fleur.F90 28 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
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MODULE m_fleur
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  IMPLICIT NONE
CONTAINS
  SUBROUTINE fleur_execute(mpi_comm)

    !     ***************************************************************
    !
    !     based on flapw7 (c.l.fu, m.weinert, e.wimmer):
    !     full potential linearized augmented plane wave method for thin
    !     films and superlattices (version 7 ---- general symmetry)
    !     symmetry part       ---  e.wimmer
    !     potential generator ---  c.l.fu,r.podloucky
    !     matrix elements     ---  m.weinert
    !     charge density      ---  c.l.fu
    !                                c.l.fu        1987
    !     2nd variation diagon.  --- r.-q. wu      1992
    !     forces a la Yu et al   --- r.podloucky   1995
    !     full relativistic core --- a.shick       1996
    !     broyden mixing         --- r.pentcheva   1996
    !     gga (pw91, pbe)        --- t.asada       1997
    !     local orbitals         --- p.kurz        1997
    !     automatic symmetry     --- w.hofer       1997
    !     core tails & start     --- r.abt         1998
    !     spin orbit coupling    --- a.shick,x.nie 1998
    !     non-colinear magnet.   --- p.kurz        1999
    !     one-dimensional        --- y.mokrousov   2002
    !     exchange parameters    --- m.lezaic      2004
    !
    !                       g.bihlmayer, s.bluegel 1999
    !     ***************************************************************
    !----------------------------------------
    ! this routine is the main PROGRAM

    USE m_types
    USE m_constants
    USE m_fleur_init
    USE m_pldngen
    USE m_optional
    USE m_vgen
    USE m_rhodirgen
    USE m_writexcstuff
    USE m_vmatgen
    USE m_icorrkeys
    USE m_eigen
    USE m_eigenso
    USE m_fermie
    USE m_force0
    USE m_cdngen
    USE m_totale
    USE m_potdis
    USE m_mix
    USE m_xmlOutput
    USE m_juDFT_time
    USE m_calc_hybrid
    !          USE m_jcoff
    !          USE m_jcoff2
    !          USE m_ssomat
    USE m_wann_optional
    USE m_wannier
    USE m_bs_comfort

    USE m_gen_map
    USE m_dwigner
    !          USE m_generate_pntgpt
    !          USE m_rotate_eig
    USE m_ylm
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#ifdef CPP_MPI
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    USE m_mpi_bc_all,  ONLY : mpi_bc_all
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#endif
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    USE m_eig66_io,   ONLY : open_eig, close_eig
    IMPLICIT NONE

    INTEGER,INTENT(IN) :: mpi_comm

    !     Types, these variables contain a lot of data!
    TYPE(t_input)    :: input
    TYPE(t_dimension):: DIMENSION
    TYPE(t_atoms)    :: atoms
    TYPE(t_sphhar)   :: sphhar
    TYPE(t_cell)     :: cell
    TYPE(t_stars)    :: stars
    TYPE(t_sym)      :: sym
    TYPE(t_noco)     :: noco
    TYPE(t_vacuum)   :: vacuum
    TYPE(t_sliceplot):: sliceplot
    TYPE(t_banddos)  :: banddos
    TYPE(t_obsolete) :: obsolete
    TYPE(t_enpara)   :: enpara
    TYPE(t_xcpot)    :: xcpot
    TYPE(t_results)  :: results
    TYPE(t_jij)      :: jij
    TYPE(t_kpts)     :: kpts
    TYPE(t_hybrid)   :: hybrid
    TYPE(t_oneD)     :: oneD
    TYPE(t_mpi)      :: mpi
    TYPE(t_wann)     :: wann
    TYPE(t_potden)   :: v,vx

