Commit d15365d0 authored by Daniel Wortmann's avatar Daniel Wortmann

Make sure that l_spav=.true. in DMI calculation. Should fix #235

parent 00cde82d
...@@ -85,6 +85,7 @@ CONTAINS ...@@ -85,6 +85,7 @@ CONTAINS
ALLOCATE(soangl(atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,2,& ALLOCATE(soangl(atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,2,&
atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,2,SIZE(theta))) atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,2,SIZE(theta)))
soangl=0.0
DO nr=1,SIZE(theta) DO nr=1,SIZE(theta)
CALL spnorb_angles(atoms,mpi,theta(nr),phi(nr),soangl(:,:,:,:,:,:,nr)) CALL spnorb_angles(atoms,mpi,theta(nr),phi(nr),soangl(:,:,:,:,:,:,nr))
ENDDO ENDDO
...@@ -407,7 +408,7 @@ CONTAINS ...@@ -407,7 +408,7 @@ CONTAINS
ELSE ELSE
bandf= 1 bandf= 1
ENDIF ENDIF
IF (ABS(AIMAG(matel(bandf,band2,n)))>1.e-8) THEN IF (ABS(AIMAG(matel(bandf,band2,n)))>1.e-12) THEN
PRINT *,bandf,band2,n,AIMAG(matel(bandf,band2,n)) PRINT *,bandf,band2,n,AIMAG(matel(bandf,band2,n))
CALL judft_error('Stop in ssomatel: diagonal matrix element not real') CALL judft_error('Stop in ssomatel: diagonal matrix element not real')
ENDIF ENDIF
......
Subproject commit ca6f7114b9fffe0964ca9e8d24e09ef15b300316 Subproject commit 3cb2231abf1d47fbd8b3e21c8478e9f26a73ce5f
...@@ -84,6 +84,7 @@ CONTAINS ...@@ -84,6 +84,7 @@ CONTAINS
!Now modify the noco-file !Now modify the noco-file
noco%qss=this%qvec(:,this%q_done) noco%qss=this%qvec(:,this%q_done)
noco%l_spav=.true.
!Modify the alpha-angles !Modify the alpha-angles
DO iType = 1,atoms%ntype DO iType = 1,atoms%ntype
noco%alph(iType) = noco%alphInit(iType) + tpi_const*dot_PRODUCT(noco%qss,atoms%taual(:,SUM(atoms%neq(:itype-1))+1)) noco%alph(iType) = noco%alphInit(iType) + tpi_const*dot_PRODUCT(noco%qss,atoms%taual(:,SUM(atoms%neq(:itype-1))+1))
......
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