mirror of https://gitlab.com/QEF/q-e.git
158 lines
8.4 KiB
Plaintext
158 lines
8.4 KiB
Plaintext
Dynamical matrix file
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phonons of diamond on a coarse 333 grid
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1 2 2 6.6400000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'C ' 10947.1562862446
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1 1 0.0000000000 0.0000000000 0.0000000000
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2 1 0.2500000000 0.2500000000 0.2500000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.666666667 0.000000000 )
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1 1
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0.84061782 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 1.24358871 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.84061782 0.00000000
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1 2
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-0.19085602 0.33057233 0.00000000 0.00000000 -0.17543355 -0.10128661
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0.00000000 -0.00000000 -0.19960387 0.34572405 -0.00000000 0.00000000
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-0.17543355 -0.10128661 -0.00000000 0.00000000 -0.19085602 0.33057233
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2 1
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-0.19085602 -0.33057233 0.00000000 -0.00000000 -0.17543355 0.10128661
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0.00000000 -0.00000000 -0.19960387 -0.34572405 0.00000000 -0.00000000
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-0.17543355 0.10128661 0.00000000 -0.00000000 -0.19085602 -0.33057233
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2 2
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0.84061782 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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-0.00000000 0.00000000 1.24358871 0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 0.00000000 0.00000000 0.84061782 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.666666667 0.000000000 0.000000000 )
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1 1
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1.24358871 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.84061782 0.00000000 0.00000000 -0.00000000
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-0.00000000 0.00000000 0.00000000 -0.00000000 0.84061782 0.00000000
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1 2
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-0.19960387 -0.34572405 -0.00000000 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.19085602 -0.33057233 -0.17543355 0.10128661
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-0.00000000 0.00000000 -0.17543355 0.10128661 -0.19085602 -0.33057233
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2 1
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-0.19960387 0.34572405 -0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.19085602 0.33057233 -0.17543355 -0.10128661
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-0.00000000 -0.00000000 -0.17543355 -0.10128661 -0.19085602 0.33057233
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2 2
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1.24358871 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.84061782 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.84061782 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.666666667 0.000000000 )
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1 1
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0.84061782 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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-0.00000000 0.00000000 1.24358871 0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 0.00000000 0.00000000 0.84061782 0.00000000
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1 2
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-0.19085602 -0.33057233 0.00000000 -0.00000000 -0.17543355 0.10128661
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0.00000000 -0.00000000 -0.19960387 -0.34572405 0.00000000 -0.00000000
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-0.17543355 0.10128661 0.00000000 -0.00000000 -0.19085602 -0.33057233
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2 1
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-0.19085602 0.33057233 0.00000000 0.00000000 -0.17543355 -0.10128661
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0.00000000 -0.00000000 -0.19960387 0.34572405 -0.00000000 -0.00000000
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-0.17543355 -0.10128661 -0.00000000 0.00000000 -0.19085602 0.33057233
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2 2
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0.84061782 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.24358871 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.84061782 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.000000000 0.666666667 )
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1 1
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0.84061782 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.84061782 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 1.24358871 0.00000000
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1 2
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-0.19085602 0.33057233 -0.17543355 -0.10128661 0.00000000 -0.00000000
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-0.17543355 -0.10128661 -0.19085602 0.33057233 -0.00000000 0.00000000
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0.00000000 -0.00000000 -0.00000000 0.00000000 -0.19960387 0.34572405
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2 1
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-0.19085602 -0.33057233 -0.17543355 0.10128661 0.00000000 0.00000000
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-0.17543355 0.10128661 -0.19085602 -0.33057233 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.19960387 -0.34572405
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2 2
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0.84061782 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
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0.00000000 -0.00000000 0.84061782 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 1.24358871 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.000000000 -0.666666667 )
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1 1
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0.84061782 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
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0.00000000 -0.00000000 0.84061782 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 1.24358871 0.00000000
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1 2
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-0.19085602 -0.33057233 -0.17543355 0.10128661 0.00000000 0.00000000
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-0.17543355 0.10128661 -0.19085602 -0.33057233 -0.00000000 -0.00000000
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0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.19960387 -0.34572405
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2 1
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-0.19085602 0.33057233 -0.17543355 -0.10128661 -0.00000000 0.00000000
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-0.17543355 -0.10128661 -0.19085602 0.33057233 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.19960387 0.34572405
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2 2
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0.84061782 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.84061782 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 1.24358871 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.666666667 0.000000000 0.000000000 )
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1 1
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1.24358871 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.84061782 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.84061782 0.00000000
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1 2
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-0.19960387 0.34572405 -0.00000000 -0.00000000 0.00000000 0.00000000
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-0.00000000 -0.00000000 -0.19085602 0.33057233 -0.17543355 -0.10128661
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0.00000000 0.00000000 -0.17543355 -0.10128661 -0.19085602 0.33057233
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2 1
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-0.19960387 -0.34572405 -0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.19085602 -0.33057233 -0.17543355 0.10128661
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-0.00000000 0.00000000 -0.17543355 0.10128661 -0.19085602 -0.33057233
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2 2
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1.24358871 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.84061782 0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 -0.00000000 -0.00000000 0.84061782 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.666666667 0.000000000 )
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**************************************************************************
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freq ( 1) = 20.096095 [THz] = 670.333583 [cm-1]
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( -0.468025 -0.251607 0.000000 -0.000000 0.225817 -0.408231 )
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( -0.018243 -0.687811 0.000000 -0.000000 0.163043 0.000000 )
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freq ( 2) = 20.096095 [THz] = 670.333583 [cm-1]
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( 0.405919 0.229948 0.000000 -0.000000 0.267438 -0.459163 )
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( 0.004323 0.162986 0.000000 0.000000 0.688053 0.000000 )
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freq ( 3) = 28.893063 [THz] = 963.768858 [cm-1]
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( -0.000000 0.000000 0.359735 -0.608762 -0.000000 0.000000 )
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( 0.000000 0.000000 0.707071 0.007158 -0.000000 0.000000 )
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freq ( 4) = 35.472866 [THz] = 1183.247445 [cm-1]
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( 0.429509 0.182989 0.000000 -0.000000 0.290982 -0.444260 )
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( -0.063715 -0.160824 -0.000000 -0.000000 -0.685621 0.000000 )
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freq ( 5) = 35.472866 [THz] = 1183.247445 [cm-1]
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( -0.528917 -0.047795 -0.000000 -0.000000 0.123283 -0.450293 )
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( 0.252532 0.637419 -0.000000 0.000000 -0.172986 0.000000 )
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freq ( 6) = 40.301040 [THz] = 1344.297997 [cm-1]
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( 0.000000 0.000000 0.480225 -0.519022 -0.000000 0.000000 )
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( 0.000000 -0.000000 -0.689599 -0.156377 0.000000 0.000000 )
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**************************************************************************
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