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 0.288675135 0.000000000 )
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1 1
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0.81025952 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.22484783 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28778236 0.00000000
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1 2
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-0.13586916 -0.68316123 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.55827427 -0.54813823 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.11818948 -0.20796707
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2 1
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-0.13586916 0.68316123 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.55827427 0.54813823 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.11818948 0.20796707
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2 2
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0.88568799 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.27237661 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21998143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.288675135 0.000000000 )
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1 1
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0.81025952 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.22484783 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28778236 0.00000000
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1 2
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-0.13586916 0.68316123 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.55827427 0.54813823 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.11818948 0.20796707
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2 1
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-0.13586916 -0.68316123 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.55827427 -0.54813823 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.11818948 -0.20796707
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2 2
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0.88568799 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.27237661 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21998143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 -0.144337567 0.000000000 )
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1 1
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1.12120075 0.00000000 0.17952201 0.00000000 0.00000000 0.00000000
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0.17952201 0.00000000 0.91390660 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28778236 0.00000000
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1 2
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-0.58189398 0.45267299 0.05846668 0.18290678 0.00000000 0.00000000
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0.05846668 0.18290678 -0.64940548 0.24147044 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.20796707 0.11818948
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2 1
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-0.58189398 -0.45267299 0.05846668 -0.18290678 0.00000000 0.00000000
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0.05846668 -0.18290678 -0.64940548 -0.24147044 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.20796707 -0.11818948
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2 2
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1.17570445 0.00000000 0.16744108 0.00000000 0.00000000 0.00000000
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0.16744108 0.00000000 0.98236014 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21998143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.144337567 0.000000000 )
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1 1
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1.12120075 0.00000000 0.17952201 0.00000000 0.00000000 0.00000000
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0.17952201 0.00000000 0.91390660 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28778236 0.00000000
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1 2
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-0.58189398 -0.45267299 0.05846668 -0.18290678 0.00000000 0.00000000
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0.05846668 -0.18290678 -0.64940548 -0.24147044 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.20796707 -0.11818948
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2 1
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-0.58189398 0.45267299 0.05846668 0.18290678 0.00000000 0.00000000
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0.05846668 0.18290678 -0.64940548 0.24147044 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.20796707 0.11818948
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2 2
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1.17570445 0.00000000 0.16744108 0.00000000 0.00000000 0.00000000
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0.16744108 0.00000000 0.98236014 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21998143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 -0.144337567 0.000000000 )
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1 1
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1.12120075 0.00000000 -0.17952201 0.00000000 0.00000000 0.00000000
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-0.17952201 0.00000000 0.91390660 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28778236 0.00000000
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1 2
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-0.58189398 0.45267299 -0.05846668 -0.18290678 0.00000000 0.00000000
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-0.05846668 -0.18290678 -0.64940548 0.24147044 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.20796707 0.11818948
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2 1
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-0.58189398 -0.45267299 -0.05846668 0.18290678 0.00000000 0.00000000
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-0.05846668 0.18290678 -0.64940548 -0.24147044 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.20796707 -0.11818948
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2 2
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1.17570445 0.00000000 -0.16744108 0.00000000 0.00000000 0.00000000
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-0.16744108 0.00000000 0.98236014 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21998143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.144337567 0.000000000 )
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1 1
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1.12120075 0.00000000 -0.17952201 0.00000000 0.00000000 0.00000000
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-0.17952201 0.00000000 0.91390660 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28778236 0.00000000
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1 2
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-0.58189398 -0.45267299 -0.05846668 0.18290678 0.00000000 0.00000000
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-0.05846668 0.18290678 -0.64940548 -0.24147044 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.20796707 -0.11818948
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2 1
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-0.58189398 0.45267299 -0.05846668 -0.18290678 0.00000000 0.00000000
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-0.05846668 -0.18290678 -0.64940548 0.24147044 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.20796707 0.11818948
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2 2
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1.17570445 0.00000000 -0.16744108 0.00000000 0.00000000 0.00000000
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-0.16744108 0.00000000 0.98236014 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21998143 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.288675135 0.000000000 )
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**************************************************************************
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freq ( 1) = 3.397752 [THz] = 113.336815 [cm-1]
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( 0.000000 0.000000 0.000000 -0.000000 -0.322750 -0.567913 )
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( 0.000000 0.000000 0.000000 0.000000 -0.757171 0.000000 )
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freq ( 2) = 12.028724 [THz] = 401.235050 [cm-1]
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( 0.606753 -0.380708 0.000000 -0.000000 0.000000 -0.000000 )
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( -0.248450 -0.652062 -0.000000 -0.000000 0.000000 0.000000 )
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freq ( 3) = 21.103853 [THz] = 703.948760 [cm-1]
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( -0.000000 0.000000 -0.189364 -0.664110 0.000000 -0.000000 )
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( 0.000000 0.000000 -0.628806 -0.357356 0.000000 0.000000 )
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freq ( 4) = 22.160229 [THz] = 739.185663 [cm-1]
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( 0.000000 0.000000 0.000000 -0.000000 -0.411272 -0.723677 )
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( 0.000000 0.000000 0.000000 0.000000 0.554208 0.000000 )
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freq ( 5) = 38.681211 [THz] = 1290.266323 [cm-1]
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( 0.687880 -0.375771 0.000000 -0.000000 -0.000000 0.000000 )
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( 0.185680 0.592571 -0.000000 0.000000 0.000000 0.000000 )
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freq ( 6) = 44.483700 [THz] = 1483.816517 [cm-1]
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( 0.000000 0.000000 -0.220748 -0.774176 0.000000 0.000000 )
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( -0.000000 0.000000 0.515760 0.293111 0.000000 0.000000 )
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**************************************************************************
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