mirror of https://gitlab.com/QEF/q-e.git
91 lines
3.6 KiB
Plaintext
91 lines
3.6 KiB
Plaintext
Dynamical matrix file
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1 1 2 7.6282169 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'Al ' 24590.765652728711
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1 1 0.0000000000 0.0000000000 0.0000000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 0.375000000 0.375000000 )
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1 1
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0.08816915 0.00000000 -0.04734074 0.00000000 -0.04734074 0.00000000
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-0.04734074 0.00000000 0.08816915 0.00000000 0.04734074 0.00000000
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-0.04734074 0.00000000 0.04734074 0.00000000 0.08816915 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 0.375000000 0.375000000 )
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1 1
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0.08816915 0.00000000 0.04734074 0.00000000 0.04734074 0.00000000
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0.04734074 0.00000000 0.08816915 0.00000000 0.04734074 0.00000000
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0.04734074 0.00000000 0.04734074 0.00000000 0.08816915 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 -0.375000000 0.375000000 )
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1 1
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0.08816915 0.00000000 0.04734074 0.00000000 -0.04734074 0.00000000
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0.04734074 0.00000000 0.08816915 0.00000000 -0.04734074 0.00000000
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-0.04734074 0.00000000 -0.04734074 0.00000000 0.08816915 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 -0.375000000 -0.375000000 )
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1 1
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0.08816915 0.00000000 -0.04734074 0.00000000 -0.04734074 0.00000000
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-0.04734074 0.00000000 0.08816915 0.00000000 0.04734074 0.00000000
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-0.04734074 0.00000000 0.04734074 0.00000000 0.08816915 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 0.375000000 -0.375000000 )
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1 1
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0.08816915 0.00000000 -0.04734074 0.00000000 0.04734074 0.00000000
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-0.04734074 0.00000000 0.08816915 0.00000000 -0.04734074 0.00000000
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0.04734074 0.00000000 -0.04734074 0.00000000 0.08816915 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 0.375000000 -0.375000000 )
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1 1
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0.08816915 0.00000000 0.04734074 0.00000000 -0.04734074 0.00000000
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0.04734074 0.00000000 0.08816915 0.00000000 -0.04734074 0.00000000
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-0.04734074 0.00000000 -0.04734074 0.00000000 0.08816915 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 -0.375000000 0.375000000 )
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1 1
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0.08816915 0.00000000 -0.04734074 0.00000000 0.04734074 0.00000000
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-0.04734074 0.00000000 0.08816915 0.00000000 -0.04734074 0.00000000
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0.04734074 0.00000000 -0.04734074 0.00000000 0.08816915 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 -0.375000000 -0.375000000 )
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1 1
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0.08816915 0.00000000 0.04734074 0.00000000 0.04734074 0.00000000
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0.04734074 0.00000000 0.08816915 0.00000000 0.04734074 0.00000000
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0.04734074 0.00000000 0.04734074 0.00000000 0.08816915 0.00000000
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Diagonalizing the dynamical matrix
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q = ( -0.375000000 0.375000000 0.375000000 )
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**************************************************************************
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freq ( 1) = 4.239067 [THz] = 141.400056 [cm-1]
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( -0.367607 0.000000 -0.815190 0.000000 0.447583 0.000000 )
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freq ( 2) = 4.239067 [THz] = 141.400056 [cm-1]
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( 0.729062 0.000000 0.046174 0.000000 0.682888 0.000000 )
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freq ( 3) = 8.970925 [THz] = 299.237853 [cm-1]
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( -0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 )
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**************************************************************************
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