mirror of https://gitlab.com/QEF/q-e.git
73 lines
2.9 KiB
Plaintext
73 lines
2.9 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 = ( 0.000000000 0.500000000 0.000000000 )
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1 1
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0.04008816 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.09536610 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.04008816 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.000000000 0.000000000 )
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1 1
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0.09536610 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.04008816 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.04008816 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.000000000 0.500000000 )
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1 1
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0.04008816 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.04008816 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.09536610 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.500000000 0.000000000 )
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1 1
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0.04008816 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.09536610 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.04008816 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.000000000 -0.500000000 )
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1 1
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0.04008816 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.04008816 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.09536610 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 0.000000000 0.000000000 )
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1 1
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0.09536610 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.04008816 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.04008816 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.500000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 4.200462 [THz] = 140.112341 [cm-1]
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( 0.272687 0.000000 -0.000000 0.000000 0.962103 -0.000000 )
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freq ( 2) = 4.200462 [THz] = 140.112341 [cm-1]
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( 0.962103 -0.000000 -0.000000 0.000000 -0.272687 0.000000 )
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freq ( 3) = 6.478673 [THz] = 216.105255 [cm-1]
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( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 )
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**************************************************************************
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