mirror of https://gitlab.com/QEF/q-e.git
159 lines
8.1 KiB
Plaintext
159 lines
8.1 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 = ( 0.000000000 0.500000000 0.000000000 )
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1 1
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0.19415123 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.29835754 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.19415123 0.00000000
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1 2
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-0.10075234 0.10075234 -0.00000000 0.00000000 -0.07751559 -0.07751559
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-0.00000000 0.00000000 -0.13096698 0.13096698 -0.00000000 -0.00000000
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-0.07751559 -0.07751559 -0.00000000 0.00000000 -0.10075234 0.10075234
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2 1
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-0.10075234 -0.10075234 0.00000000 0.00000000 -0.07751559 0.07751559
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0.00000000 -0.00000000 -0.13096698 -0.13096698 0.00000000 -0.00000000
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-0.07751559 0.07751559 0.00000000 0.00000000 -0.10075234 -0.10075234
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2 2
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0.21570829 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.27101614 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21570829 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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0.29835754 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.19415123 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.19415123 0.00000000
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1 2
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-0.13096698 -0.13096698 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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-0.00000000 0.00000000 -0.10075234 -0.10075234 -0.07751559 0.07751559
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0.00000000 -0.00000000 -0.07751559 0.07751559 -0.10075234 -0.10075234
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2 1
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-0.13096698 0.13096698 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 -0.10075234 0.10075234 -0.07751559 -0.07751559
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-0.00000000 0.00000000 -0.07751559 -0.07751559 -0.10075234 0.10075234
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2 2
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0.27101614 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21570829 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21570829 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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0.19415123 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.19415123 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.29835754 0.00000000
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1 2
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-0.10075234 -0.10075234 -0.07751559 0.07751559 -0.00000000 0.00000000
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-0.07751559 0.07751559 -0.10075234 -0.10075234 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.13096698 -0.13096698
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2 1
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-0.10075234 0.10075234 -0.07751559 -0.07751559 -0.00000000 0.00000000
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-0.07751559 -0.07751559 -0.10075234 0.10075234 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 -0.13096698 0.13096698
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2 2
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0.21570829 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21570829 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.27101614 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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0.29835754 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.19415123 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.19415123 0.00000000
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1 2
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-0.13096698 0.13096698 -0.00000000 0.00000000 0.00000000 -0.00000000
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-0.00000000 0.00000000 -0.10075234 0.10075234 -0.07751559 -0.07751559
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-0.00000000 -0.00000000 -0.07751559 -0.07751559 -0.10075234 0.10075234
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2 1
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-0.13096698 -0.13096698 -0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 -0.10075234 -0.10075234 -0.07751559 0.07751559
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0.00000000 0.00000000 -0.07751559 0.07751559 -0.10075234 -0.10075234
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2 2
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0.27101614 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21570829 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21570829 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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0.19415123 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.29835754 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.19415123 0.00000000
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1 2
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-0.10075234 -0.10075234 -0.00000000 0.00000000 -0.07751559 0.07751559
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0.00000000 0.00000000 -0.13096698 -0.13096698 0.00000000 0.00000000
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-0.07751559 0.07751559 -0.00000000 0.00000000 -0.10075234 -0.10075234
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2 1
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-0.10075234 0.10075234 0.00000000 0.00000000 -0.07751559 -0.07751559
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0.00000000 -0.00000000 -0.13096698 0.13096698 0.00000000 -0.00000000
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-0.07751559 -0.07751559 0.00000000 0.00000000 -0.10075234 0.10075234
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2 2
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0.21570829 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.27101614 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21570829 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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0.19415123 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.19415123 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.29835754 0.00000000
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1 2
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-0.10075234 0.10075234 -0.07751559 -0.07751559 -0.00000000 -0.00000000
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-0.07751559 -0.07751559 -0.10075234 0.10075234 -0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.13096698 0.13096698
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2 1
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-0.10075234 -0.10075234 -0.07751559 0.07751559 0.00000000 -0.00000000
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-0.07751559 0.07751559 -0.10075234 -0.10075234 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.13096698 -0.13096698
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2 2
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0.21570829 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21570829 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.27101614 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) = 2.421101 [THz] = 80.759234 [cm-1]
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( 0.229674 0.419292 -0.000000 0.000000 -0.432019 0.286134 )
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( -0.170165 0.677313 -0.000000 0.000000 -0.123377 0.000000 )
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freq ( 2) = 2.421101 [THz] = 80.759234 [cm-1]
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( 0.349278 0.382777 -0.000000 0.000000 0.324918 -0.350691 )
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( -0.030062 0.119658 -0.000000 0.000000 0.698362 0.000000 )
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freq ( 3) = 4.606433 [THz] = 153.654058 [cm-1]
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( 0.000000 0.000000 0.083646 -0.589158 -0.000000 -0.000000 )
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( 0.000000 0.000000 0.642525 -0.482762 0.000000 -0.000000 )
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freq ( 4) = 10.666709 [THz] = 355.803105 [cm-1]
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( 0.334487 0.435852 0.000000 -0.000000 0.500219 -0.578206 )
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( 0.032377 0.011911 0.000000 -0.000000 -0.335292 0.000000 )
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freq ( 5) = 10.666709 [THz] = 355.803105 [cm-1]
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( 0.715360 -0.269817 -0.000000 -0.000000 0.293558 0.464405 )
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( -0.314673 -0.115768 0.000000 0.000000 -0.034498 0.000000 )
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freq ( 6) = 12.371392 [THz] = 412.665230 [cm-1]
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( -0.000000 0.000000 -0.958404 0.122814 -0.000000 -0.000000 )
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( 0.000000 -0.000000 0.203857 0.157545 -0.000000 0.000000 )
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**************************************************************************
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