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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0.19415125 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.29835666 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.19415125 0.00000000
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1 2
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-0.10075236 0.10075236 0.00000000 0.00000000 -0.07751564 -0.07751564
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0.00000000 0.00000000 -0.13096843 0.13096843 0.00000000 0.00000000
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-0.07751564 -0.07751564 0.00000000 0.00000000 -0.10075236 0.10075236
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2 1
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-0.10075236 -0.10075236 -0.00000000 0.00000000 -0.07751564 0.07751564
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-0.00000000 0.00000000 -0.13096843 -0.13096843 0.00000000 -0.00000000
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-0.07751564 0.07751564 -0.00000000 0.00000000 -0.10075236 -0.10075236
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2 2
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0.21570839 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.27101207 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21570839 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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0.19415125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.19415125 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.29835666 0.00000000
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1 2
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-0.10075236 -0.10075236 -0.07751564 0.07751564 0.00000000 -0.00000000
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-0.07751564 0.07751564 -0.10075236 -0.10075236 0.00000000 -0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 -0.13096843 -0.13096843
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2 1
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-0.10075236 0.10075236 -0.07751564 -0.07751564 0.00000000 0.00000000
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-0.07751564 -0.07751564 -0.10075236 0.10075236 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.13096843 0.13096843
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2 2
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0.21570839 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21570839 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.27101207 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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0.19415125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.29835666 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.19415125 0.00000000
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1 2
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-0.10075236 -0.10075236 0.00000000 -0.00000000 -0.07751564 0.07751564
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0.00000000 0.00000000 -0.13096843 -0.13096843 0.00000000 -0.00000000
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-0.07751564 0.07751564 0.00000000 0.00000000 -0.10075236 -0.10075236
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2 1
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-0.10075236 0.10075236 0.00000000 -0.00000000 -0.07751564 -0.07751564
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0.00000000 -0.00000000 -0.13096843 0.13096843 0.00000000 0.00000000
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-0.07751564 -0.07751564 0.00000000 -0.00000000 -0.10075236 0.10075236
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2 2
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0.21570839 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.27101207 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.21570839 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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0.19415125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.19415125 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29835666 0.00000000
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1 2
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-0.10075236 0.10075236 -0.07751564 -0.07751564 -0.00000000 0.00000000
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-0.07751564 -0.07751564 -0.10075236 0.10075236 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 -0.00000000 -0.13096843 0.13096843
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2 1
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-0.10075236 -0.10075236 -0.07751564 0.07751564 0.00000000 0.00000000
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-0.07751564 0.07751564 -0.10075236 -0.10075236 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.13096843 -0.13096843
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2 2
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0.21570839 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21570839 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.27101207 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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0.29835666 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.19415125 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.19415125 0.00000000
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1 2
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-0.13096843 0.13096843 0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 -0.10075236 0.10075236 -0.07751564 -0.07751564
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0.00000000 0.00000000 -0.07751564 -0.07751564 -0.10075236 0.10075236
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2 1
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-0.13096843 -0.13096843 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.10075236 -0.10075236 -0.07751564 0.07751564
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0.00000000 -0.00000000 -0.07751564 0.07751564 -0.10075236 -0.10075236
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2 2
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0.27101207 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.21570839 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.21570839 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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0.29835666 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.19415125 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.19415125 0.00000000
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1 2
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-0.13096843 -0.13096843 0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.10075236 -0.10075236 -0.07751564 0.07751564
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0.00000000 0.00000000 -0.07751564 0.07751564 -0.10075236 -0.10075236
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2 1
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-0.13096843 0.13096843 0.00000000 -0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 -0.10075236 0.10075236 -0.07751564 -0.07751564
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0.00000000 -0.00000000 -0.07751564 -0.07751564 -0.10075236 0.10075236
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2 2
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0.27101207 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.21570839 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21570839 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] = 80.759230 [cm-1]
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( 0.402295 0.223502 -0.000000 0.000000 0.440137 -0.302579 )
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( 0.160451 0.030652 -0.000000 0.000000 0.690106 0.000000 )
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freq ( 2) = 2.421101 [THz] = 80.759230 [cm-1]
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( 0.379794 -0.375542 0.000000 -0.000000 0.144043 0.437088 )
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( 0.677848 0.129494 0.000000 0.000000 -0.163353 0.000000 )
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freq ( 3) = 4.606324 [THz] = 153.650423 [cm-1]
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( -0.000000 -0.000000 -0.200177 0.560388 0.000000 0.000000 )
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( 0.000000 -0.000000 -0.726333 0.343999 -0.000000 0.000000 )
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freq ( 4) = 10.666710 [THz] = 355.803149 [cm-1]
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( -0.187819 -0.628091 -0.000000 -0.000000 -0.277425 0.616157 )
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( -0.140626 0.025766 0.000000 0.000000 0.305240 -0.000000 )
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freq ( 5) = 10.666710 [THz] = 355.803149 [cm-1]
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( 0.556070 -0.383927 -0.000000 -0.000000 0.651656 0.071548 )
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( -0.300242 0.055011 0.000000 0.000000 -0.142967 0.000000 )
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freq ( 6) = 12.371391 [THz] = 412.665187 [cm-1]
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( 0.000000 -0.000000 0.866276 0.428003 0.000000 0.000000 )
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( -0.000000 0.000000 -0.082634 -0.244030 0.000000 0.000000 )
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**************************************************************************
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