    !     .. Local Scalars ..
    INTEGER:: eig_id
    INTEGER:: it,ithf
    LOGICAL:: stop80,reap,l_endit,l_opti,l_cont
    !--- J<
    INTEGER             :: phn
    REAL, PARAMETER     :: tol = 1.e-8
    INTEGER             :: qcount ,imt,i_J,j_J
    !--- J>
    !     HF/hybrid-functionals/EXX
    LOGICAL               ::  l_restart
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#ifdef CPP_MPI
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    INCLUDE 'mpif.h'
    INTEGER:: ierr(2)
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#endif
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    INTEGER, ALLOCATABLE :: eig_idList(:)
    mpi%mpi_comm = mpi_comm
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    CALL timestart("Initialization")
    CALL fleur_init(mpi,input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,&
         sliceplot,banddos,obsolete,enpara,xcpot,results,jij,kpts,hybrid,&
         oneD,wann,l_opti)
    CALL timestop("Initialization")
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    IF (l_opti) THEN
       IF (sliceplot%iplot .AND. (mpi%irank==0) ) THEN
          IF (noco%l_noco) THEN
             CALL pldngen(sym,stars,atoms,sphhar,vacuum,&
                  cell,input,noco,oneD,sliceplot)
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          ENDIF
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       ENDIF
       CALL OPTIONAL(mpi,atoms,sphhar,vacuum,DIMENSION,&
            stars,input,sym,cell,sliceplot,obsolete,xcpot,noco,oneD)
    ENDIF
    !
    IF (sliceplot%iplot)      CALL juDFT_end("density plot o.k.",mpi%irank)
    IF (input%strho)          CALL juDFT_end("starting density generated",mpi%irank)
    IF (input%swsp)           CALL juDFT_end("spin polarised density generated",mpi%irank)
    IF (input%lflip)          CALL juDFT_end("magnetic moments flipped",mpi%irank)
    IF (input%l_bmt)          CALL juDFT_end('"cdnbmt" written',mpi%irank)


    !+Wannier
    input%l_wann = .FALSE.
    INQUIRE (file='wann_inp',exist=input%l_wann)
    IF (input%l_wann.AND.(mpi%irank==0).AND.(.NOT.wann%l_bs_comf)) THEN
       IF(mpi%isize.NE.1) CALL juDFT_error('No Wannier+MPI at the moment',calledby = 'fleur')
       CALL wann_optional(input,atoms,sym,cell,oneD,noco,wann)
    END IF
    IF (wann%l_gwf) input%itmax = 1
    l_real = (sym%invs).AND.(.NOT.noco%l_noco) ! Is this right? I took it from eigen.
    !-Wannier

    ALLOCATE (eig_idList(wann%nparampts))

    l_restart = .TRUE.

    it     = 0
    ithf   = 0
    l_cont = ( it < input%itmax )
    results%last_distance = -1.0
    IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('scfLoop')

    DO WHILE (l_cont)

       it = it + 1
       !+t3e
       IF (input%alpha.LT.10.0) THEN

          IF (it.GT.1) THEN
             obsolete%pot8 = .FALSE.
             input%alpha = input%alpha - NINT(input%alpha)
          END IF
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          CALL resetIterationDependentTimers()
          CALL timestart("Iteration")
          IF (mpi%irank.EQ.0) THEN
             WRITE(*,"(a,i3)",advance="no") "Iteration:",it
             !-t3e
             WRITE (6,FMT=8100) it
             WRITE (16,FMT=8100) it
8100         FORMAT (/,10x,'   it=    ',i5)
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             IF (.NOT.obsolete%pot8) THEN

                !      ----> potential generator
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                !
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                !---> pk non-collinear
                !--->        reload the density matrix from file rhomat_in
                !--->        calculate spin-up and -down density for USE in the
                !--->        potential generator and store the direction of
                !--->        magnetization on file dirofmag
                IF (noco%l_noco) THEN
                   CALL timestart("gen. spin-up and -down density")
                   CALL rhodirgen(DIMENSION,sym,stars,atoms,sphhar,&
                        vacuum,22,cell,input,oneD)
                   CALL timestop("gen. spin-up and -down density")
                ENDIF
                !---> pk non-collinear
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                reap=.NOT.obsolete%disp
                input%total = .TRUE.
             ENDIF!(obsolete%pot8)
          ENDIF !mpi%irank.eq.0
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#ifdef CPP_MPI
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          CALL MPI_BCAST(input%total,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
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#endif
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          !--- J<
          IF(jij%l_jenerg) GOTO 234

