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 7.5000000 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 = ( 0.250000000 0.250000000 0.250000000 )
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1 1
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0.04910836 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000
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0.02107156 0.00000000 0.04910836 0.00000000 0.02107156 0.00000000
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0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.250000000 -0.250000000 )
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1 1
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0.04910836 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000
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-0.02107156 0.00000000 0.04910836 0.00000000 -0.02107156 0.00000000
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0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 -0.250000000 -0.250000000 )
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1 1
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0.04910836 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000
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-0.02107156 0.00000000 0.04910836 0.00000000 0.02107156 0.00000000
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-0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 -0.250000000 0.250000000 )
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1 1
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0.04910836 0.00000000 -0.02107156 0.00000000 0.02107156 0.00000000
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-0.02107156 0.00000000 0.04910836 0.00000000 -0.02107156 0.00000000
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0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.250000000 0.250000000 )
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1 1
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0.04910836 0.00000000 -0.02107156 0.00000000 -0.02107156 0.00000000
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-0.02107156 0.00000000 0.04910836 0.00000000 0.02107156 0.00000000
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-0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 -0.250000000 -0.250000000 )
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1 1
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0.04910836 0.00000000 0.02107156 0.00000000 0.02107156 0.00000000
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0.02107156 0.00000000 0.04910836 0.00000000 0.02107156 0.00000000
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0.02107156 0.00000000 0.02107156 0.00000000 0.04910836 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 -0.250000000 0.250000000 )
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1 1
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0.04910836 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000
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0.02107156 0.00000000 0.04910836 0.00000000 -0.02107156 0.00000000
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-0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.250000000 -0.250000000 )
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1 1
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0.04910836 0.00000000 0.02107156 0.00000000 -0.02107156 0.00000000
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0.02107156 0.00000000 0.04910836 0.00000000 -0.02107156 0.00000000
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-0.02107156 0.00000000 -0.02107156 0.00000000 0.04910836 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.250000000 0.250000000 0.250000000 )
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**************************************************************************
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freq ( 1) = 3.512799 [THz] = 117.174353 [cm-1]
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( -0.711391 0.000000 0.008648 0.000000 0.702743 0.000000 )
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freq ( 2) = 3.512799 [THz] = 117.174353 [cm-1]
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( 0.400736 0.000000 -0.816451 0.000000 0.415715 0.000000 )
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freq ( 3) = 6.337369 [THz] = 211.391861 [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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