mirror of https://gitlab.com/QEF/q-e.git
159 lines
8.1 KiB
Plaintext
159 lines
8.1 KiB
Plaintext
Dynamical matrix file
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2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'Al ' 24590.765652728711
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2 'As ' 68285.402620549852
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1 1 0.0000000000 0.0000000000 0.0000000000
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2 2 0.2500000000 0.2500000000 0.2500000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 -1.000000000 0.000000000 )
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1 1
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0.18586170 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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-0.00000000 0.00000000 0.23732949 -0.00000000 0.00000000 0.02011881
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0.00000000 -0.00000000 0.00000000 -0.02011881 0.23732949 -0.00000000
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1 2
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-0.00000000 0.00000000 -0.08425179 0.08425179 -0.08425179 -0.08425179
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-0.07575969 0.07575969 0.00000000 0.00000000 0.00000000 0.00000000
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-0.07575969 -0.07575969 0.00000000 0.00000000 -0.00000000 0.00000000
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2 1
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-0.00000000 -0.00000000 -0.07575969 -0.07575969 -0.07575969 0.07575969
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-0.08425179 -0.08425179 -0.00000000 0.00000000 0.00000000 -0.00000000
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-0.08425179 0.08425179 -0.00000000 -0.00000000 -0.00000000 0.00000000
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2 2
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0.22894965 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
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0.00000000 0.00000000 0.24876979 0.00000000 -0.00000000 0.02423431
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0.00000000 -0.00000000 -0.00000000 -0.02423431 0.24876979 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 1.000000000 0.000000000 )
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1 1
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0.18586170 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.23732949 0.00000000 -0.00000000 -0.02011881
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0.00000000 -0.00000000 0.00000000 0.02011881 0.23732949 0.00000000
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1 2
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-0.00000000 0.00000000 -0.08425179 -0.08425179 -0.08425179 0.08425179
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-0.07575969 -0.07575969 0.00000000 0.00000000 0.00000000 0.00000000
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-0.07575969 0.07575969 0.00000000 0.00000000 -0.00000000 0.00000000
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2 1
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0.00000000 0.00000000 -0.07575969 0.07575969 -0.07575969 -0.07575969
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-0.08425179 0.08425179 0.00000000 0.00000000 -0.00000000 0.00000000
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-0.08425179 -0.08425179 -0.00000000 0.00000000 0.00000000 0.00000000
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2 2
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0.22894965 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 -0.00000000 0.24876979 0.00000000 -0.00000000 -0.02423431
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-0.00000000 -0.00000000 0.00000000 0.02423431 0.24876979 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -1.000000000 -0.500000000 )
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1 1
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0.23732949 0.00000000 -0.00000000 -0.02011881 0.00000000 0.00000000
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-0.00000000 0.02011881 0.23732949 0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 0.18586170 0.00000000
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1 2
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-0.00000000 -0.00000000 0.00000000 0.00000000 -0.07575969 -0.07575969
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-0.00000000 0.00000000 0.00000000 0.00000000 -0.07575969 0.07575969
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-0.08425179 -0.08425179 -0.08425179 0.08425179 -0.00000000 -0.00000000
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2 1
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-0.00000000 0.00000000 0.00000000 0.00000000 -0.08425179 0.08425179
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-0.00000000 0.00000000 0.00000000 0.00000000 -0.08425179 -0.08425179
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-0.07575969 0.07575969 -0.07575969 -0.07575969 0.00000000 0.00000000
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2 2
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0.24876979 0.00000000 0.00000000 -0.02423431 0.00000000 0.00000000
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0.00000000 0.02423431 0.24876979 0.00000000 -0.00000000 -0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.22894965 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 1.000000000 0.500000000 )
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1 1
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0.23732949 0.00000000 0.00000000 0.02011881 0.00000000 0.00000000
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-0.00000000 -0.02011881 0.23732949 -0.00000000 -0.00000000 -0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.18586170 0.00000000
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1 2
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-0.00000000 -0.00000000 -0.00000000 0.00000000 -0.07575969 0.07575969
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.07575969 -0.07575969
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-0.08425179 0.08425179 -0.08425179 -0.08425179 -0.00000000 0.00000000
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2 1