          jij%alph1(:)=noco%alph(:)
          stop80= .FALSE.
          IF ((noco%l_soc.AND.noco%l_ss)) THEN
             IF ((.NOT.wann%l_gwf).AND.&
                  ((jij%l_J).OR.(jij%nqpt/=1).OR.(jij%nmagn/=1).OR.(jij%phnd/=1))) THEN
                CALL juDFT_error("fleur: J-loop with ss+soc", calledby ="fleur")
             END IF
          END IF
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          DO qcount=1,jij%nqpt
             IF (jij%l_J) THEN
                noco%qss(:)=jij%qj(:,qcount)
                jij%qn = ( noco%qss(1)**2 + noco%qss(2)**2 + noco%qss(3)**2 )
             END IF
             IF ((input%l_wann.OR.jij%l_J).AND.(mpi%irank.EQ.0)) THEN
                WRITE(6,*) 'qss=(',noco%qss(1),',',noco%qss(2),',',noco%qss(3),')'
                CALL timestart("Q-point for J_ij(total)")
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             ENDIF
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             IF ( noco%l_soc ) THEN
                dimension%neigd2 = dimension%neigd*2
             ELSE
                dimension%neigd2 = dimension%neigd
             END IF

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             !HF
             IF (hybrid%l_hybrid) CALL  calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,&
                  cell,vacuum,oneD,banddos,results,sym,xcpot,v,it  )
             !#endif

             DO pc = 1, wann%nparampts
                !---> gwf
                IF (wann%l_sgwf.OR.wann%l_ms) THEN
                   noco%qss(:) = wann%param_vec(:,pc)
                   jij%qn = (noco%qss(1)**2 + noco%qss(2)**2 + noco%qss(3)**2)
                   noco%alph(:) = wann%param_alpha(:,pc)
                ELSE IF (wann%l_socgwf) THEN
                   IF(wann%l_dim(2)) noco%phi   = tpi_const * wann%param_vec(2,pc)
                   IF(wann%l_dim(3)) noco%theta = tpi_const * wann%param_vec(3,pc)
                END IF
                !---< gwf

                IF (.NOT.obsolete%pot8) THEN
                   CALL timestart("generation of potential")
                   IF (mpi%irank==0) WRITE(*,"(a)",advance="no") " * Potential generation "
                   CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,&
                        sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,v,vx)
                   CALL timestop("generation of potential")

                   IF (mpi%irank.EQ.0) THEN
                      !---> pk non-collinear
                      !--->          generate the four component matrix potential from spin up
                      !--->          and down potentials and direction of the magnetic field
                      IF (noco%l_noco) THEN
                         CALL timestart("generation of potential-matrix")
                         CALL vmatgen(stars, atoms,sphhar,vacuum,sym,input,oneD,8,22,26)
                         CALL timestop("generation of potential-matrix")
                      ENDIF
                      !---> end pk non-collinear
                      !---> do some output for the tddft calculations:
                      IF (input%gw /= 0) THEN
                         CALL write_xcstuff(sphhar,atoms,DIMENSION,sym, stars,vacuum,input)
                      ENDIF
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                      !
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                   ENDIF ! mpi%irank.eq.0

                   !
                   !+t3e
                ENDIF ! .not.obsolete%pot8
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#ifdef CPP_MPI
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                CALL MPI_BARRIER(mpi%mpi_comm,ierr)
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#endif

