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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0.18688671 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.33876422 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.18688671 0.00000000
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1 2
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.16879587 0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
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-0.16879587 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 -0.16879587 -0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
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-0.16879587 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
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2 2
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0.22015357 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.27191983 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.22015357 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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0.18688671 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.18688671 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.33876422 0.00000000
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1 2
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0.00000000 -0.00000000 -0.16879587 0.00000000 -0.00000000 -0.00000000
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-0.16879587 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 -0.16879587 -0.00000000 0.00000000 0.00000000
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-0.16879587 -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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0.22015357 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.22015357 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.27191983 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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0.33876422 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.18688671 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18688671 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 -0.16879587 0.00000000
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0.00000000 -0.00000000 -0.16879587 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 -0.16879587 -0.00000000
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0.00000000 -0.00000000 -0.16879587 -0.00000000 0.00000000 0.00000000
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2 2
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0.27191983 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.22015357 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.22015357 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) = 2.844807 [THz] = 94.892546 [cm-1]
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( -0.295307 0.000000 0.000000 0.000000 -0.643175 0.000000 )
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( -0.642044 0.000000 -0.000000 0.000000 -0.294787 0.000000 )
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freq ( 2) = 2.844807 [THz] = 94.892546 [cm-1]
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( 0.643175 0.000000 0.000000 0.000000 -0.295307 0.000000 )
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( -0.294787 0.000000 -0.000000 0.000000 0.642044 0.000000 )
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freq ( 3) = 6.564952 [THz] = 218.983219 [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) = 10.442928 [THz] = 348.338568 [cm-1]
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( -0.068271 0.000000 -0.000000 0.000000 0.938181 0.000000 )
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( -0.338451 0.000000 -0.000000 0.000000 0.024629 0.000000 )
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freq ( 5) = 10.442928 [THz] = 348.338568 [cm-1]
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( -0.938181 0.000000 0.000000 0.000000 -0.068271 0.000000 )
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( 0.024629 0.000000 -0.000000 0.000000 0.338451 0.000000 )
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freq ( 6) = 12.210622 [THz] = 407.302500 [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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