)
 #ifdef CPP_MPI
-    INCLUDE 'mpif.h'
-    INTEGER ierr(3)
-    COMPLEX, ALLOCATABLE :: c_b(:)
+    include 'mpif.h'
+    integer                       :: ierr(3)
+    complex, allocatable          :: c_b(:)
 
-    ! ..  External Subroutines
-    EXTERNAL MPI_REDUCE
+    external MPI_REDUCE
 #endif
     integer :: OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM
 
-    ! calculate lattice harmonics expansion coefficients of the
-    ! interstitial coulomb potential on the sphere boundaries
 
-    vtl(:,:) = CMPLX(0.0,0.0)
 
+    ! SPHERE BOUNDARY CONTRIBUTION to the coefficients calculated from the values
+    ! of the interstitial Coulomb / Yukawa potential on the sphere boundary
+
+    vtl(:,:) = cmplx( 0.0, 0.0 )
 #ifdef CPP_MPI
-    CALL MPI_BCAST(vpw,SIZE(vpw),CPP_MPI_COMPLEX,0,mpi,ierr)
+    call MPI_BCAST( vpw, size(vpw), CPP_MPI_COMPLEX, 0, mpi, ierr )
 #endif
 
-    ! g=0 component
-    IF (mpi%irank == 0) THEN
-       DO n = 1,atoms%ntype
-          vtl(0,n) = sfp_const*vpw(1)
-       ENDDO
-    ENDIF
-
-    ! g.ne.0 components
-    !$OMP PARALLEL DEFAULT(NONE) &
-    !$OMP& SHARED(mpi,stars,vpw,oneD,atoms,sym,cell,sphhar,vtl) &
-    !$OMP& PRIVATE(k,cp,pylm,nat,n,sbf,nd,lh,sm,jm,m,lm,l)&
-    !$OMP& PRIVATE(vtl_loc) 
-    !$ vtl_loc(:,:) = CMPLX(0.d0,0.d0)
-    !$OMP DO
-    DO k = mpi%irank+2, stars%ng3, mpi%isize
-       cp = vpw(k)*stars%nstr(k)
-       IF (.NOT.oneD%odi%d1) THEN
-          CALL phasy1(atoms,stars,sym,cell,k,pylm)
-       ELSE
-          !-odim
-          CALL od_phasy(atoms%ntype,stars%ng3,atoms%nat,atoms%lmaxd,atoms%ntype,atoms%neq,atoms%lmax,&
-                        atoms%taual,cell%bmat,stars%kv3,k,oneD%odi,oneD%ods,pylm)
-          !+odim
-       END IF
-       
-       nat = 1
-       DO n = 1,atoms%ntype
-          CALL sphbes(atoms%lmax(n),stars%sk3(k)*atoms%rmt(n),sbf)
-          nd = atoms%ntypsy(nat)
-          DO lh = 0,sphhar%nlh(nd)
-             l = sphhar%llh(lh,nd)
-             sm = (0.,0.)
-             DO jm = 1,sphhar%nmem(lh,nd)
-                m = sphhar%mlh(jm,lh,nd)
-                lm = l*(l+1) + m + 1 
-                sm = sm + CONJG(sphhar%clnu(jm,lh,nd))*pylm(lm,n)
-             ENDDO
-             !$ IF (.false.) THEN
-             vtl(lh,n) = vtl(lh,n) + cp*sbf(l)*sm
-             !$ ENDIF