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                !
                !          ----> eigenvalues and eigenfunctions
                !
                !--- J<
                IF(jij%l_disp)THEN
                   jij%mtypes=1
                   jij%nmagn=1
                   jij%phnd=1
                ENDIF
                i_J=1
                DO imt=1,jij%mtypes
                   DO j_J=i_J,jij%nmagn
                      DO phn=1,jij%phnd
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                         input%eigvar(1)= .TRUE.
                         input%eigvar(2)= .TRUE.
                         input%eigvar(3)= .TRUE.
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                         input%eigvar(2)= input%eigvar(2) .AND. ( noco%l_soc .AND. (.NOT.noco%l_noco) )
                         ! eigvar(1/2)= 1st/2nd var. ; eigvar(3)= calc density,etc
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                         IF ( noco%l_soc .AND. (.NOT.noco%l_noco) ) THEN
                            input%evonly(1)= .FALSE.
                            input%evonly(2)= input%eonly
                         ELSE
                            input%evonly(1)= input%eonly
                            input%evonly(2)= .FALSE.
                         ENDIF
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                         IF ( input%eigvar(1).OR.input%eigvar(2) ) THEN
                            IF (jij%l_J) THEN
                               input%tkb=0.
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#ifdef CPP_NEVER
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                               CALL jcoff(i_J,j_J,phn,mpi,atoms,atoms, noco,jij)
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#endif
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                            ENDIF
                            IF (input%eigvar(1)) THEN
                               CALL timestart("generation of hamiltonian and diagonalization (total)")

                               ! WRITE(6,fmt='(A)') 'Starting 1st variation ...'
                               CALL timestart("eigen")
                               IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Eigenvalue problem "
                               CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
                                    sym,kpts,DIMENSION,vacuum,input,cell,enpara,banddos,noco,jij,oneD,hybrid,&
                                    it,eig_id, results,v,vx)
                               eig_idList(pc) = eig_id
                               CALL timestop("eigen")
                               !
                               !                   add all contributions to total energy
                               !
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#ifdef CPP_MPI
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                               ! send all result of local total energies to the r
                               IF (mpi%irank==0) THEN
                                  CALL MPI_Reduce(MPI_IN_PLACE,results%te_hfex%valence,&
                                       1,MPI_REAL8,MPI_SUM,0,mpi%mpi_comm,ierr(1))
                                  CALL MPI_Reduce(MPI_IN_PLACE,results%te_hfex%core,&
                                       1,MPI_REAL8,MPI_SUM,0,mpi%mpi_comm,ierr(1))
                               ELSE
                                  CALL MPI_Reduce(results%te_hfex%valence,MPI_IN_PLACE,&
                                       1,MPI_REAL8,MPI_SUM,0, mpi%mpi_comm,ierr(1))
                                  CALL MPI_Reduce(results%te_hfex%core,MPI_IN_PLACE,&
                                       1,MPI_REAL8,MPI_SUM,0, mpi%mpi_comm,ierr(1))
                               ENDIF
                               !                                  END IF
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#endif

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                            ENDIF
                            IF (input%eigvar(2)) THEN
                               ! RS: open unit for SOC vectors for GW
                               IF(noco%l_soc.AND.input%gw.EQ.2) THEN
                                  WRITE(6,'(A)') 'RS: open SOCVEC unit 4649'
                                  OPEN(4649,file='SOCVEC',form='unformatted')
                               ENDIF
                               ! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
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                               CALL eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
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                                    obsolete,sym,cell,noco,input,kpts, oneD)
                               IF(noco%l_soc.AND.input%gw.EQ.2) THEN
                                  CLOSE(4649)
                                  INQUIRE(1014,opened=l_endit)
                                  IF(l_endit) CLOSE(1014)
                                  INQUIRE(667,opened=l_endit)
                                  IF(l_endit) CLOSE(667)
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                                  CALL juDFT_end("GW+SOC finished",mpi%irank)
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                               ENDIF
                            ENDIF
                            CALL timestop("generation of hamiltonian and diagonalization (total)")

#ifdef CPP_MPI
                            CALL MPI_BARRIER(mpi%mpi_comm,ierr)
#endif

                         ENDIF ! ( input%eigvar(1) .OR. input%eigvar(2) )

