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 = ( 0.125000000 0.216506351 0.000000000 )
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1 1
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0.91863870 0.00000000 0.14342159 0.05525662 0.00000000 0.00000000
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0.14342159 -0.05525662 1.08424768 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28722668 0.00000000
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1 2
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-0.40027266 -0.63029760 0.03995545 -0.13172745 0.00000000 0.00000000
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0.00107751 -0.09284951 -0.68328219 -0.45325725 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.17971538 -0.17971538
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2 1
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-0.40027266 0.63029760 0.00107751 0.09284951 0.00000000 0.00000000
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0.03995545 0.13172745 -0.68328219 0.45325725 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.17971538 0.17971538
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2 2
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0.97299815 0.00000000 0.14815061 0.00438391 0.00000000 0.00000000
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0.14815061 -0.00438391 1.14406774 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.23658638 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.125000000 0.216506351 0.000000000 )
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1 1
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0.91863870 0.00000000 -0.14342159 -0.05525662 0.00000000 0.00000000
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-0.14342159 0.05525662 1.08424768 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28722668 0.00000000
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1 2
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-0.40027266 -0.63029760 -0.03995545 0.13172745 0.00000000 0.00000000
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-0.00107751 0.09284951 -0.68328219 -0.45325725 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.17971538 -0.17971538
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2 1
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-0.40027266 0.63029760 -0.00107751 -0.09284951 0.00000000 0.00000000
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-0.03995545 -0.13172745 -0.68328219 0.45325725 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.17971538 0.17971538
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2 2
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0.97299815 0.00000000 -0.14815061 -0.00438391 0.00000000 0.00000000
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-0.14815061 0.00438391 1.14406774 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.23658638 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.125000000 -0.216506351 0.000000000 )
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1 1
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0.91863870 0.00000000 0.14342159 -0.05525662 0.00000000 0.00000000
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0.14342159 0.05525662 1.08424768 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28722668 0.00000000
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1 2
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-0.40027266 0.63029760 0.03995545 0.13172745 0.00000000 0.00000000
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0.00107751 0.09284951 -0.68328219 0.45325725 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.17971538 0.17971538
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2 1
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-0.40027266 -0.63029760 0.00107751 -0.09284951 0.00000000 0.00000000
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0.03995545 -0.13172745 -0.68328219 -0.45325725 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.17971538 -0.17971538
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2 2
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0.97299815 0.00000000 0.14815061 -0.00438391 0.00000000 0.00000000
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0.14815061 0.00438391 1.14406774 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.23658638 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.000000000 0.000000000 )
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1 1
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1.16705217 0.00000000 0.00000000 -0.05525662 0.00000000 0.00000000
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0.00000000 0.05525662 0.83583421 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28722668 0.00000000
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1 2
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-0.84112051 0.00000000 0.00000000 -0.16032372 0.00000000 0.00000000
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0.00000000 -0.21530543 -0.69125746 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.25415592 0.00000000
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2 1
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-0.84112051 0.00000000 0.00000000 0.21530543 0.00000000 0.00000000
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0.00000000 0.16032372 -0.69125746 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.25415592 0.00000000
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2 2
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1.22960254 0.00000000 0.00000000 -0.00438391 0.00000000 0.00000000
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0.00000000 0.00438391 0.88746336 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.23658638 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.000000000 0.000000000 )
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1 1
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1.16705217 0.00000000 0.00000000 0.05525662 0.00000000 0.00000000
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0.00000000 -0.05525662 0.83583421 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28722668 0.00000000
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1 2
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-0.84112051 -0.00000000 -0.00000000 0.16032372 0.00000000 0.00000000
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0.00000000 0.21530543 -0.69125746 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.25415592 -0.00000000
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2 1
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-0.84112051 0.00000000 0.00000000 -0.21530543 0.00000000 0.00000000
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-0.00000000 -0.16032372 -0.69125746 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.25415592 0.00000000
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2 2
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1.22960254 0.00000000 0.00000000 0.00438391 0.00000000 0.00000000
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0.00000000 -0.00438391 0.88746336 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.23658638 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.125000000 -0.216506351 0.000000000 )
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1 1
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0.91863870 0.00000000 -0.14342159 0.05525662 0.00000000 0.00000000
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-0.14342159 -0.05525662 1.08424768 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28722668 0.00000000
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1 2
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-0.40027266 0.63029760 -0.03995545 -0.13172745 0.00000000 0.00000000
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-0.00107751 -0.09284951 -0.68328219 0.45325725 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.17971538 0.17971538
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2 1
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-0.40027266 -0.63029760 -0.00107751 0.09284951 0.00000000 0.00000000
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-0.03995545 0.13172745 -0.68328219 -0.45325725 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.17971538 -0.17971538
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2 2
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0.97299815 0.00000000 -0.14815061 0.00438391 0.00000000 0.00000000
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-0.14815061 -0.00438391 1.14406774 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.23658638 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.125000000 0.216506351 0.000000000 )
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**************************************************************************
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freq ( 1) = 2.476612 [THz] = 82.610876 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 0.473726 0.473726 )
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( -0.000000 -0.000000 0.000000 0.000000 0.742406 0.000000 )
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freq ( 2) = 11.829128 [THz] = 394.577225 [cm-1]
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( -0.330962 -0.518373 0.272014 0.239114 -0.000000 -0.000000 )
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( -0.602188 -0.052539 0.335671 0.111890 -0.000000 0.000000 )
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freq ( 3) = 17.914426 [THz] = 597.560933 [cm-1]
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( 0.099865 0.342656 0.348348 0.489974 0.000000 0.000000 )
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( 0.362207 0.016666 0.584594 0.194865 -0.000000 0.000000 )
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freq ( 4) = 22.582156 [THz] = 753.259645 [cm-1]
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( 0.000000 -0.000000 -0.000000 -0.000000 0.580251 0.580251 )
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( -0.000000 -0.000000 -0.000000 -0.000000 -0.571506 0.000000 )
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freq ( 5) = 38.999947 [THz] = 1300.898196 [cm-1]
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( -0.246548 -0.621899 0.329289 0.252737 0.000000 0.000000 )
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( 0.517132 0.132307 -0.292740 -0.097580 -0.000000 0.000000 )
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freq ( 6) = 44.867534 [THz] = 1496.619835 [cm-1]
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( 0.041470 0.414594 0.379492 0.563499 0.000000 0.000000 )
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( -0.287270 -0.093219 -0.496256 -0.165419 -0.000000 0.000000 )
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**************************************************************************
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