Dynamical matrix file 1 1 2 7.6282169 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.7656527287 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.125000000 0.875000000 ) 1 1 0.10003308 0.00000000 -0.02243528 0.00000000 0.02622219 0.00000000 -0.02243528 0.00000000 0.16953243 0.00000000 -0.00573686 0.00000000 0.02622219 0.00000000 -0.00573686 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.875000000 -0.125000000 -0.625000000 ) 1 1 0.12312015 0.00000000 0.00573686 0.00000000 0.02622219 0.00000000 0.00573686 0.00000000 0.16953243 0.00000000 0.02243528 0.00000000 0.02622219 0.00000000 0.02243528 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.875000000 -0.625000000 -0.125000000 ) 1 1 0.12312015 0.00000000 0.02622219 0.00000000 0.00573686 0.00000000 0.02622219 0.00000000 0.10003308 0.00000000 0.02243528 0.00000000 0.00573686 0.00000000 0.02243528 0.00000000 0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.875000000 -0.625000000 ) 1 1 0.16953243 0.00000000 0.00573686 0.00000000 -0.02243528 0.00000000 0.00573686 0.00000000 0.12312015 0.00000000 -0.02622219 0.00000000 -0.02243528 0.00000000 -0.02622219 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.625000000 0.875000000 ) 1 1 0.16953243 0.00000000 -0.02243528 0.00000000 0.00573686 0.00000000 -0.02243528 0.00000000 0.10003308 0.00000000 -0.02622219 0.00000000 0.00573686 0.00000000 -0.02622219 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.875000000 -0.125000000 ) 1 1 0.10003308 0.00000000 0.02622219 0.00000000 -0.02243528 0.00000000 0.02622219 0.00000000 0.12312015 0.00000000 -0.00573686 0.00000000 -0.02243528 0.00000000 -0.00573686 0.00000000 0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.625000000 0.875000000 ) 1 1 0.16953243 0.00000000 0.02243528 0.00000000 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0.00000000 Dynamical Matrix in cartesian axes q = ( 0.875000000 -0.125000000 -0.625000000 ) 1 1 0.12312015 0.00000000 -0.00573686 0.00000000 -0.02622219 0.00000000 -0.00573686 0.00000000 0.16953243 0.00000000 0.02243528 0.00000000 -0.02622219 0.00000000 0.02243528 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.875000000 -0.125000000 0.625000000 ) 1 1 0.12312015 0.00000000 0.00573686 0.00000000 -0.02622219 0.00000000 0.00573686 0.00000000 0.16953243 0.00000000 -0.02243528 0.00000000 -0.02622219 0.00000000 -0.02243528 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.875000000 -0.125000000 ) 1 1 0.10003308 0.00000000 -0.02622219 0.00000000 0.02243528 0.00000000 -0.02622219 0.00000000 0.12312015 0.00000000 -0.00573686 0.00000000 0.02243528 0.00000000 -0.00573686 0.00000000 0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.875000000 0.125000000 ) 1 1 0.10003308 0.00000000 0.02622219 0.00000000 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0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.125000000 0.875000000 ) 1 1 0.10003308 0.00000000 -0.02243528 0.00000000 -0.02622219 0.00000000 -0.02243528 0.00000000 0.16953243 0.00000000 0.00573686 0.00000000 -0.02622219 0.00000000 0.00573686 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.875000000 -0.625000000 ) 1 1 0.16953243 0.00000000 0.00573686 0.00000000 0.02243528 0.00000000 0.00573686 0.00000000 0.12312015 0.00000000 0.02622219 0.00000000 0.02243528 0.00000000 0.02622219 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.875000000 0.625000000 ) 1 1 0.16953243 0.00000000 -0.00573686 0.00000000 0.02243528 0.00000000 -0.00573686 0.00000000 0.12312015 0.00000000 -0.02622219 0.00000000 0.02243528 