mirror of https://gitlab.com/QEF/q-e.git
117 lines
6.0 KiB
Plaintext
117 lines
6.0 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 -0.500000000 0.500000000 )
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1 1
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0.23699918 0.00000000 -0.03075745 0.00000000 0.03075745 0.00000000
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-0.03075745 0.00000000 0.23699918 0.00000000 -0.03075745 0.00000000
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0.03075745 0.00000000 -0.03075745 0.00000000 0.23699918 0.00000000
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1 2
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-0.10931913 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000
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-0.08030690 0.00000000 -0.10931913 0.00000000 -0.08030690 0.00000000
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0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000
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2 1
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-0.10931913 0.00000000 -0.08030690 0.00000000 0.08030690 0.00000000
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-0.08030690 0.00000000 -0.10931913 0.00000000 -0.08030690 0.00000000
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0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000
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2 2
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0.23181431 0.00000000 -0.02363515 0.00000000 0.02363515 0.00000000
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-0.02363515 0.00000000 0.23181431 0.00000000 -0.02363515 0.00000000
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0.02363515 0.00000000 -0.02363515 0.00000000 0.23181431 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 -0.500000000 -0.500000000 )
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1 1
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0.23699918 0.00000000 0.03075745 0.00000000 0.03075745 0.00000000
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0.03075745 0.00000000 0.23699918 0.00000000 0.03075745 0.00000000
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0.03075745 0.00000000 0.03075745 0.00000000 0.23699918 0.00000000
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1 2
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0.10931913 -0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000
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-0.08030690 0.00000000 0.10931913 -0.00000000 -0.08030690 0.00000000
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-0.08030690 0.00000000 -0.08030690 0.00000000 0.10931913 -0.00000000
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2 1
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0.10931913 0.00000000 -0.08030690 -0.00000000 -0.08030690 -0.00000000
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-0.08030690 -0.00000000 0.10931913 0.00000000 -0.08030690 -0.00000000
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-0.08030690 -0.00000000 -0.08030690 -0.00000000 0.10931913 0.00000000
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2 2
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0.23181431 0.00000000 0.02363515 0.00000000 0.02363515 0.00000000
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0.02363515 0.00000000 0.23181431 0.00000000 0.02363515 0.00000000
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0.02363515 0.00000000 0.02363515 0.00000000 0.23181431 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 0.500000000 0.500000000 )
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1 1
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0.23699918 0.00000000 -0.03075745 0.00000000 -0.03075745 0.00000000
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-0.03075745 0.00000000 0.23699918 0.00000000 0.03075745 0.00000000
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-0.03075745 0.00000000 0.03075745 0.00000000 0.23699918 0.00000000
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1 2
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-0.10931913 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000
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-0.08030690 0.00000000 -0.10931913 0.00000000 0.08030690 0.00000000
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-0.08030690 0.00000000 0.08030690 0.00000000 -0.10931913 0.00000000
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2 1
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-0.10931913 0.00000000 -0.08030690 0.00000000 -0.08030690 0.00000000
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-0.08030690 0.00000000 -0.10931913 0.00000000 0.08030690 0.00000000
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-0.08030690 0.00000000 0.08030690 0.00000000 -0.10931913 0.00000000
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2 2
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0.23181431 0.00000000 -0.02363515 0.00000000 -0.02363515 0.00000000
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-0.02363515 0.00000000 0.23181431 0.00000000 0.02363515 0.00000000
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-0.02363515 0.00000000 0.02363515 0.00000000 0.23181431 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.500000000 -0.500000000 )
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1 1
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0.23699918 0.00000000 0.03075745 0.00000000 -0.03075745 0.00000000
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0.03075745 0.00000000 0.23699918 0.00000000 -0.03075745 0.00000000
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-0.03075745 0.00000000 -0.03075745 0.00000000 0.23699918 0.00000000
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1 2
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-0.10931913 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000
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0.08030690 0.00000000 -0.10931913 0.00000000 -0.08030690 0.00000000
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-0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000
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2 1
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-0.10931913 0.00000000 0.08030690 0.00000000 -0.08030690 0.00000000
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0.08030690 0.00000000 -0.10931913 0.00000000 -0.08030690 0.00000000
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-0.08030690 0.00000000 -0.08030690 0.00000000 -0.10931913 0.00000000
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2 2
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0.23181431 0.00000000 0.02363515 0.00000000 -0.02363515 0.00000000
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0.02363515 0.00000000 0.23181431 0.00000000 -0.02363515 0.00000000
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-0.02363515 0.00000000 -0.02363515 0.00000000 0.23181431 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.500000000 -0.500000000 0.500000000 )
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**************************************************************************
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freq ( 1) = 2.016459 [THz] = 67.261839 [cm-1]
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( -0.479552 0.000000 0.020965 0.000000 0.500516 0.000000 )
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( -0.498208 0.000000 0.021780 0.000000 0.519988 0.000000 )
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freq ( 2) = 2.016459 [THz] = 67.261839 [cm-1]
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( 0.301077 0.000000 0.565843 0.000000 0.264766 0.000000 )
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( 0.312790 0.000000 0.587856 0.000000 0.275066 0.000000 )
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freq ( 3) = 6.494357 [THz] = 216.628431 [cm-1]
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( -0.141647 0.000000 0.141647 0.000000 -0.141647 0.000000 )
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( 0.559705 0.000000 -0.559705 0.000000 0.559705 0.000000 )
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freq ( 4) = 10.940855 [THz] = 364.947641 [cm-1]
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( 0.667872 0.000000 -0.000471 0.000000 -0.668343 0.000000 )
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( -0.231506 0.000000 0.000163 0.000000 0.231669 0.000000 )
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freq ( 5) = 10.940855 [THz] = 364.947641 [cm-1]
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( 0.386140 -0.000000 0.771464 0.000000 0.385324 -0.000000 )
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( -0.133848 0.000000 -0.267414 0.000000 -0.133566 0.000000 )
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freq ( 6) = 11.551694 [THz] = 385.323027 [cm-1]
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( -0.574967 0.000000 0.574967 -0.000000 -0.574967 0.000000 )
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( -0.052401 0.000000 0.052401 0.000000 -0.052401 0.000000 )
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**************************************************************************
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