mirror of https://gitlab.com/QEF/q-e.git
284 lines
15 KiB
Plaintext
284 lines
15 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 = ( 0.666666667 0.000000000 0.666666667 )
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1 1
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0.94271608 0.00000000 0.00000000 0.07596929 0.10409811 0.00000000
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-0.00000000 -0.07596929 1.13926540 0.00000000 -0.00000000 -0.07596929
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0.10409811 0.00000000 0.00000000 0.07596929 0.94271608 0.00000000
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1 2
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0.09923790 0.17188508 -0.06971685 0.04025104 -0.07770839 -0.13459488
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-0.06971685 0.04025104 0.11738172 0.20331110 -0.06971685 0.04025104
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-0.07770839 -0.13459488 -0.06971685 0.04025104 0.09923790 0.17188508
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2 1
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0.09923790 -0.17188508 -0.06971685 -0.04025104 -0.07770839 0.13459488
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-0.06971685 -0.04025104 0.11738172 -0.20331110 -0.06971685 -0.04025104
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-0.07770839 0.13459488 -0.06971685 -0.04025104 0.09923790 -0.17188508
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2 2
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0.94271608 0.00000000 0.00000000 -0.07596929 0.10409811 0.00000000
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0.00000000 0.07596929 1.13926540 0.00000000 0.00000000 0.07596929
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0.10409811 0.00000000 0.00000000 -0.07596929 0.94271608 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.666666667 0.000000000 -0.666666667 )
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1 1
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0.94271608 0.00000000 0.00000000 -0.07596929 -0.10409811 0.00000000
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0.00000000 0.07596929 1.13926540 0.00000000 0.00000000 -0.07596929
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-0.10409811 0.00000000 0.00000000 0.07596929 0.94271608 0.00000000
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1 2
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-0.19847580 0.00000000 0.00000000 0.08050209 -0.15541677 0.00000000
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0.00000000 0.08050209 -0.23476343 0.00000000 -0.00000000 -0.08050209
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-0.15541677 0.00000000 0.00000000 -0.08050209 -0.19847580 0.00000000
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2 1
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-0.19847580 -0.00000000 0.00000000 -0.08050209 -0.15541677 -0.00000000
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0.00000000 -0.08050209 -0.23476343 -0.00000000 -0.00000000 0.08050209
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-0.15541677 -0.00000000 -0.00000000 0.08050209 -0.19847580 -0.00000000
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2 2
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0.94271608 0.00000000 0.00000000 0.07596929 -0.10409811 0.00000000
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0.00000000 -0.07596929 1.13926540 0.00000000 0.00000000 0.07596929
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-0.10409811 0.00000000 -0.00000000 -0.07596929 0.94271608 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.666666667 0.000000000 -0.666666667 )
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1 1
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0.94271608 0.00000000 -0.00000000 -0.07596929 0.10409811 0.00000000
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0.00000000 0.07596929 1.13926540 0.00000000 0.00000000 0.07596929
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0.10409811 0.00000000 -0.00000000 -0.07596929 0.94271608 0.00000000
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1 2
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0.09923790 -0.17188508 -0.06971685 -0.04025104 -0.07770839 0.13459488
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-0.06971685 -0.04025104 0.11738172 -0.20331110 -0.06971685 -0.04025104
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-0.07770839 0.13459488 -0.06971685 -0.04025104 0.09923790 -0.17188508
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2 1
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0.09923790 0.17188508 -0.06971685 0.04025104 -0.07770839 -0.13459488
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-0.06971685 0.04025104 0.11738172 0.20331110 -0.06971685 0.04025104
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-0.07770839 -0.13459488 -0.06971685 0.04025104 0.09923790 0.17188508
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2 2
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0.94271608 0.00000000 0.00000000 0.07596929 0.10409811 0.00000000
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-0.00000000 -0.07596929 1.13926540 0.00000000 -0.00000000 -0.07596929
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0.10409811 0.00000000 0.00000000 0.07596929 0.94271608 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.666666667 0.000000000 0.666666667 )
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1 1
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0.94271608 0.00000000 0.00000000 0.07596929 -0.10409811 0.00000000
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0.00000000 -0.07596929 1.13926540 0.00000000 0.00000000 0.07596929
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-0.10409811 0.00000000 -0.00000000 -0.07596929 0.94271608 0.00000000
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1 2
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-0.19847580 -0.00000000 0.00000000 -0.08050209 -0.15541677 -0.00000000
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0.00000000 -0.08050209 -0.23476343 -0.00000000 -0.00000000 0.08050209
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-0.15541677 -0.00000000 -0.00000000 0.08050209 -0.19847580 -0.00000000
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2 1
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-0.19847580 0.00000000 0.00000000 0.08050209 -0.15541677 0.00000000
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0.00000000 0.08050209 -0.23476343 0.00000000 -0.00000000 -0.08050209
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-0.15541677 0.00000000 0.00000000 -0.08050209 -0.19847580 0.00000000
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2 2
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0.94271608 0.00000000 0.00000000 -0.07596929 -0.10409811 0.00000000
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0.00000000 0.07596929 1.13926540 0.00000000 0.00000000 -0.07596929
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-0.10409811 0.00000000 0.00000000 0.07596929 0.94271608 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.666666667 0.666666667 )
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1 1
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1.13926540 0.00000000 -0.00000000 -0.07596929 0.00000000 0.07596929
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0.00000000 0.07596929 0.94271608 0.00000000 -0.10409811 0.00000000
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-0.00000000 -0.07596929 -0.10409811 0.00000000 0.94271608 0.00000000