0.00000000 -0.02622219 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.875000000 0.625000000 -0.125000000 ) 1 1 0.12312015 0.00000000 0.02622219 0.00000000 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0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.125000000 -0.875000000 ) 1 1 0.10003308 0.00000000 -0.02243528 0.00000000 0.02622219 0.00000000 -0.02243528 0.00000000 0.16953243 0.00000000 -0.00573686 0.00000000 0.02622219 0.00000000 -0.00573686 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.125000000 -0.875000000 ) 1 1 0.10003308 0.00000000 -0.02243528 0.00000000 -0.02622219 0.00000000 -0.02243528 0.00000000 0.16953243 0.00000000 0.00573686 0.00000000 -0.02622219 0.00000000 0.00573686 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.125000000 0.875000000 ) 1 1 0.10003308 0.00000000 0.02243528 0.00000000 0.02622219 0.00000000 0.02243528 0.00000000 0.16953243 0.00000000 0.00573686 0.00000000 0.02622219 0.00000000 0.00573686 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.125000000 0.875000000 ) 1 1 0.10003308 0.00000000 0.02243528 0.00000000 -0.02622219 0.00000000 0.02243528 0.00000000 0.16953243 0.00000000 -0.00573686 0.00000000 -0.02622219 0.00000000 -0.00573686 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 0.125000000 -0.875000000 ) 1 1 0.10003308 0.00000000 0.02243528 0.00000000 -0.02622219 0.00000000 0.02243528 0.00000000 0.16953243 0.00000000 -0.00573686 0.00000000 -0.02622219 0.00000000 -0.00573686 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.625000000 0.875000000 ) 1 1 0.16953243 0.00000000 -0.02243528 0.00000000 -0.00573686 0.00000000 -0.02243528 0.00000000 0.10003308 0.00000000 0.02622219 0.00000000 -0.00573686 0.00000000 0.02622219 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.625000000 -0.875000000 ) 1 1 0.16953243 0.00000000 0.02243528 0.00000000 -0.00573686 0.00000000 0.02243528 0.00000000 0.10003308 0.00000000 -0.02622219 0.00000000 -0.00573686 0.00000000 -0.02622219 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.625000000 -0.875000000 ) 1 1 0.16953243 0.00000000 0.02243528 0.00000000 0.00573686 0.00000000 0.02243528 0.00000000 0.10003308 0.00000000 0.02622219 0.00000000 0.00573686 0.00000000 0.02622219 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.625000000 -0.875000000 ) 1 1 0.16953243 0.00000000 -0.02243528 0.00000000 0.00573686 0.00000000 -0.02243528 0.00000000 0.10003308 0.00000000 -0.02622219 0.00000000 0.00573686 0.00000000 -0.02622219 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.875000000 -0.125000000 0.625000000 ) 1 1 0.12312015 0.00000000 -0.00573686 0.00000000 0.02622219 0.00000000 -0.00573686 0.00000000 0.16953243 0.00000000 -0.02243528 0.00000000 0.02622219 0.00000000 -0.02243528 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.875000000 0.125000000 0.625000000 ) 1 1 0.12312015 0.00000000 -0.00573686 0.00000000 -0.02622219 0.00000000 -0.00573686 0.00000000 0.16953243 0.00000000 0.02243528 0.00000000 -0.02622219 0.00000000 0.02243528 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.875000000 0.125000000 -0.625000000 ) 1 1 0.12312015 0.00000000 0.00573686 0.00000000 -0.02622219 0.00000000 0.00573686 0.00000000 0.16953243 0.00000000 -0.02243528 0.00000000 -0.02622219 0.00000000 -0.02243528 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.625000000 -0.875000000 0.125000000 ) 1 1 0.10003308 0.00000000 -0.02622219 0.00000000 0.02243528 0.00000000 -0.02622219 0.00000000 0.12312015 0.00000000 -0.00573686 0.00000000 0.02243528 0.00000000 -0.00573686 