-             !$ vtl_loc(lh,n) = vtl_loc(lh,n) + cp*sbf(l)*sm
-          ENDDO
-          nat = nat + atoms%neq(n)
-       ENDDO
-    ENDDO
-    !$OMP END DO
-
-    !$OMP CRITICAL
+    ! q=0 component
+    if ( mpi%irank == 0 ) then
+      vtl(0,1:atoms%ntype) = sfp_const * vpw(1)
+    end if
+
+    ! q/=0 components
+    !$omp parallel default( none ) &
+    !$omp& shared( mpi, stars, vpw, oneD, atoms, sym, cell, sphhar, vtl ) &
+    !$omp& private( k, cp, pylm, nat, n, sbf, nd, lh, sm, jm, m, lm, l ) &
+    !$omp& private( vtl_loc ) 
+    !$ vtl_loc(:,:) = cmplx(0.d0,0.d0)
+    !$omp do
+    do k = mpi%irank+2, stars%ng3, mpi%isize
+      cp = vpw(k) * stars%nstr(k)
+      if ( .not. oneD%odi%d1 ) then
+        call phasy1( atoms, stars, sym, cell, k, pylm )
+      else
+        call od_phasy( atoms%ntype, stars%ng3, atoms%nat, atoms%lmaxd, atoms%ntype, &
+            atoms%neq, atoms%lmax, atoms%taual, cell%bmat, stars%kv3, k, oneD%odi, oneD%ods, pylm )
+      end if
+      nat = 1
+      do n = 1, atoms%ntype
+        call sphbes( atoms%lmax(n), stars%sk3(k) * atoms%rmt(n), sbf )
+        nd = atoms%ntypsy(nat)
+        do lh = 0, sphhar%nlh(nd)
+          l = sphhar%llh(lh,nd)
+          sm = (0.0,0.0)
+          do jm = 1, sphhar%nmem(lh,nd)
+            m = sphhar%mlh(jm,lh,nd)
+            lm = l * ( l + 1 ) + m + 1 
+            sm = sm + conjg( sphhar%clnu(jm,lh,nd) ) * pylm(lm,n)
+          end do
+        !$ if (.false.) then
+        vtl(lh,n) = vtl(lh,n) + cp * sbf(l) * sm
+        !$ end if
+        !$ vtl_loc(lh,n) = vtl_loc(lh,n) + cp * sbf(l) * sm
+        end do
+        nat = nat + atoms%neq(n)
+      end do
+    end do
+    !$omp end do
+    !$omp critical
     !$ vtl = vtl + vtl_loc
-    !$OMP END CRITICAL
-    !$OMP END PARALLEL
+    !$omp end critical
+    !$omp end parallel
 #ifdef CPP_MPI
-    n1 = (sphhar%nlhd+1)*atoms%ntype
-    ALLOCATE(c_b(n1))
-    CALL MPI_REDUCE(vtl,c_b,n1,CPP_MPI_COMPLEX,MPI_SUM,0, mpi%mpi_comm,ierr)
-    IF (mpi%irank.EQ.0) vtl=reshape(c_b,(/sphhar%nlhd+1,atoms%ntype/))
-    DEALLOCATE (c_b)
+    n1 = ( sphhar%nlhd + 1 ) * atoms%ntype
+    allocate( c_b(n1) )
+    call MPI_REDUCE( vtl, c_b, n1, CPP_MPI_COMPLEX, MPI_SUM, 0, mpi%mpi_comm, ierr )
+    if ( mpi%irank == 0 ) vtl = reshape( c_b, (/sphhar%nlhd+1,atoms%ntype/) )
+    deallocate( c_b )
 #endif
 
