diff --git a/main/fleur_init.F90 b/main/fleur_init.F90 index e6a4230101bfcbfbe18b9044554cabc0c196862f..029dc358d5a42757cbe5557e71695c58be6ab5bf 100644 --- a/main/fleur_init.F90 +++ b/main/fleur_init.F90 @@ -284,12 +284,14 @@ !--> determine more dimensions ! atoms%nlotot = 0 - DO n = 1, atoms%ntype - DO l = 1,atoms%nlo(n) - atoms%nlotot = atoms%nlotot + atoms%neq(n) * ( 2*atoms%llo(l,n) + 1 ) + IF(mpi%irank.EQ.0) THEN + DO n = 1, atoms%ntype + DO l = 1,atoms%nlo(n) + atoms%nlotot = atoms%nlotot + atoms%neq(n) * ( 2*atoms%llo(l,n) + 1 ) + ENDDO ENDDO - ENDDO - DIMENSION%nbasfcn = DIMENSION%nvd + atoms%nlotot + DIMENSION%nbasfcn = DIMENSION%nvd + atoms%nlotot + END IF DIMENSION%lmd = atoms%lmaxd* (atoms%lmaxd+2) DIMENSION%lmplmd = (DIMENSION%lmd* (DIMENSION%lmd+3))/2 diff --git a/mpi/mpi_bc_all.F90 b/mpi/mpi_bc_all.F90 index a882ff4196ad288b58e6deb3f98233d145c1229f..dcd87955dd590ec278708ff9819eb81fb5b96403 100644 --- a/mpi/mpi_bc_all.F90 +++ b/mpi/mpi_bc_all.F90 @@ -58,7 +58,7 @@ CONTAINS i(31)=input%gw ; i(32)=input%gw_neigd ; i(33)=hybrid%ewaldlambda ; i(34)=hybrid%lexp i(35)=hybrid%bands1 ; i(36)=input%maxiter ; i(37)=input%imix ; i(38)=banddos%orbCompAtom i(39)=input%kcrel;i(40)=banddos%s_cell_x;i(41)=banddos%s_cell_y;i(42)=banddos%s_cell_z; i(43)=sliceplot%iplot - i(44)=atoms%nlotot;i(45)=dimension%neigd + i(44)=atoms%nlotot;i(45)=dimension%nbasfcn r(1)=cell%omtil ; r(2)=cell%area ; r(3)=vacuum%delz ; r(4)=cell%z1 ; r(5)=input%alpha r(6)=sliceplot%e1s ; r(7)=sliceplot%e2s ; r(8)=noco%theta; r(9)=noco%phi; r(10)=vacuum%tworkf @@ -95,7 +95,7 @@ CONTAINS atoms%ntype=i(3) ; banddos%orbCompAtom=i(38);banddos%s_cell_x=i(40);banddos%s_cell_y=i(41);banddos%s_cell_z=i(42) ;sliceplot%iplot=i(43) input%coretail_lmax=i(2) ; input%kcrel=i(39) stars%kimax=i(25);stars%kimax2=i(26) - atoms%nlotot=i(44);dimension%neigd=i(45) + atoms%nlotot=i(44);dimension%nbasfcn=i(45) ! CALL MPI_BCAST(r,SIZE(r),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr) input%minDistance=r(29) ; obsolete%chng=r(30)