0.00000000 0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.625000000 -0.875000000 ) 1 1 0.16953243 0.00000000 -0.02243528 0.00000000 -0.00573686 0.00000000 -0.02243528 0.00000000 0.10003308 0.00000000 0.02622219 0.00000000 -0.00573686 0.00000000 0.02622219 0.00000000 0.12312015 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 -0.875000000 -0.125000000 ) 1 1 0.10003308 0.00000000 0.02622219 0.00000000 0.02243528 0.00000000 0.02622219 0.00000000 0.12312015 0.00000000 0.00573686 0.00000000 0.02243528 0.00000000 0.00573686 0.00000000 0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.625000000 0.875000000 0.125000000 ) 1 1 0.10003308 0.00000000 -0.02622219 0.00000000 -0.02243528 0.00000000 -0.02622219 0.00000000 0.12312015 0.00000000 0.00573686 0.00000000 -0.02243528 0.00000000 0.00573686 0.00000000 0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.875000000 -0.625000000 ) 1 1 0.16953243 0.00000000 -0.00573686 0.00000000 -0.02243528 0.00000000 -0.00573686 0.00000000 0.12312015 0.00000000 0.02622219 0.00000000 -0.02243528 0.00000000 0.02622219 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.875000000 0.625000000 ) 1 1 0.16953243 0.00000000 0.00573686 0.00000000 -0.02243528 0.00000000 0.00573686 0.00000000 0.12312015 0.00000000 -0.02622219 0.00000000 -0.02243528 0.00000000 -0.02622219 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.875000000 0.625000000 ) 1 1 0.16953243 0.00000000 0.00573686 0.00000000 0.02243528 0.00000000 0.00573686 0.00000000 0.12312015 0.00000000 0.02622219 0.00000000 0.02243528 0.00000000 0.02622219 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.875000000 -0.625000000 ) 1 1 0.16953243 0.00000000 -0.00573686 0.00000000 0.02243528 0.00000000 -0.00573686 0.00000000 0.12312015 0.00000000 -0.02622219 0.00000000 0.02243528 0.00000000 -0.02622219 0.00000000 0.10003308 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.875000000 -0.625000000 0.125000000 ) 1 1 0.12312015 0.00000000 0.02622219 0.00000000 -0.00573686 0.00000000 0.02622219 0.00000000 0.10003308 0.00000000 -0.02243528 0.00000000 -0.00573686 0.00000000 -0.02243528 0.00000000 0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.875000000 0.625000000 -0.125000000 ) 1 1 0.12312015 0.00000000 -0.02622219 0.00000000 0.00573686 0.00000000 -0.02622219 0.00000000 0.10003308 0.00000000 -0.02243528 0.00000000 0.00573686 0.00000000 -0.02243528 0.00000000 0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.875000000 0.625000000 0.125000000 ) 1 1 0.12312015 0.00000000 0.02622219 0.00000000 0.00573686 0.00000000 0.02622219 0.00000000 0.10003308 0.00000000 0.02243528 0.00000000 0.00573686 0.00000000 0.02243528 0.00000000 0.16953243 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.875000000 -0.625000000 -0.125000000 ) 1 1 0.12312015 0.00000000 -0.02622219 0.00000000 -0.00573686 0.00000000 -0.02622219 0.00000000 0.10003308 0.00000000 0.02243528 0.00000000 -0.00573686 0.00000000 0.02243528 0.00000000 0.16953243 0.00000000 Diagonalizing the dynamical matrix q = ( 0.625000000 -0.125000000 0.875000000 ) ************************************************************************** freq ( 1) = 5.934968 [THz] = 197.969233 [cm-1] ( 0.850600 0.000000 0.181590 0.000000 -0.493462 0.000000 ) freq ( 2) = 7.655763 [THz] = 255.368757 [cm-1] ( 0.402274 0.000000 0.379614 0.000000 0.833108 0.000000 ) freq ( 3) = 8.888026 [THz] = 296.472650 [cm-1] ( -0.338609 0.000000 0.907149 0.000000 -0.249851 0.000000 ) **************************************************************************