-    !     ----> solution of the poisson's equation
+
+
+    ! SPHERE INTERIOR CONTRIBUTION to the coefficients calculated from the 
+    ! values of the sphere Coulomb/Yukawa potential on the sphere boundary
+
+    if( mpi%irank == 0 ) then
+    if ( potdenType == POTDEN_TYPE_POTYUK ) then
+      allocate( il(0:atoms%lmaxd, 1:atoms%jmtd), kl(0:atoms%lmaxd, 1:atoms%jmtd) )
+    end if
+
     nat = 1
-    DO  n = 1,atoms%ntype
-       nd = atoms%ntypsy(nat)
-       DO  lh = 0,sphhar%nlh(nd)
-          l = sphhar%llh(lh,nd)
-          l21 = 2*l + 1
-          fpl21 = fpi_const/l21
-          DO i = 1,atoms%jri(n)
-             rrl(i) = atoms%rmsh(i,n)**l
-             rrl1(i) = 1./( rrl(i) * atoms%rmsh(i,n) )
-             x1r(i) = rrl(i)*rho(i,lh,n)
-             x2r(i) = rrl1(i)*rho(i,lh,n)
-          ENDDO
-          CALL intgr2(x1r,atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),f1r)
-          CALL intgr2(x2r,atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),f2r)
-          rmtl = 1./atoms%rmt(n)**l
-          rmt2l = 1./atoms%rmt(n)**l21
-          DO  i = 1,atoms%jri(n)
-             rrlr = rrl(i)*rmt2l
-             ror = rrl(i)*rmtl
-             vr(i,lh,n) = fpl21 * (rrl1(i)*f1r(i)-rrlr*f1r(atoms%jri(n))+&
-                                   rrl(i) * (f2r(atoms%jri(n))-f2r(i))) + ror*vtl(lh,n)
-          ENDDO
-       ENDDO
-       nat = nat + atoms%neq(n)
-    ENDDO
-    DO  n = 1,atoms%ntype
-       DO  i = 1,atoms%jri(n)
-          rr = atoms%rmsh(i,n)/atoms%rmt(n)
-          vr(i,0,n) = vr(i,0,n)-sfp_const*(1.-rr)/atoms%rmsh(i,n)*atoms%zatom(n)
-       ENDDO
-    ENDDO
-  END SUBROUTINE vmts
-END MODULE m_vmts
+    do n = 1, atoms%ntype
+      nd = atoms%ntypsy(nat)
+      imax = atoms%jri(n)
+      lmax = sphhar%llh(sphhar%nlh(nd), nd)
+      if ( potdenType == POTDEN_TYPE_POTYUK ) then
+        do concurrent (i = 1:imax)
+          call ModSphBessel( il(0:,i), kl(0:,i), input%preconditioning_param * atoms%rmsh(i,n), lmax )
+        end do
+      end if
+      do lh = 0, sphhar%nlh(nd)
+        l = sphhar%llh(lh,nd)
+        if ( potdenType == POTDEN_TYPE_POTYUK ) then
+          green_1(1:imax) = il(l,1:imax)
+          green_2(1:imax) = kl(l,1:imax)
+          green_factor    = fpi_const * input%preconditioning_param
+        else
+          green_1(1:imax) = atoms%rmsh(1:imax,n) ** l
+          green_2(1:imax) = 1.0 / ( green_1(1:imax) * atoms%rmsh(1:imax,n) )
+          green_factor    = fpi_const / ( 2 * l + 1 )
+        end if
+        integrand_1(1:imax) = green_1(1:imax) * rho(1:imax,lh,n)
+        integrand_2(1:imax) = green_2(1:imax) * rho(1:imax,lh,n)
+        call intgr2( integrand_1(1:imax), atoms%rmsh(1,n), atoms%dx(n), imax, integral_1(1:imax) )
+        call intgr2( integrand_2(1:imax), atoms%rmsh(1,n), atoms%dx(n), imax, integral_2(1:imax) )
+        termsR = integral_2(imax) + ( vtl(lh,n) / green_factor - integral_1(imax) * green_2(imax) ) / green_1(imax)
+        vr(1:imax,lh,n) = green_factor * (   green_1(1:imax) * ( termsR - integral_2(1:imax) ) &
+                                           + green_2(1:imax) *            integral_1(1:imax)   )
+      end do
+      nat = nat + atoms%neq(n)
+    end do
+    if ( potdenType == POTDEN_TYPE_POTYUK ) then
+      deallocate( il, kl )
+    end if
+
+    
+
+    if ( potdenType /= POTDEN_TYPE_POTYUK ) then
+      do n = 1, atoms%ntype
+        vr(1:atoms%jri(n),0,n) = vr(1:atoms%jri(n),0,n) - sfp_const * ( 1.0 / atoms%rmsh(1:atoms%jri(n),n) - 1.0 / atoms%rmt(n) ) * atoms%zatom(n)
+      end do
+    end if
+
+    end if
+
+  end subroutine vmts
+
+end module m_vmts