mirror of https://gitlab.com/QEF/q-e.git
96 lines
4.9 KiB
Plaintext
96 lines
4.9 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 -1.000000000 0.000000000 )
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1 1
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0.18688766 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.33876204 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18688766 0.00000000
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1 2
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-0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.16879703 0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
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-0.16879703 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
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2 1
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-0.00000000 0.00000000 -0.00000000 -0.00000000 -0.16879703 -0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.16879703 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
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2 2
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0.22015334 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.27192111 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.22015334 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.000000000 -1.000000000 )
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1 1
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0.18688766 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.18688766 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.33876204 0.00000000
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1 2
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0.00000000 -0.00000000 -0.16879703 0.00000000 0.00000000 0.00000000
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-0.16879703 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
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2 1
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-0.00000000 0.00000000 -0.16879703 -0.00000000 -0.00000000 0.00000000
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-0.16879703 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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2 2
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0.22015334 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.22015334 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.27192111 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -1.000000000 0.000000000 0.000000000 )
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1 1
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0.33876204 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.18688766 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18688766 0.00000000
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1 2
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0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.16879703 0.00000000
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0.00000000 0.00000000 -0.16879703 0.00000000 0.00000000 -0.00000000
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2 1
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-0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.16879703 -0.00000000
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0.00000000 -0.00000000 -0.16879703 -0.00000000 -0.00000000 0.00000000
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2 2
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0.27192111 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.22015334 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.22015334 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 -1.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 2.844774 [THz] = 94.891459 [cm-1]
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( 0.587749 0.000000 0.000000 0.000000 0.394246 0.000000 )
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( 0.393553 0.000000 0.000000 0.000000 0.586717 0.000000 )
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freq ( 2) = 2.844774 [THz] = 94.891459 [cm-1]
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( 0.394246 0.000000 -0.000000 0.000000 -0.587749 0.000000 )
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( -0.586717 0.000000 0.000000 0.000000 0.393553 0.000000 )
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freq ( 3) = 6.564967 [THz] = 218.983735 [cm-1]
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( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
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( -0.000000 0.000000 -1.000000 0.000000 0.000000 -0.000000 )
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freq ( 4) = 10.442955 [THz] = 348.339475 [cm-1]
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( -0.184540 0.000000 -0.000000 0.000000 0.922383 0.000000 )
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( -0.332751 0.000000 0.000000 0.000000 0.066573 0.000000 )
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freq ( 5) = 10.442955 [THz] = 348.339475 [cm-1]
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( -0.922383 0.000000 0.000000 0.000000 -0.184540 0.000000 )
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( 0.066573 0.000000 0.000000 0.000000 0.332751 0.000000 )
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freq ( 6) = 12.210582 [THz] = 407.301190 [cm-1]
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( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 )
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( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
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**************************************************************************
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