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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--
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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 = ( 0.666666667 0.000000000 0.666666667 )
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1 1
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0.06291419 0.00000000 -0.00000000 0.00000000 0.01296142 0.00000000
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0.00000000 0.00000000 0.07914838 0.00000000 0.00000000 0.00000000
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0.01296142 0.00000000 -0.00000000 0.00000000 0.06291419 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.666666667 0.000000000 -0.666666667 )
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1 1
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0.06291419 0.00000000 0.00000000 0.00000000 -0.01296142 0.00000000
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0.00000000 0.00000000 0.07914838 0.00000000 0.00000000 0.00000000
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-0.01296142 0.00000000 0.00000000 0.00000000 0.06291419 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.666666667 0.000000000 -0.666666667 )
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1 1
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0.06291419 0.00000000 -0.00000000 0.00000000 0.01296142 0.00000000
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0.00000000 0.00000000 0.07914838 0.00000000 0.00000000 0.00000000
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0.01296142 0.00000000 -0.00000000 0.00000000 0.06291419 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.666666667 0.000000000 0.666666667 )
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1 1
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0.06291419 0.00000000 0.00000000 0.00000000 -0.01296142 0.00000000
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0.00000000 0.00000000 0.07914838 0.00000000 0.00000000 0.00000000
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-0.01296142 0.00000000 0.00000000 0.00000000 0.06291419 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.666666667 0.666666667 )
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1 1
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0.07914838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.06291419 0.00000000 -0.01296142 0.00000000
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0.00000000 0.00000000 -0.01296142 0.00000000 0.06291419 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.666666667 0.666666667 0.000000000 )
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1 1
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0.06291419 0.00000000 -0.01296142 0.00000000 0.00000000 0.00000000
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-0.01296142 0.00000000 0.06291419 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.07914838 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.666666667 -0.666666667 0.000000000 )
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1 1
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0.06291419 0.00000000 0.01296142 0.00000000 0.00000000 0.00000000
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0.01296142 0.00000000 0.06291419 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.07914838 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.666666667 0.666666667 0.000000000 )
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1 1
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0.06291419 0.00000000 0.01296142 0.00000000 0.00000000 0.00000000
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0.01296142 0.00000000 0.06291419 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.07914838 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.666666667 -0.666666667 0.000000000 )
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1 1
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0.06291419 0.00000000 -0.01296142 0.00000000 0.00000000 0.00000000
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-0.01296142 0.00000000 0.06291419 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.07914838 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.666666667 0.666666667 )
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1 1
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0.07914838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.06291419 0.00000000 0.01296142 0.00000000
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0.00000000 0.00000000 0.01296142 0.00000000 0.06291419 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.666666667 -0.666666667 )
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1 1
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0.07914838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.06291419 0.00000000 -0.01296142 0.00000000
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0.00000000 0.00000000 -0.01296142 0.00000000 0.06291419 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.666666667 -0.666666667 )
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1 1
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0.07914838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.06291419 0.00000000 0.01296142 0.00000000
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0.00000000 0.00000000 0.01296142 0.00000000 0.06291419 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.666666667 -0.000000000 0.666666667 )
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**************************************************************************
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freq ( 1) = 1.691979 [THz] = 56.438335 [cm-1]
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( -0.707107 -0.000000 0.000000 0.000000 0.707107 0.000000 )
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freq ( 2) = 2.085289 [THz] = 69.557747 [cm-1]
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( 0.707107 0.000000 -0.000000 -0.000000 0.707107 0.000000 )
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freq ( 3) = 2.129787 [THz] = 71.042037 [cm-1]
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( -0.000000 -0.000000 -1.000000 -0.000001 0.000000 0.000000 )
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**************************************************************************
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