Make LDA+U run in KKRimp

source/KKRimp/calctmat_bauernew.f90

@@ -177,6 +177,7 @@ if (ldau%lopt.ge.0.and.ie.ge.ldau%ieldaustart.and.ie.le.ldau%ieldauend) then
 
    lmlo = ldau%lopt**2 + 1                                                           ! lda+u
    lmhi = (ldau%lopt + 1)**2                                                         ! lda+u
+   mmax = lmhi - lmlo + 1
 
  
    if (use_fullgmat.eq.1) then    ! 2x2 in spin space                                ! lda+u

source/KKRimp/initldau.F

@@ -40,6 +40,7 @@ C
       USE MOD_PHICALC
       use mod_version_info
       use global_variables, only: ipand
+      use mod_mympi, only: myrank, master
       IMPLICIT NONE
 
       TYPE(LDAU_TYPE),ALLOCATABLE    :: LDAU(:)  ! lda+u variables, intended dimension: (natyp) ! lda+u
@@ -153,11 +154,13 @@ C
       DO I1 = 1,100
          FACT(I1) = FACT(I1-1)*DBLE(I1) ! factorial
       END DO
-      WRITE (6,*)
-      WRITE (6,'(79(1H=))')
-      WRITE (6,'(A)') '           LDA+U  INITIALISE Coulomb matrix U'
-      WRITE (6,*)
-      WRITE (6,'(79(1H=))')
+      if (myrank==master) then
+        WRITE (6,*)
+        WRITE (6,'(79(1H=))')
+        WRITE (6,'(A)') '           LDA+U  INITIALISE Coulomb matrix U'
+        WRITE (6,*)
+        WRITE (6,'(79(1H=))')
+      end if
 C
 C AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
 C                       Loop over atoms...which need LDA+U ( LOPT >= 0 )
@@ -307,6 +310,8 @@ C
 C
 C UUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUU
 C
+            if (myrank==master) then
+
             WRITE (6,*)
             WRITE (6,'(A,i3)') ' ATOM ',I1
             WRITE (6,*)
@@ -332,6 +337,8 @@ C
      &                          IM3=1,2*LL+1)
             END DO
             WRITE (6,'(79(1H=))')
+
+            end if
 C
 
 

source/KKRimp/kkrflex.F90

@@ -466,12 +466,14 @@ end if
       ALLOCATE( LDAU(NATOM) )                                                        !lda+u
       LDAU(:)%LOPT = -1                                                              !lda+u
       IF ( CONFIG_RUNFLAG('LDA+U') ) THEN                                            !lda+u
-         WRITE(*,*) 'LDA+U calculation'                                              !lda+u
+         if (myrank==master) WRITE(*,*) 'LDA+U calculation'                                              !lda+u
          CALL INITLDAU(LMAXD,NATOM,NSPIN,VPOT,ZATOM,1,CELL,LDAU)                     !lda+u
          DO IATOM = 1,NATOM                                                          !lda+u
-            IF (LDAU(IATOM)%LOPT.GE.0) WRITE(*,FMT='(A12,I4,a3,I3,3(A6,F6.3))') &    !lda+u
-            'LDA+U: Atom',IATOM,' l=',LDAU(IATOM)%LOPT,' UEFF=',LDAU(IATOM)%UEFF, &  !lda+u
-            ' JEFF=',LDAU(IATOM)%JEFF,' EREF=',LDAU(IATOM)%EREFLDAU                  !lda+u
+            IF (LDAU(IATOM)%LOPT.GE.0 .and. myrank==master) then
+              WRITE(*,FMT='(A12,I4,a3,I3,3(A6,F6.3))') &    !lda+u
+              'LDA+U: Atom',IATOM,' l=',LDAU(IATOM)%LOPT,' UEFF=',LDAU(IATOM)%UEFF, &  !lda+u
+              ' JEFF=',LDAU(IATOM)%JEFF,' EREF=',LDAU(IATOM)%EREFLDAU                  !lda+u
+            end if
             IF (LDAU(IATOM)%LOPT.GT.LMAXATOM(IATOM)) THEN                            !lda+u
                WRITE(*,*) 'Atom:',IATOM,' LDA+U orbital=',LDAU(IATOM)%LOPT,  &       !lda+u
                     ' but lmax=',LMAXATOM(IATOM)                                     !lda+u

source/KKRimp/rwldaupot.f90

@@ -40,7 +40,6 @@ contains
     nspind = 2
 
     open (67,file='ldaupot',form='formatted')
-    call version_print_header(67)
     rewind (67)
 
     if (lwrite) then