                         IF ( input%eigvar(3) .AND. noco%l_soc .AND. noco%l_ss ) THEN
#ifdef CPP_NEVER
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                            CALL ssomat(eig_id, mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
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                                 sym,cell,noco,input,obsolete,kpts,oneD,MPI_DOUBLE_PRECISION )
#endif
                            stop80= .TRUE.
                         ENDIF
                         !-t3e
                         !
                         !              ----> fermi level and occupancies
                         !
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                         IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Fermi-energy "
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                         IF ( input%eigvar(3) .AND. ( .NOT.(noco%l_soc .AND. noco%l_ss) ) ) THEN
                            IF (jij%l_J) THEN
                               CALL timestart("determination of fermi energy")
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                               ALLOCATE ( results%w_iks(dimension%neigd,kpts%nkpt,dimension%jspd) )
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                               CALL fermie(eig_id, mpi,kpts,obsolete,input,&
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                                    noco,enpara%epara_min,jij,cell,results)
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                               DEALLOCATE ( results%w_iks )
                               CALL timestop("determination of fermi energy")
                            ENDIF
                            IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) dimension%neigd = 2*dimension%neigd
                            IF( .NOT. ALLOCATED(results%w_iks) )&
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                                 ALLOCATE ( results%w_iks(dimension%neigd,kpts%nkpt,dimension%jspd) )
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                            IF ( (mpi%irank.EQ.0).AND.(.NOT.jij%l_J) ) THEN
                               CALL timestart("determination of fermi energy")

                               IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) THEN
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                                  input%zelec = input%zelec*2
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                                  CALL fermie(eig_id,mpi,kpts,obsolete,&
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                                       input,noco,enpara%epara_min,jij,cell,results)
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                                  results%seigscv = results%seigscv/2
                                  results%ts = results%ts/2
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                                  input%zelec = input%zelec/2
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                               ELSE
                                  CALL fermie(eig_id,mpi,kpts,obsolete,&
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                                       input,noco,enpara%epara_min,jij,cell,results)
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                               ENDIF
                               CALL timestop("determination of fermi energy")
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                               !+Wannier
                            IF(wann%l_bs_comf)THEN
                               IF(pc.EQ.1) THEN
                                  OPEN(777,file='out_eig.1')
                                  OPEN(778,file='out_eig.2')
                                  OPEN(779,file='out_eig.1_diag')
                                  OPEN(780,file='out_eig.2_diag')
                               END IF

                               CALL bs_comfort(eig_id,DIMENSION,input,noco,kpts%nkpt,pc)

                               IF(pc.EQ.wann%nparampts)THEN
                                  CLOSE(777)
                                  CLOSE(778)
                                  CLOSE(779)
                                  CLOSE(780)
                               END IF
                            END IF
                            !-Wannier
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                            ENDIF

                            IF (input%eonly) THEN
                               CALL close_eig(eig_id)

                               IF (.NOT. jij%l_J) THEN
                                  DEALLOCATE( results%w_iks )
#ifdef CPP_MPI
                                  CALL MPI_BARRIER(mpi%mpi_comm,ierr)
#endif
                                  IF (mpi%irank==0) THEN
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                                     WRITE (*,fmt='(A)') 'eigenvalues written, program stops'
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                                  ENDIF
                                  stop80= .TRUE.
                               ENDIF
                            ENDIF ! input%eonly

                         ENDIF ! ( input%eigvar(3) .and. .not.(noco%l_soc .and. noco%l_ss) )
                         !--- J<
                         IF(jij%l_J) THEN
                            IF (.NOT. input%eonly) THEN
                               DEALLOCATE ( results%w_iks )
                            ENDIF
                            IF (((i_J.EQ.j_J)).OR.(sym%invs.AND.(jij%qn.GT.tol))) GOTO 33
                         ENDIF
                      ENDDO !phn
33                    CONTINUE
                   ENDDO !j_J
                   i_J=i_J+jij%nmagtype(imt)
                ENDDO !imt
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                IF ((mpi%irank.EQ.0).AND.(input%l_wann.OR.jij%l_J)) THEN
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                   CALL timestop("Q-point for J_ij(total)")
                ENDIF
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             END DO !pc
          ENDDO !qcount
          IF (stop80) THEN
             IF ((mpi%irank.EQ.0).AND.(isCurrentXMLElement("iteration"))) THEN
                CALL closeXMLElement('iteration')
             END IF
             EXIT ! it
          ENDIF
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          IF (mpi%irank.EQ.0) THEN
             IF(jij%l_J) THEN
                IF(.NOT.jij%l_disp)THEN
                   REWIND(113)
                   REWIND(114)
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#ifdef CPP_NEVER
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                   CALL jcoff2(atoms,sym,cell,jij,input)
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#endif
                ENDIF
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                CLOSE(113)
                CLOSE(114)
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             ENDIF
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          ENDIF
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          IF (.NOT.jij%l_J) THEN
             !--- J>
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#ifdef CPP_MPI
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             CALL MPI_BCAST(results%ef,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
             CALL MPI_BCAST(results%w_iks,SIZE(results%w_iks),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
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#endif
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             !-t3e
             !
             !        ----> initialise force_old
             !
             CALL force_0(results)
             !
             !        ----> charge density
             !
             !+Wannier functions
             input%l_wann = .FALSE.
             INQUIRE (file='wann_inp',exist=input%l_wann)
             IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN
                CALL wannier(DIMENSION,mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,&
                     wann,noco,cell,enpara,banddos,sliceplot,results,&
                     eig_idList,l_real,kpts%nkpt)
             END IF
             IF (wann%l_gwf) CALL juDFT_error("provide wann_inp if l_gwf=T", calledby = "fleur")
             !-Wannier

