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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0.18586171 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 -0.08425177 0.08425177 -0.08425177 -0.08425177
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-0.07575967 0.07575967 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.07575967 -0.07575967 -0.00000000 0.00000000 -0.00000000 0.00000000
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2 1
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-0.00000000 -0.00000000 -0.07575967 -0.07575967 -0.07575967 0.07575967
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-0.08425177 -0.08425177 -0.00000000 -0.00000000 0.00000000 0.00000000
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-0.08425177 0.08425177 0.00000000 0.00000000 -0.00000000 -0.00000000
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2 2
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0.22894970 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.24876974 -0.00000000 0.00000000 0.02423430
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0.00000000 -0.00000000 0.00000000 -0.02423430 0.24876974 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 0.18586171 0.00000000
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1 2
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-0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.07575967 -0.07575967
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-0.00000000 0.00000000 -0.00000000 -0.00000000 -0.07575967 0.07575967
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-0.08425177 -0.08425177 -0.08425177 0.08425177 -0.00000000 -0.00000000
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2 1
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425177 0.08425177
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425177 -0.08425177
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-0.07575967 0.07575967 -0.07575967 -0.07575967 0.00000000 0.00000000
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2 2
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0.24876974 0.00000000 -0.00000000 -0.02423430 0.00000000 -0.00000000
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0.00000000 0.02423430 0.24876974 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 0.22894970 -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 0.18586171 0.00000000
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1 2
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0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.07575967 0.07575967
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.07575967 -0.07575967
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-0.08425177 0.08425177 -0.08425177 -0.08425177 -0.00000000 0.00000000
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2 1
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-0.00000000 -0.00000000 0.00000000 0.00000000 -0.08425177 -0.08425177
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-0.00000000 0.00000000 0.00000000 -0.00000000 -0.08425177 0.08425177
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-0.07575967 -0.07575967 -0.07575967 0.07575967 -0.00000000 -0.00000000
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2 2
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0.24876974 -0.00000000 0.00000000 0.02423430 0.00000000 -0.00000000
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0.00000000 -0.02423430 0.24876974 0.00000000 0.00000000 0.00000000
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-0.00000000 -0.00000000 0.00000000 -0.00000000 0.22894970 -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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0.18586171 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 -0.08425177 -0.08425177 -0.08425177 0.08425177
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-0.07575967 -0.07575967 0.00000000 0.00000000 -0.00000000 0.00000000
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-0.07575967 0.07575967 0.00000000 0.00000000 -0.00000000 0.00000000
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2 1
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-0.00000000 0.00000000 -0.07575967 0.07575967 -0.07575967 -0.07575967
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-0.08425177 0.08425177 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.08425177 -0.08425177 0.00000000 0.00000000 -0.00000000 0.00000000
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2 2
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0.22894970 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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-0.00000000 -0.00000000 0.24876974 -0.00000000 0.00000000 -0.02423430
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0.00000000 -0.00000000 0.00000000 0.02423430 0.24876974 -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 0.18586171 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 -0.07575967 -0.07575967 0.00000000 0.00000000
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-0.08425177 -0.08425177 0.00000000 -0.00000000 -0.08425177 0.08425177
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0.00000000 0.00000000 -0.07575967 0.07575967 0.00000000 0.00000000
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2 1
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0.00000000 0.00000000 -0.08425177 0.08425177 0.00000000 0.00000000
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-0.07575967 0.07575967 0.00000000 0.00000000 -0.07575967 -0.07575967
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0.00000000 0.00000000 -0.08425177 -0.08425177 0.00000000 0.00000000
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2 2
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0.24876974 -0.00000000 0.00000000 0.00000000 0.00000000 -0.02423430
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0.00000000 -0.00000000 0.22894970 -0.00000000 0.00000000 -0.00000000
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0.00000000 0.02423430 0.00000000 0.00000000 0.24876974 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 0.18586171 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 -0.07575967 0.07575967 0.00000000 -0.00000000
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-0.08425177 0.08425177 0.00000000 0.00000000 -0.08425177 -0.08425177
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0.00000000 0.00000000 -0.07575967 -0.07575967 0.00000000 -0.00000000
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2 1
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0.00000000 -0.00000000 -0.08425177 -0.08425177 0.00000000 0.00000000
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-0.07575967 -0.07575967 0.00000000 0.00000000 -0.07575967 0.07575967
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0.00000000 -0.00000000 -0.08425177 0.08425177 0.00000000 0.00000000
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2 2
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0.24876974 0.00000000 -0.00000000 0.00000000 0.00000000 0.02423430
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-0.00000000 -0.00000000 0.22894970 -0.00000000 -0.00000000 -0.00000000
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-0.00000000 -0.02423430 -0.00000000 0.00000000 0.24876974 -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] = 124.988111 [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) = 4.016745 [THz] = 133.984181 [cm-1]
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( -0.000000 -0.000000 0.207349 -0.404503 0.404503 0.207349 )
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( 0.729092 -0.234931 0.000000 -0.000000 -0.000000 0.000000 )
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freq ( 3) = 5.965592 [THz] = 198.990733 [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] = 351.483523 [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] = 355.069467 [cm-1]
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( -0.000000 -0.000000 -0.237826 -0.665912 -0.665912 0.237826 )
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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] = 358.878363 [cm-1]
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( -0.000000 -0.000000 -0.610949 -0.291372 0.291372 -0.610949 )
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( 0.096579 0.272690 0.000000 0.000000 0.000000 -0.000000 )
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**************************************************************************
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