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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Phonon dispersions for Al
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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 = ( 0.375000000 0.375000000 0.375000000 )
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1 1
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0.08360412 0.00000000 0.04011979 0.00000000 0.04011979 0.00000000
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0.04011979 0.00000000 0.08360412 0.00000000 0.04011979 0.00000000
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0.04011979 0.00000000 0.04011979 0.00000000 0.08360412 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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0.08360412 0.00000000 -0.04011979 0.00000000 0.04011979 0.00000000
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-0.04011979 0.00000000 0.08360412 0.00000000 -0.04011979 0.00000000
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0.04011979 0.00000000 -0.04011979 0.00000000 0.08360412 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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0.08360412 0.00000000 -0.04011979 0.00000000 -0.04011979 0.00000000
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-0.04011979 0.00000000 0.08360412 0.00000000 0.04011979 0.00000000
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-0.04011979 0.00000000 0.04011979 0.00000000 0.08360412 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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0.08360412 0.00000000 -0.04011979 0.00000000 0.04011979 0.00000000
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-0.04011979 0.00000000 0.08360412 0.00000000 -0.04011979 0.00000000
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0.04011979 0.00000000 -0.04011979 0.00000000 0.08360412 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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0.08360412 0.00000000 -0.04011979 0.00000000 -0.04011979 0.00000000
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-0.04011979 0.00000000 0.08360412 0.00000000 0.04011979 0.00000000
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-0.04011979 0.00000000 0.04011979 0.00000000 0.08360412 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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0.08360412 0.00000000 0.04011979 0.00000000 0.04011979 0.00000000
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0.04011979 0.00000000 0.08360412 0.00000000 0.04011979 0.00000000
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0.04011979 0.00000000 0.04011979 0.00000000 0.08360412 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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0.08360412 0.00000000 0.04011979 0.00000000 -0.04011979 0.00000000
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0.04011979 0.00000000 0.08360412 0.00000000 -0.04011979 0.00000000
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-0.04011979 0.00000000 -0.04011979 0.00000000 0.08360412 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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0.08360412 0.00000000 0.04011979 0.00000000 -0.04011979 0.00000000
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0.04011979 0.00000000 0.08360412 0.00000000 -0.04011979 0.00000000
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-0.04011979 0.00000000 -0.04011979 0.00000000 0.08360412 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) = 4.374772 [THz] = 145.926672 [cm-1]
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( -0.317328 0.000000 0.810183 0.000000 -0.492855 0.000000 )
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freq ( 2) = 4.374772 [THz] = 145.926672 [cm-1]
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( 0.752310 0.000000 -0.101341 0.000000 -0.650969 0.000000 )
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freq ( 3) = 8.491881 [THz] = 283.258654 [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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