             CALL timestart("generation of new charge density (total)")
             IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* New Charge "
             CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
                  DIMENSION,kpts,atoms,sphhar,stars,sym,obsolete,&
                  enpara,cell,noco,jij,results,oneD)

             IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) dimension%neigd=dimension%neigd/2
             !+t3e
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#ifdef CPP_MPI
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             CALL MPI_BCAST(enpara%evac0,SIZE(enpara%evac0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
             CALL MPI_BCAST(enpara%el0,SIZE(enpara%el0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
             CALL MPI_BCAST(enpara%ello0,SIZE(enpara%ello0),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)

             IF (noco%l_noco) THEN
                DO n= 1,atoms%ntype
                   IF (noco%l_relax(n)) THEN
                      CALL MPI_BCAST(noco%alph(n),1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
                      CALL MPI_BCAST(noco%beta(n),1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
                   ENDIF
                ENDDO
                IF (noco%l_constr) THEN
                   CALL MPI_BCAST(noco%b_con,SIZE(noco%b_con),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
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                ENDIF
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             ENDIF
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#endif
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             CALL timestop("generation of new charge density (total)")
             IF (mpi%irank.EQ.0) THEN
                !-t3e
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                IF (banddos%ndir.GT.0) THEN
                   CALL juDFT_end("NDIR",mpi%irank)
                END IF
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                !          ----> output potential and potential difference
                IF (obsolete%disp) THEN
                   reap = .FALSE.
                   input%total = .FALSE.
                   CALL timestart("generation of potential (total)")
                   CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,sym,&
                        obsolete,cell,oneD,sliceplot,mpi, results,noco,v,vx)
                   CALL timestop("generation of potential (total)")
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                   CALL potdis(stars,vacuum,atoms,sphhar, input,cell,sym)
                END IF
                !
                !i         ----> total energy
                !
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                CALL timestart('determination of total energy')
                CALL totale(atoms,sphhar,stars,vacuum,DIMENSION,&
                     sym,input,noco,cell,oneD,xcpot,hybrid,it,results)
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                CALL timestop('determination of total energy')
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                ! in case of parallel processing, the total energy calculation is done
                ! only for irank.eq.0, since no parallelization is required here. once
                ! a force calculation is applied, however, the irank.eq.0 process is
                ! led into a MPI_FINALIZE after convergence, while the other processes
                ! are not, resulting in fleur not terminating despite having finished
                ! the calculation. the next 7 lines correct that issue.
                ! (other files subject to this correction: geo.F, force_w.F)
                ! Schlipf/Klueppelberg Jun 2012
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#ifdef CPP_MPI
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             ELSEIF (input%l_f) THEN ! forces, but mpi%irank.ne.0
                !This does not work, you can not call MPI_BCAST within a
                !else part of irank==0 as PE=0 will not call this!
                !CALL MPI_BCAST(lconv,1,MPI_LOGICAL,0,mpi_comm,ierr)
                !IF (lconv) THEN
                !  CALL MPI_FINALIZE(ierr)
                !END IF
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#endif

