mirror of https://gitlab.com/QEF/q-e.git
55 lines
2.3 KiB
Plaintext
55 lines
2.3 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 = ( 0.500000000 -0.500000000 0.500000000 )
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1 1
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0.09708770 0.00000000 -0.05231919 0.00000000 0.05231919 0.00000000
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-0.05231919 0.00000000 0.09708770 0.00000000 -0.05231919 0.00000000
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0.05231919 0.00000000 -0.05231919 0.00000000 0.09708770 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.500000000 0.500000000 )
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1 1
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0.09708770 0.00000000 0.05231919 0.00000000 0.05231919 0.00000000
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0.05231919 0.00000000 0.09708770 0.00000000 0.05231919 0.00000000
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0.05231919 0.00000000 0.05231919 0.00000000 0.09708770 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 0.500000000 0.500000000 )
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1 1
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0.09708770 0.00000000 -0.05231919 0.00000000 -0.05231919 0.00000000
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-0.05231919 0.00000000 0.09708770 0.00000000 0.05231919 0.00000000
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-0.05231919 0.00000000 0.05231919 0.00000000 0.09708770 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.500000000 -0.500000000 )
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1 1
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0.09708770 0.00000000 0.05231919 0.00000000 -0.05231919 0.00000000
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0.05231919 0.00000000 0.09708770 0.00000000 -0.05231919 0.00000000
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-0.05231919 0.00000000 -0.05231919 0.00000000 0.09708770 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.500000000 -0.500000000 0.500000000 )
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**************************************************************************
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freq ( 1) = 4.438899 [THz] = 148.065741 [cm-1]
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( -0.500350 0.000000 -0.808957 0.000000 -0.308607 0.000000 )
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freq ( 2) = 4.438899 [THz] = 148.065741 [cm-1]
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( -0.645226 0.000000 0.110703 0.000000 0.755929 0.000000 )
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freq ( 3) = 9.422584 [THz] = 314.303586 [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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