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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--
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1 1 2 9.2700000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'Pb ' 188851.24696980685
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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 = ( -0.333333333 0.333333333 -0.333333333 )
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1 1
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0.04249044 0.00000000 -0.01379648 0.00000000 0.01379648 0.00000000
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-0.01379648 0.00000000 0.04249044 0.00000000 -0.01379648 0.00000000
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0.01379648 0.00000000 -0.01379648 0.00000000 0.04249044 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.333333333 0.333333333 -0.333333333 )
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1 1
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0.04249044 0.00000000 0.01379648 0.00000000 -0.01379648 0.00000000
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0.01379648 0.00000000 0.04249044 0.00000000 -0.01379648 0.00000000
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-0.01379648 0.00000000 -0.01379648 0.00000000 0.04249044 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.333333333 0.333333333 0.333333333 )
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1 1
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0.04249044 0.00000000 0.01379648 0.00000000 0.01379648 0.00000000
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0.01379648 0.00000000 0.04249044 0.00000000 0.01379648 0.00000000
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0.01379648 0.00000000 0.01379648 0.00000000 0.04249044 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.333333333 0.333333333 0.333333333 )
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1 1
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0.04249044 0.00000000 -0.01379648 0.00000000 -0.01379648 0.00000000
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-0.01379648 0.00000000 0.04249044 0.00000000 0.01379648 0.00000000
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-0.01379648 0.00000000 0.01379648 0.00000000 0.04249044 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.333333333 -0.333333333 0.333333333 )
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1 1
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0.04249044 0.00000000 -0.01379648 0.00000000 0.01379648 0.00000000
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-0.01379648 0.00000000 0.04249044 0.00000000 -0.01379648 0.00000000
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0.01379648 0.00000000 -0.01379648 0.00000000 0.04249044 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.333333333 -0.333333333 -0.333333333 )
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1 1
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0.04249044 0.00000000 0.01379648 0.00000000 0.01379648 0.00000000
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0.01379648 0.00000000 0.04249044 0.00000000 0.01379648 0.00000000
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0.01379648 0.00000000 0.01379648 0.00000000 0.04249044 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.333333333 -0.333333333 -0.333333333 )
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1 1
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0.04249044 0.00000000 -0.01379648 0.00000000 -0.01379648 0.00000000
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-0.01379648 0.00000000 0.04249044 0.00000000 0.01379648 0.00000000
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-0.01379648 0.00000000 0.01379648 0.00000000 0.04249044 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.333333333 -0.333333333 0.333333333 )
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1 1
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0.04249044 0.00000000 0.01379648 0.00000000 -0.01379648 0.00000000
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0.01379648 0.00000000 0.04249044 0.00000000 -0.01379648 0.00000000
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-0.01379648 0.00000000 -0.01379648 0.00000000 0.04249044 0.00000000
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Diagonalizing the dynamical matrix
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q = ( -0.333333333 0.333333333 -0.333333333 )
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**************************************************************************
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freq ( 1) = 1.282361 [THz] = 42.774964 [cm-1]
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( 0.564546 0.000000 0.793121 0.000000 0.228575 0.000000 )
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freq ( 2) = 1.282361 [THz] = 42.774964 [cm-1]
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( -0.589877 0.000000 0.193973 0.000000 0.783850 0.000000 )
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freq ( 3) = 2.004115 [THz] = 66.850091 [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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