Commit b6689356 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer

Changed the direction of the shift of the crystal in case an inversion

plus translation is present. Now, its a pure inversion again.
parent 990393dc
...@@ -194,10 +194,10 @@ ...@@ -194,10 +194,10 @@
IF(ANY(ABS(tau(:,inversionOp)).GT.eps7)) THEN IF(ANY(ABS(tau(:,inversionOp)).GT.eps7)) THEN
WRITE(*,*) 'Found inversion center at finite position.' WRITE(*,*) 'Found inversion center at finite position.'
WRITE(*,*) 'Shifting crystal by:' WRITE(*,*) 'Shifting crystal by:'
WRITE(*,'(3f15.10)') 0.5*tau(:,inversionOp) WRITE(*,'(3f15.10)') -0.5*tau(:,inversionOp) ! changed to minus
WRITE(*,*) '' WRITE(*,*) ''
DO k = 1, ABS(natin) DO k = 1, ABS(natin)
atompos(:,k) = atompos(:,k) + 0.5*tau(:,inversionOp) atompos(:,k) = atompos(:,k) - 0.5*tau(:,inversionOp) ! GB`18
DEALLOCATE(neq,ntyrep,zatom,mrot,tau) DEALLOCATE(neq,ntyrep,zatom,mrot,tau)
CALL spg_gen( CALL spg_gen(
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