Commit 0e5c6344 authored by Daniel Wortmann's avatar Daniel Wortmann

Added stop in gen_bz to avoid the crash. Fixes half of #266

parent 0b29595a
......@@ -58,7 +58,11 @@ SUBROUTINE gen_bz( kpts,sym)
nsym=sym%nop
if (.not.sym%invs) nsym=2*sym%nop
IF (ANY(kpts%nkpt3==0)) THEN
CALL judft_warn("Generating kpoints in full BZ failed. You have to specify nx,ny,nz in the kpoint-grid section of inp.xml")
RETURN ! you skipped the error, so you get what you deserve...
END IF
ALLOCATE (kpts%bkf(3,nsym*kpts%nkpt))
ALLOCATE (kpts%bkp(nsym*kpts%nkpt))
ALLOCATE (kpts%bksym(nsym*kpts%nkpt))
......@@ -71,7 +75,8 @@ SUBROUTINE gen_bz( kpts,sym)
rrot(:,:,iop) = -rrot(:,:,iop-sym%nop)
END IF
END DO
!Add existing vectors to list of full vectors
id_mat=0
ID_mat(1,1)=1;ID_mat(2,2)=1;ID_mat(3,3)=1
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment