mirror of https://gitlab.com/QEF/q-e.git
71 lines
3.6 KiB
Plaintext
71 lines
3.6 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 0.000000000 0.000000000 )
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1 1
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0.21175593 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21175593 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21175593 0.00000000
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1 2
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-0.21172025 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.21172025 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.21172025 0.00000000
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2 1
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-0.21172025 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.21172025 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.21172025 0.00000000
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2 2
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0.21191700 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.21191700 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.21191700 0.00000000
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Dielectric Tensor:
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13.744216097853 0.000000000000 -0.000000000000
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-0.000000000000 13.744216097853 0.000000000000
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-0.000000000000 0.000000000000 13.744216097853
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Effective Charges E-U: Z_{alpha}{s,beta}
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atom # 1
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1.882645103587 -0.000000000000 -0.000000000000
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-0.000000000000 1.882645103587 -0.000000000000
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0.000000000000 0.000000000000 1.882645103587
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atom # 2
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-3.233740772498 -0.000000000000 -0.000000000000
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0.000000000000 -3.233740772498 -0.000000000000
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-0.000000000000 -0.000000000000 -3.233740772498
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 0.164575 [THz] = 5.489636 [cm-1]
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( -0.125101 0.000000 0.449454 -0.000000 -0.531415 0.000000 )
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( -0.125086 0.000000 0.449399 -0.000000 -0.531350 0.000000 )
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freq ( 2) = 0.164575 [THz] = 5.489636 [cm-1]
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( 0.085585 0.000000 -0.525900 0.000000 -0.464936 0.000000 )
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( 0.085575 0.000000 -0.525835 0.000000 -0.464880 0.000000 )
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freq ( 3) = 0.164575 [THz] = 5.489636 [cm-1]
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( 0.690714 0.000000 0.146568 0.000000 -0.038639 0.000000 )
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( 0.690630 0.000000 0.146550 0.000000 -0.038635 0.000000 )
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freq ( 4) = 11.258806 [THz] = 375.553348 [cm-1]
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( -0.771504 0.000000 0.484447 0.000000 -0.235097 0.000000 )
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( 0.277866 0.000000 -0.174479 0.000000 0.084673 0.000000 )
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freq ( 5) = 11.258806 [THz] = 375.553348 [cm-1]
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( 0.199099 0.000000 -0.125020 0.000000 -0.910993 0.000000 )
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( -0.071708 0.000000 0.045027 0.000000 0.328104 0.000000 )
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freq ( 6) = 11.258806 [THz] = 375.553348 [cm-1]
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( -0.500319 0.000000 -0.796780 0.000000 0.000000 0.000000 )
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( 0.180196 0.000000 0.286970 0.000000 0.000000 0.000000 )
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**************************************************************************
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