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425179 -0.08425179
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425179 0.08425179
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-0.07575969 -0.07575969 -0.07575969 0.07575969 -0.00000000 0.00000000
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2 2
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0.24876979 0.00000000 0.00000000 0.02423431 0.00000000 0.00000000
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0.00000000 -0.02423431 0.24876979 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 0.22894965 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.500000000 -1.000000000 )
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1 1
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0.23732949 -0.00000000 0.00000000 0.00000000 0.00000000 -0.02011881
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0.00000000 0.00000000 0.18586170 -0.00000000 0.00000000 0.00000000
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0.00000000 0.02011881 0.00000000 0.00000000 0.23732949 -0.00000000
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1 2
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0.00000000 0.00000000 -0.07575969 -0.07575969 0.00000000 -0.00000000
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-0.08425179 -0.08425179 0.00000000 0.00000000 -0.08425179 0.08425179
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0.00000000 0.00000000 -0.07575969 0.07575969 0.00000000 -0.00000000
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2 1
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0.00000000 0.00000000 -0.08425179 0.08425179 0.00000000 0.00000000
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-0.07575969 0.07575969 0.00000000 0.00000000 -0.07575969 -0.07575969
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0.00000000 0.00000000 -0.08425179 -0.08425179 0.00000000 0.00000000
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2 2
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0.24876979 0.00000000 0.00000000 -0.00000000 0.00000000 -0.02423431
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-0.00000000 -0.00000000 0.22894965 0.00000000 0.00000000 -0.00000000
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0.00000000 0.02423431 0.00000000 -0.00000000 0.24876979 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.500000000 1.000000000 )
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1 1
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0.23732949 -0.00000000 0.00000000 0.00000000 0.00000000 0.02011881
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0.00000000 0.00000000 0.18586170 -0.00000000 0.00000000 0.00000000
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0.00000000 -0.02011881 0.00000000 0.00000000 0.23732949 -0.00000000
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1 2
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-0.00000000 0.00000000 -0.07575969 0.07575969 -0.00000000 0.00000000
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-0.08425179 0.08425179 -0.00000000 0.00000000 -0.08425179 -0.08425179
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-0.00000000 -0.00000000 -0.07575969 -0.07575969 -0.00000000 -0.00000000
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2 1
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-0.00000000 0.00000000 -0.08425179 -0.08425179 -0.00000000 0.00000000
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-0.07575969 -0.07575969 0.00000000 0.00000000 -0.07575969 0.07575969
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-0.00000000 0.00000000 -0.08425179 0.08425179 -0.00000000 0.00000000
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2 2
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0.24876979 -0.00000000 0.00000000 -0.00000000 0.00000000 0.02423431
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0.00000000 -0.00000000 0.22894965 0.00000000 0.00000000 -0.00000000
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0.00000000 -0.02423431 0.00000000 0.00000000 0.24876979 0.00000000
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Diagonalizing the dynamical matrix
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q = ( -0.500000000 -1.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 3.747049 [THz] = 124.988106 [cm-1]
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( 0.522019 0.522019 -0.000000 0.000000 -0.000000 -0.000000 )
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( -0.000000 -0.000000 0.000000 0.476966 0.476966 0.000000 )
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freq ( 2) = 4.016743 [THz] = 133.984119 [cm-1]
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( 0.000000 0.000000 0.327048 -0.315684 0.315684 0.327048 )
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( 0.765888 0.013542 0.000000 0.000000 0.000000 0.000000 )
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freq ( 3) = 5.965593 [THz] = 198.990748 [cm-1]
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( 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 )
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( 0.000000 -0.000000 0.000000 0.707107 -0.707107 0.000000 )
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freq ( 4) = 10.537211 [THz] = 351.483535 [cm-1]
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( 0.657855 0.657855 0.000000 -0.000000 -0.000000 -0.000000 )
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( 0.000000 -0.000000 -0.000000 -0.259282 -0.259282 0.000000 )
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freq ( 5) = 10.644715 [THz] = 355.069463 [cm-1]
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( 0.000000 0.000000 -0.316228 0.632456 0.632456 0.316228 )
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( -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 )
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freq ( 6) = 10.758903 [THz] = 358.878368 [cm-1]
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( 0.000000 0.000000 -0.450328 -0.505332 0.505332 -0.450328 )
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( -0.016623 0.288810 -0.000000 -0.000000 -0.000000 0.000000 )
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**************************************************************************
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