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             ENDIF ! mpi%irank.EQ.0
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             !Close file if not a hybrid calculation
             IF ( hybrid%l_hybrid ) CALL close_eig(eig_id)
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          ENDIF !(if not jij%l_J)
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       ELSE
          input%alpha = input%alpha - 10.
       END IF !(if input%alpha <10.)
       IF (.NOT.jij%l_J) THEN

          IF (mpi%irank.EQ.0) THEN
             !-t3e
             !
             !          ----> mix input and output densities
             !
             CALL timestart("mixing")
             IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Mixing distance: "
             CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,it,noco,oneD,hybrid,results)
             !
             CALL timestop("mixing")
             WRITE (6,FMT=8130) it
             WRITE (16,FMT=8130) it
             IF (mpi%irank==0) THEN
                WRITE(*,"(f11.7)",advance='no') results%last_distance
                WRITE(*,*)
             ENDIF
8130         FORMAT (/,5x,'******* it=',i3,'  is completed********',/,/)
             WRITE(*,*) "Iteration:",it," Distance:",results%last_distance
             CALL timestop("Iteration")
             !+t3e
          ENDIF ! mpi%irank.EQ.0

          !--- J<
       ELSE
       ENDIF !(if not jij%l_J)
       !--- J>
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#ifdef CPP_MPI
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       CALL MPI_BCAST(results%last_distance,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
       CALL MPI_BARRIER(mpi%mpi_comm,ierr)
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#endif
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       !-t3e

       !+fo
       CALL priv_geo_end(mpi)

       !-fo
       IF ( hybrid%l_calhf ) ithf = ithf + 1
       IF ( hybrid%l_subvxc ) THEN
          l_cont = ( ithf < input%itmax )
          results%te_hfex%core    = 0
          results%te_hfex%valence = 0
       ELSE
          l_cont = ( it < input%itmax )
       END IF
       CALL writeTimesXML()
       CALL check_time_for_next_iteration(it,l_cont)

       l_cont = l_cont.AND.((input%mindistance<=results%last_distance).OR.input%l_f)

       IF ((mpi%irank.EQ.0).AND.(isCurrentXMLElement("iteration"))) THEN
          CALL closeXMLElement('iteration')
       END IF

    END DO ! DO WHILE (l_cont)

    IF (mpi%irank.EQ.0) CALL closeXMLElement('scfLoop')
    CALL juDFT_end("all done",mpi%irank)

  CONTAINS
    SUBROUTINE priv_geo_end(mpi)
      TYPE(t_mpi),INTENT(IN)::mpi
      LOGICAL :: l_exist
      !Check if a new input was generated
      INQUIRE (file='inp_new',exist=l_exist)
      IF (l_exist) THEN
         CALL juDFT_end(" GEO new inp created ! ",mpi%irank)
      END IF
      !check for inp.xml
      INQUIRE (file='inp_new.xml',exist=l_exist)
      IF (.NOT.l_exist) RETURN
      IF (mpi%irank==0) THEN
         CALL system('mv inp.xml inp_old.xml')
         CALL system('mv inp_new.xml inp.xml')
         INQUIRE (file='qfix',exist=l_exist)
         IF (l_exist) THEN
            OPEN(2,file='qfix')
            WRITE(2,*)"F"
            CLOSE(2)
            PRINT *,"qfix set to F"
         ENDIF
         INQUIRE(file='broyd',exist=l_exist)
         IF (l_exist) THEN
            CALL system('rm broyd')
            PRINT *,"broyd file deleted"
         ENDIF
         INQUIRE(file='broyd.7',exist=l_exist)
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         IF (l_exist) THEN
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            CALL system('rm broyd.7')
            PRINT *,"broyd.7 file deleted"
         ENDIF
      ENDIF
      CALL juDFT_end(" GEO new inp.xml created ! ",mpi%irank)
    END SUBROUTINE priv_geo_end

  END SUBROUTINE fleur_execute
END MODULE m_fleur