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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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 0.433012702 0.000000000 )
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1 1
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0.79726253 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.31298670 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29445818 0.00000000
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1 2
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0.36926680 -0.48812743 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.19071422 -0.38078125 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.01813339 -0.15605740
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2 1
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0.36926680 0.48812743 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.19071422 0.38078125 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.01813339 0.15605740
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2 2
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0.91621702 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.37112048 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.15590737 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.433012702 0.000000000 )
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1 1
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0.79726253 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.31298670 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29445818 0.00000000
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1 2
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0.36926680 0.48812743 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.19071422 0.38078125 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.01813339 0.15605740
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2 1
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0.36926680 -0.48812743 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.19071422 -0.38078125 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.01813339 -0.15605740
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2 2
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0.91621702 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.37112048 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.15590737 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 -0.216506351 0.000000000 )
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1 1
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1.18405566 0.00000000 0.22331512 0.00000000 0.00000000 0.00000000
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0.22331512 0.00000000 0.92619357 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29445818 0.00000000
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1 2
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-0.25236558 0.32409303 0.20432639 0.13859055 0.00000000 0.00000000
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0.20432639 0.13859055 -0.48830138 0.16406245 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.12317149 0.09752700
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2 1
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-0.25236558 -0.32409303 0.20432639 -0.13859055 0.00000000 0.00000000
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0.20432639 -0.13859055 -0.48830138 -0.16406245 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.12317149 -0.09752700
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2 2
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1.25739461 0.00000000 0.19697898 0.00000000 0.00000000 0.00000000
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0.19697898 0.00000000 1.02994288 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.15590737 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 0.216506351 0.000000000 )
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1 1
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1.18405566 0.00000000 0.22331512 0.00000000 0.00000000 0.00000000
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0.22331512 0.00000000 0.92619357 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29445818 0.00000000
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1 2
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-0.25236558 -0.32409303 0.20432639 -0.13859055 0.00000000 0.00000000
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0.20432639 -0.13859055 -0.48830138 -0.16406245 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.12317149 -0.09752700
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2 1
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-0.25236558 0.32409303 0.20432639 0.13859055 0.00000000 0.00000000
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0.20432639 0.13859055 -0.48830138 0.16406245 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.12317149 0.09752700
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2 2
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1.25739461 0.00000000 0.19697898 0.00000000 0.00000000 0.00000000
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0.19697898 0.00000000 1.02994288 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.15590737 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 -0.216506351 0.000000000 )
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1 1
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1.18405566 0.00000000 -0.22331512 0.00000000 0.00000000 0.00000000
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-0.22331512 0.00000000 0.92619357 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29445818 0.00000000
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1 2
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-0.25236558 0.32409303 -0.20432639 -0.13859055 0.00000000 0.00000000
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-0.20432639 -0.13859055 -0.48830138 0.16406245 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.12317149 0.09752700
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2 1
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-0.25236558 -0.32409303 -0.20432639 0.13859055 0.00000000 0.00000000
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-0.20432639 0.13859055 -0.48830138 -0.16406245 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.12317149 -0.09752700
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2 2
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1.25739461 0.00000000 -0.19697898 0.00000000 0.00000000 0.00000000
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-0.19697898 0.00000000 1.02994288 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.15590737 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 0.216506351 0.000000000 )
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1 1
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1.18405566 0.00000000 -0.22331512 0.00000000 0.00000000 0.00000000
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-0.22331512 0.00000000 0.92619357 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29445818 0.00000000
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1 2
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-0.25236558 -0.32409303 -0.20432639 0.13859055 0.00000000 0.00000000
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-0.20432639 0.13859055 -0.48830138 -0.16406245 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.12317149 -0.09752700
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2 1
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-0.25236558 0.32409303 -0.20432639 -0.13859055 0.00000000 0.00000000
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-0.20432639 -0.13859055 -0.48830138 0.16406245 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.12317149 0.09752700
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2 2
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1.25739461 0.00000000 -0.19697898 0.00000000 0.00000000 0.00000000
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-0.19697898 0.00000000 1.02994288 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.15590737 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.433012702 0.000000000 )
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**************************************************************************
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freq ( 1) = 6.968350 [THz] = 232.439121 [cm-1]
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( -0.000000 -0.000000 -0.000000 -0.000000 -0.061369 0.528145 )
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( -0.000000 0.000000 -0.000000 0.000000 0.846934 0.000000 )
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freq ( 2) = 15.281803 [THz] = 509.746082 [cm-1]
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( -0.446072 -0.569126 -0.000000 -0.000000 0.000000 -0.000000 )
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( -0.176490 0.667808 -0.000000 0.000000 0.000000 0.000000 )
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freq ( 3) = 20.176104 [THz] = 673.002388 [cm-1]
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( -0.000000 -0.000000 -0.000000 -0.000000 -0.103871 0.893918 )
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( -0.000000 0.000000 -0.000000 0.000000 -0.436028 0.000000 )
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freq ( 4) = 29.465276 [THz] = 982.855798 [cm-1]
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( 0.000000 0.000000 -0.295358 -0.558398 0.000000 -0.000000 )
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( 0.000000 -0.000000 -0.775022 0.017209 0.000000 0.000000 )
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freq ( 5) = 37.669586 [THz] = 1256.522129 [cm-1]
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( 0.631439 0.454236 -0.000000 -0.000000 -0.000000 0.000000 )
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( 0.015107 0.628272 0.000000 0.000000 -0.000000 0.000000 )
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freq ( 6) = 41.671357 [THz] = 1390.006850 [cm-1]
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( 0.000000 0.000000 0.395796 0.748285 0.000000 -0.000000 )
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( -0.000000 0.000000 -0.532237 0.011818 0.000000 0.000000 )
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**************************************************************************
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