mirror of https://gitlab.com/QEF/q-e.git
117 lines
6.0 KiB
Plaintext
117 lines
6.0 KiB
Plaintext
Dynamical matrix file
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2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'Al ' 24590.765652728711
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2 'As ' 68285.402620549852
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1 1 0.0000000000 0.0000000000 0.0000000000
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2 2 0.2500000000 0.2500000000 0.2500000000
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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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0.23699922 0.00000000 -0.03075743 0.00000000 0.03075743 0.00000000
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-0.03075743 0.00000000 0.23699922 0.00000000 -0.03075743 0.00000000
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0.03075743 0.00000000 -0.03075743 0.00000000 0.23699922 0.00000000
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1 2
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-0.10932012 0.00000000 -0.08030739 0.00000000 0.08030739 0.00000000
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-0.08030739 0.00000000 -0.10932012 0.00000000 -0.08030739 0.00000000
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0.08030739 0.00000000 -0.08030739 0.00000000 -0.10932012 0.00000000
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2 1
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-0.10932012 0.00000000 -0.08030739 0.00000000 0.08030739 0.00000000
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-0.08030739 0.00000000 -0.10932012 0.00000000 -0.08030739 0.00000000
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0.08030739 0.00000000 -0.08030739 0.00000000 -0.10932012 0.00000000
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2 2
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0.23181462 0.00000000 -0.02363500 0.00000000 0.02363500 0.00000000
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-0.02363500 0.00000000 0.23181462 0.00000000 -0.02363500 0.00000000
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0.02363500 0.00000000 -0.02363500 0.00000000 0.23181462 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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0.23699922 0.00000000 -0.03075743 0.00000000 -0.03075743 0.00000000
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-0.03075743 0.00000000 0.23699922 0.00000000 0.03075743 0.00000000
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-0.03075743 0.00000000 0.03075743 0.00000000 0.23699922 0.00000000
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1 2
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-0.10932012 0.00000000 -0.08030739 0.00000000 -0.08030739 0.00000000
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-0.08030739 0.00000000 -0.10932012 0.00000000 0.08030739 0.00000000
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-0.08030739 0.00000000 0.08030739 0.00000000 -0.10932012 0.00000000
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2 1
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-0.10932012 0.00000000 -0.08030739 0.00000000 -0.08030739 0.00000000
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-0.08030739 0.00000000 -0.10932012 0.00000000 0.08030739 0.00000000
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-0.08030739 0.00000000 0.08030739 0.00000000 -0.10932012 0.00000000
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2 2
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0.23181462 0.00000000 -0.02363500 0.00000000 -0.02363500 0.00000000
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-0.02363500 0.00000000 0.23181462 0.00000000 0.02363500 0.00000000
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-0.02363500 0.00000000 0.02363500 0.00000000 0.23181462 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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0.23699922 0.00000000 0.03075743 0.00000000 -0.03075743 0.00000000
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0.03075743 0.00000000 0.23699922 0.00000000 -0.03075743 0.00000000
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-0.03075743 0.00000000 -0.03075743 0.00000000 0.23699922 0.00000000
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1 2
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-0.10932012 0.00000000 0.08030739 0.00000000 -0.08030739 0.00000000
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0.08030739 0.00000000 -0.10932012 0.00000000 -0.08030739 0.00000000
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-0.08030739 0.00000000 -0.08030739 0.00000000 -0.10932012 0.00000000
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2 1
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-0.10932012 0.00000000 0.08030739 0.00000000 -0.08030739 0.00000000
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0.08030739 0.00000000 -0.10932012 0.00000000 -0.08030739 0.00000000
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-0.08030739 0.00000000 -0.08030739 0.00000000 -0.10932012 0.00000000
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2 2
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0.23181462 0.00000000 0.02363500 0.00000000 -0.02363500 0.00000000
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0.02363500 0.00000000 0.23181462 0.00000000 -0.02363500 0.00000000
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-0.02363500 0.00000000 -0.02363500 0.00000000 0.23181462 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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0.23699922 0.00000000 0.03075743 0.00000000 0.03075743 0.00000000
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0.03075743 0.00000000 0.23699922 0.00000000 0.03075743 0.00000000
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0.03075743 0.00000000 0.03075743 0.00000000 0.23699922 0.00000000
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1 2
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0.10932012 -0.00000000 -0.08030739 0.00000000 -0.08030739 0.00000000
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-0.08030739 0.00000000 0.10932012 -0.00000000 -0.08030739 0.00000000
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-0.08030739 0.00000000 -0.08030739 0.00000000 0.10932012 -0.00000000
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2 1
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0.10932012 0.00000000 -0.08030739 -0.00000000 -0.08030739 -0.00000000
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-0.08030739 -0.00000000 0.10932012 0.00000000 -0.08030739 -0.00000000
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-0.08030739 -0.00000000 -0.08030739 -0.00000000 0.10932012 0.00000000
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2 2
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0.23181462 0.00000000 0.02363500 0.00000000 0.02363500 0.00000000
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0.02363500 0.00000000 0.23181462 0.00000000 0.02363500 0.00000000
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0.02363500 0.00000000 0.02363500 0.00000000 0.23181462 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) = 2.016390 [THz] = 67.259545 [cm-1]
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( -0.381874 0.000000 -0.553005 0.000000 -0.171131 0.000000 )
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( -0.396728 0.000000 -0.574517 0.000000 -0.177788 0.000000 )
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freq ( 2) = 2.016390 [THz] = 67.259545 [cm-1]
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( -0.418080 0.000000 0.121672 0.000000 0.539753 0.000000 )
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( -0.434344 0.000000 0.126405 0.000000 0.560749 0.000000 )
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freq ( 3) = 6.494357 [THz] = 216.628437 [cm-1]
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( -0.141647 0.000000 0.141647 0.000000 -0.141647 0.000000 )
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( 0.559705 0.000000 -0.559705 0.000000 0.559705 0.000000 )
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freq ( 4) = 10.940872 [THz] = 364.948217 [cm-1]
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( 0.766561 -0.000000 0.308079 0.000000 -0.458482 0.000000 )
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( -0.265716 0.000000 -0.106790 0.000000 0.158925 -0.000000 )
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freq ( 5) = 10.940872 [THz] = 364.948217 [cm-1]
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( -0.086835 0.000000 -0.707279 0.000000 -0.620444 0.000000 )
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( 0.030100 0.000000 0.245167 0.000000 0.215067 0.000000 )
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freq ( 6) = 11.551694 [THz] = 385.323024 [cm-1]
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( -0.574967 0.000000 0.574967 -0.000000 -0.574967 0.000000 )
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( -0.052401 0.000000 0.052401 0.000000 -0.052401 0.000000 )
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**************************************************************************
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