diff --git a/inpgen/crystal.f b/inpgen/crystal.f index 535584090059cbaff7067dbd44bba624d1012f8c..7c008131b3a7e24cbbfe7813532c5ea26ef4a3ad 100644 --- a/inpgen/crystal.f +++ b/inpgen/crystal.f @@ -194,10 +194,10 @@ IF(ANY(ABS(tau(:,inversionOp)).GT.eps7)) THEN WRITE(*,*) 'Found inversion center at finite position.' WRITE(*,*) 'Shifting crystal by:' - WRITE(*,'(3f15.10)') 0.5*tau(:,inversionOp) + WRITE(*,'(3f15.10)') -0.5*tau(:,inversionOp) ! changed to minus WRITE(*,*) '' DO k = 1, ABS(natin) - atompos(:,k) = atompos(:,k) + 0.5*tau(:,inversionOp) + atompos(:,k) = atompos(:,k) - 0.5*tau(:,inversionOp) ! GB`18 END DO DEALLOCATE(neq,ntyrep,zatom,mrot,tau) CALL spg_gen(