mirror of https://gitlab.com/QEF/q-e.git
127 lines
4.9 KiB
Plaintext
127 lines
4.9 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 = ( 0.750000000 0.750000000 0.000000000 )
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1 1
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0.10931590 0.00000000 0.03099064 0.00000000 -0.00000000 0.00000000
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0.03099064 0.00000000 0.10931590 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18213918 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 -0.750000000 0.000000000 )
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1 1
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0.10931590 0.00000000 -0.03099064 0.00000000 -0.00000000 0.00000000
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-0.03099064 0.00000000 0.10931590 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18213918 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 -0.750000000 0.000000000 )
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1 1
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0.10931590 0.00000000 0.03099064 0.00000000 -0.00000000 0.00000000
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0.03099064 0.00000000 0.10931590 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18213918 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 0.750000000 0.000000000 )
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1 1
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0.10931590 0.00000000 -0.03099064 0.00000000 -0.00000000 0.00000000
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-0.03099064 0.00000000 0.10931590 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18213918 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 0.000000000 0.750000000 )
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1 1
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0.10931590 0.00000000 0.00000000 0.00000000 0.03099064 0.00000000
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0.00000000 0.00000000 0.18213918 0.00000000 0.00000000 0.00000000
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0.03099064 0.00000000 0.00000000 0.00000000 0.10931590 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 0.000000000 -0.750000000 )
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1 1
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0.10931590 0.00000000 0.00000000 0.00000000 0.03099064 0.00000000
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0.00000000 0.00000000 0.18213918 0.00000000 0.00000000 0.00000000
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0.03099064 0.00000000 0.00000000 0.00000000 0.10931590 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 0.000000000 -0.750000000 )
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1 1
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0.10931590 0.00000000 -0.00000000 0.00000000 -0.03099064 0.00000000
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0.00000000 0.00000000 0.18213918 0.00000000 -0.00000000 0.00000000
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-0.03099064 0.00000000 -0.00000000 0.00000000 0.10931590 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 0.000000000 0.750000000 )
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1 1
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0.10931590 0.00000000 -0.00000000 0.00000000 -0.03099064 0.00000000
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0.00000000 0.00000000 0.18213918 0.00000000 -0.00000000 0.00000000
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-0.03099064 0.00000000 -0.00000000 0.00000000 0.10931590 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.750000000 -0.750000000 )
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1 1
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0.18213918 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.10931590 0.00000000 0.03099064 0.00000000
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0.00000000 0.00000000 0.03099064 0.00000000 0.10931590 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.750000000 0.750000000 )
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1 1
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0.18213918 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.10931590 0.00000000 -0.03099064 0.00000000
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0.00000000 0.00000000 -0.03099064 0.00000000 0.10931590 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.750000000 -0.750000000 )
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1 1
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0.18213918 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.10931590 0.00000000 -0.03099064 0.00000000
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0.00000000 0.00000000 -0.03099064 0.00000000 0.10931590 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.750000000 0.750000000 )
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1 1
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0.18213918 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.10931590 0.00000000 0.03099064 0.00000000
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0.00000000 0.00000000 0.03099064 0.00000000 0.10931590 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.750000000 0.750000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 5.871377 [THz] = 195.848041 [cm-1]
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( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 )
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freq ( 2) = 7.858288 [THz] = 262.124287 [cm-1]
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( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 )
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freq ( 3) = 8.953456 [THz] = 298.655141 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
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**************************************************************************
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