diff --git a/PHonon/PH/matdyn.f90 b/PHonon/PH/matdyn.f90 index e09e21c2e..6d9c9f803 100644 --- a/PHonon/PH/matdyn.f90 +++ b/PHonon/PH/matdyn.f90 @@ -165,7 +165,8 @@ PROGRAM matdyn LOGICAL :: dos, has_zstar, q_in_cryst_coord, eigen_similarity COMPLEX(DP), ALLOCATABLE :: dyn(:,:,:,:), dyn_blk(:,:,:,:), frc_ifc(:,:,:,:) COMPLEX(DP), ALLOCATABLE :: z(:,:) - REAL(DP), ALLOCATABLE:: tau(:,:), q(:,:), w2(:,:), freq(:,:), wq(:), dynq(:,:,:), DOSofE(:) + REAL(DP), ALLOCATABLE:: tau(:,:), q(:,:), w2(:,:), freq(:,:), wq(:), & + dynq(:,:,:), DOSofE(:) INTEGER, ALLOCATABLE:: ityp(:), itau_blk(:) REAL(DP) :: omega,alat, &! cell parameters and volume at_blk(3,3), bg_blk(3,3), &! original cell @@ -533,7 +534,7 @@ PROGRAM matdyn ALLOCATE ( dyn(3,3,nat,nat), dyn_blk(3,3,nat_blk,nat_blk) ) ALLOCATE ( z(3*nat,3*nat), w2(3*nat,nq), f_of_q(3,3,nat,nat), & - & dynq(3*nat,nq,nat), DosofE(nat) ) + dynq(3*nat,nq,nat), DOSofE(nat) ) ALLOCATE ( tmp_w2(3*nat), abs_similarity(3*nat,3*nat), mask(3*nat) ) if(la2F.and.ionode) open(unit=300,file='dyna2F',status='unknown') @@ -753,11 +754,6 @@ PROGRAM matdyn END DO END DO ! - ! The factor 0.5 corrects for the factor 2 in dos_t, - ! that accounts for the spin in the electron DOS. - ! - !WRITE (2, '(F15.10,F15.2,F15.6,F20.5)') & - ! E, E*RY_TO_CMM1, E*RY_TO_THZ, 0.5d0*DOSofE(1) IF (ionode) WRITE (2, '(ES12.4,1000ES12.4)') E, SUM(DOSofE(1:nat)), DOSofE(1:nat) END DO IF (ionode) CLOSE(unit=2)