mirror of https://gitlab.com/QEF/q-e.git
82 lines
4.1 KiB
Plaintext
82 lines
4.1 KiB
Plaintext
Dynamical matrix file
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Phonon dispersions for BN
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2 2 4 4.7419000 0.0000000 4.3000000 0.0000000 0.0000000 0.0000000
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1 'B ' 9852.71225744987
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2 'N ' 12766.3625240438
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1 1 0.0000000000 0.2886751350 0.0000000000
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2 2 0.0000000000 -0.2886751350 0.0000000000
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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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0.83320046 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.83320046 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29726932 0.00000000
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1 2
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-0.83710670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.83710670 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.29829884 0.00000000
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2 1
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-0.83710670 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.83710670 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.29829884 0.00000000
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2 2
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0.83673929 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.83673929 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29828222 0.00000000
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Dielectric Tensor:
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2.165990188634 0.000000000000 0.000000000000
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0.000000000000 2.165990188633 0.000000000000
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0.000000000000 0.000000000000 1.192206706387
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Effective Charges E-U: Z_{alpha}{s,beta}
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atom # 1
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2.713475093294 -0.000000000000 0.000000000000
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-0.000000000000 2.713475093294 0.000000000000
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-0.000000000000 -0.000000000000 0.243028541528
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atom # 2
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-2.720284796077 -0.000000000000 0.000000000000
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0.000000000000 -2.720284796076 0.000000000000
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0.000000000000 -0.000000000000 -0.249847339706
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Effective Charges U-E: Z_{s,alpha}{beta}
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atom # 1
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0.271347296189E+01 0.000000000000E+00 -0.256490112420E-24
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-0.555111512313E-16 0.271347296189E+01 -0.592338541800E-24
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0.000000000000E+00 0.444253906350E-24 0.243026123795E+00
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atom # 2
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-0.272027739125E+01 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 -0.272027739124E+01 0.000000000000E+00
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0.000000000000E+00 0.185105794312E-25 -0.249838490147E+00
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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) = -1.430840 [THz] = -47.727679 [cm-1]
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( -0.639025 0.000000 0.304744 0.000000 0.000000 0.000000 )
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( -0.637466 0.000000 0.304000 0.000000 0.000000 0.000000 )
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freq ( 2) = -1.430840 [THz] = -47.727679 [cm-1]
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( 0.304744 0.000000 0.639025 0.000000 0.000000 0.000000 )
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( 0.304000 0.000000 0.637466 0.000000 0.000000 0.000000 )
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freq ( 3) = -0.707884 [THz] = -23.612465 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.707787 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 -0.706426 0.000000 )
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freq ( 4) = 24.081625 [THz] = 803.276533 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.791082 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.611710 0.000000 )
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freq ( 5) = 40.332074 [THz] = 1345.333180 [cm-1]
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( 0.001712 0.000000 0.790926 0.000000 -0.000000 0.000000 )
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( -0.001324 0.000000 -0.611907 0.000000 0.000000 0.000000 )
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freq ( 6) = 40.332074 [THz] = 1345.333180 [cm-1]
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( -0.790926 0.000000 0.001712 0.000000 -0.000000 0.000000 )
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( 0.611907 0.000000 -0.001324 0.000000 0.000000 0.000000 )
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**************************************************************************
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