Dynamical matrix file 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 0.04910765 0.00000000 -0.02107086 0.00000000 0.02107086 0.00000000 -0.02107086 0.00000000 0.04910765 0.00000000 -0.02107086 0.00000000 0.02107086 0.00000000 -0.02107086 0.00000000 0.04910765 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.04910765 0.00000000 -0.02107086 0.00000000 -0.02107086 0.00000000 -0.02107086 0.00000000 0.04910765 0.00000000 0.02107086 0.00000000 -0.02107086 0.00000000 0.02107086 0.00000000 0.04910765 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.04910765 0.00000000 0.02107086 0.00000000 -0.02107086 0.00000000 0.02107086 0.00000000 0.04910765 0.00000000 -0.02107086 0.00000000 -0.02107086 0.00000000 -0.02107086 0.00000000 0.04910765 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.04910765 0.00000000 -0.02107086 0.00000000 0.02107086 0.00000000 -0.02107086 0.00000000 0.04910765 0.00000000 -0.02107086 0.00000000 0.02107086 0.00000000 -0.02107086 0.00000000 0.04910765 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04910765 0.00000000 0.02107086 0.00000000 0.02107086 0.00000000 0.02107086 0.00000000 0.04910765 0.00000000 0.02107086 0.00000000 0.02107086 0.00000000 0.02107086 0.00000000 0.04910765 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04910765 0.00000000 -0.02107086 0.00000000 -0.02107086 0.00000000 -0.02107086 0.00000000 0.04910765 0.00000000 0.02107086 0.00000000 -0.02107086 0.00000000 0.02107086 0.00000000 0.04910765 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.04910765 0.00000000 0.02107086 0.00000000 -0.02107086 0.00000000 0.02107086 0.00000000 0.04910765 0.00000000 -0.02107086 0.00000000 -0.02107086 0.00000000 -0.02107086 0.00000000 0.04910765 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.04910765 0.00000000 0.02107086 0.00000000 0.02107086 0.00000000 0.02107086 0.00000000 0.04910765 0.00000000 0.02107086 0.00000000 0.02107086 0.00000000 0.02107086 0.00000000 0.04910765 0.00000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 3.512797 [THz] = 117.174310 [cm-1] ( -0.289524 0.000000 -0.805921 0.000000 -0.516398 0.000000 ) freq ( 2) = 3.512797 [THz] = 117.174310 [cm-1] ( -0.763441 0.000000 -0.130986 0.000000 0.632456 0.000000 ) freq ( 3) = 6.337296 [THz] = 211.389428 [cm-1] ( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 ) **************************************************************************