Commit 6ed37cc6 authored by Frank Freimuth's avatar Frank Freimuth

Update fleur.F90

parent 9a098674
......@@ -104,6 +104,7 @@ CONTAINS
! local scalars
INTEGER :: eig_id,archiveType, num_threads
INTEGER :: iter,iterHF,i
INTEGER :: wannierspin
LOGICAL :: l_opti,l_cont,l_qfix,l_real
REAL :: fix
#ifdef CPP_MPI
......@@ -161,7 +162,16 @@ CONTAINS
! Open/allocate eigenvector storage (start)
l_real=sym%invs.AND..NOT.noco%l_noco
eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,input%jspins,&
if(noco%l_soc.and.input%l_wann)then
!! Weed up and down spinor components for SOC MLWFs.
!! When jspins=1 Fleur usually writes only the up-spinor into the eig-file.
!! Make sure we always get up and down spinors when SOC=true.
wannierspin=2
else
wannierspin = input%jspins
endif
eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,wannierspin,&
noco%l_noco,.NOT.INPUT%eig66(1),l_real,noco%l_soc,INPUT%eig66(1),mpi%n_size)
#ifdef CPP_CHASE
......
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