Dynamical matrix file Phonon dispersions for Al 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.04910833 0.00000000 0.02106995 0.00000000 0.02106995 0.00000000 0.02106995 0.00000000 0.04910833 0.00000000 0.02106995 0.00000000 0.02106995 0.00000000 0.02106995 0.00000000 0.04910833 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.04910833 0.00000000 -0.02106995 0.00000000 0.02106995 0.00000000 -0.02106995 0.00000000 0.04910833 0.00000000 -0.02106995 0.00000000 0.02106995 0.00000000 -0.02106995 0.00000000 0.04910833 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04910833 0.00000000 -0.02106995 0.00000000 -0.02106995 0.00000000 -0.02106995 0.00000000 0.04910833 0.00000000 0.02106995 0.00000000 -0.02106995 0.00000000 0.02106995 0.00000000 0.04910833 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.04910833 0.00000000 -0.02106995 0.00000000 0.02106995 0.00000000 -0.02106995 0.00000000 0.04910833 0.00000000 -0.02106995 0.00000000 0.02106995 0.00000000 -0.02106995 0.00000000 0.04910833 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.04910833 0.00000000 -0.02106995 0.00000000 -0.02106995 0.00000000 -0.02106995 0.00000000 0.04910833 0.00000000 0.02106995 0.00000000 -0.02106995 0.00000000 0.02106995 0.00000000 0.04910833 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04910833 0.00000000 0.02106995 0.00000000 0.02106995 0.00000000 0.02106995 0.00000000 0.04910833 0.00000000 0.02106995 0.00000000 0.02106995 0.00000000 0.02106995 0.00000000 0.04910833 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.04910833 0.00000000 0.02106995 0.00000000 -0.02106995 0.00000000 0.02106995 0.00000000 0.04910833 0.00000000 -0.02106995 0.00000000 -0.02106995 0.00000000 -0.02106995 0.00000000 0.04910833 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.04910833 0.00000000 0.02106995 0.00000000 -0.02106995 0.00000000 0.02106995 0.00000000 0.04910833 0.00000000 -0.02106995 0.00000000 -0.02106995 0.00000000 -0.02106995 0.00000000 0.04910833 0.00000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.250000000 0.250000000 ) ************************************************************************** freq ( 1) = 3.512898 [THz] = 117.177649 [cm-1] ( -0.753445 0.000000 0.104252 -0.000000 0.649193 0.000000 ) freq ( 2) = 3.512898 [THz] = 117.177649 [cm-1] ( 0.314622 0.000000 -0.809814 0.000000 0.495192 0.000000 ) freq ( 3) = 6.337256 [THz] = 211.388107 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) **************************************************************************