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1 2
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-0.23476343 0.00000000 -0.00000000 -0.08050209 0.00000000 0.08050209
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0.00000000 -0.08050209 -0.19847580 -0.00000000 -0.15541677 0.00000000
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-0.00000000 0.08050209 -0.15541677 0.00000000 -0.19847580 -0.00000000
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2 1
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-0.23476343 0.00000000 0.00000000 0.08050209 0.00000000 -0.08050209
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-0.00000000 0.08050209 -0.19847580 0.00000000 -0.15541677 0.00000000
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0.00000000 -0.08050209 -0.15541677 0.00000000 -0.19847580 0.00000000
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2 2
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1.13926540 0.00000000 0.00000000 0.07596929 0.00000000 -0.07596929
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0.00000000 -0.07596929 0.94271608 0.00000000 -0.10409811 0.00000000
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0.00000000 0.07596929 -0.10409811 0.00000000 0.94271608 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.666666667 0.666666667 0.000000000 )
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1 1
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0.94271608 0.00000000 -0.10409811 0.00000000 0.00000000 0.07596929
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-0.10409811 0.00000000 0.94271608 0.00000000 -0.00000000 -0.07596929
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0.00000000 -0.07596929 0.00000000 0.07596929 1.13926540 0.00000000
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1 2
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-0.19847580 -0.00000000 -0.15541677 0.00000000 0.00000000 -0.08050209
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-0.15541677 0.00000000 -0.19847580 -0.00000000 0.00000000 0.08050209
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-0.00000000 -0.08050209 -0.00000000 0.08050209 -0.23476343 0.00000000
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2 1
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-0.19847580 0.00000000 -0.15541677 0.00000000 -0.00000000 0.08050209
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-0.15541677 0.00000000 -0.19847580 -0.00000000 0.00000000 -0.08050209
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-0.00000000 0.08050209 -0.00000000 -0.08050209 -0.23476343 -0.00000000
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2 2
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0.94271608 0.00000000 -0.10409811 0.00000000 0.00000000 -0.07596929
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-0.10409811 0.00000000 0.94271608 0.00000000 0.00000000 0.07596929
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0.00000000 0.07596929 0.00000000 -0.07596929 1.13926540 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.666666667 -0.666666667 0.000000000 )
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1 1
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0.94271608 0.00000000 0.10409811 0.00000000 0.00000000 -0.07596929
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0.10409811 0.00000000 0.94271608 0.00000000 0.00000000 -0.07596929
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0.00000000 0.07596929 0.00000000 0.07596929 1.13926540 0.00000000
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1 2
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0.09923790 -0.17188508 -0.07770839 0.13459488 -0.06971685 -0.04025104
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-0.07770839 0.13459488 0.09923790 -0.17188508 -0.06971685 -0.04025104
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-0.06971685 -0.04025104 -0.06971685 -0.04025104 0.11738172 -0.20331110
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2 1
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0.09923790 0.17188508 -0.07770839 -0.13459488 -0.06971685 0.04025104
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-0.07770839 -0.13459488 0.09923790 0.17188508 -0.06971685 0.04025104
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-0.06971685 0.04025104 -0.06971685 0.04025104 0.11738172 0.20331110
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2 2
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0.94271608 0.00000000 0.10409811 0.00000000 0.00000000 0.07596929
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0.10409811 0.00000000 0.94271608 0.00000000 0.00000000 0.07596929
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-0.00000000 -0.07596929 -0.00000000 -0.07596929 1.13926540 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.666666667 0.666666667 0.000000000 )
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1 1
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0.94271608 0.00000000 0.10409811 0.00000000 0.00000000 0.07596929
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0.10409811 0.00000000 0.94271608 0.00000000 0.00000000 0.07596929
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-0.00000000 -0.07596929 -0.00000000 -0.07596929 1.13926540 0.00000000
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1 2
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0.09923790 0.17188508 -0.07770839 -0.13459488 -0.06971685 0.04025104
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-0.07770839 -0.13459488 0.09923790 0.17188508 -0.06971685 0.04025104
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-0.06971685 0.04025104 -0.06971685 0.04025104 0.11738172 0.20331110
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2 1
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0.09923790 -0.17188508 -0.07770839 0.13459488 -0.06971685 -0.04025104
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-0.07770839 0.13459488 0.09923790 -0.17188508 -0.06971685 -0.04025104
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-0.06971685 -0.04025104 -0.06971685 -0.04025104 0.11738172 -0.20331110
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2 2
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0.94271608 0.00000000 0.10409811 0.00000000 -0.00000000 -0.07596929
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0.10409811 0.00000000 0.94271608 0.00000000 -0.00000000 -0.07596929
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0.00000000 0.07596929 0.00000000 0.07596929 1.13926540 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.666666667 -0.666666667 0.000000000 )
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1 1
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0.94271608 0.00000000 -0.10409811 0.00000000 0.00000000 -0.07596929
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-0.10409811 0.00000000 0.94271608 0.00000000 0.00000000 0.07596929
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0.00000000 0.07596929 0.00000000 -0.07596929 1.13926540 0.00000000
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1 2
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-0.19847580 0.00000000 -0.15541677 0.00000000 -0.00000000 0.08050209
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-0.15541677 0.00000000 -0.19847580 -0.00000000 0.00000000 -0.08050209
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-0.00000000 0.08050209 -0.00000000 -0.08050209 -0.23476343 -0.00000000
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2 1
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-0.19847580 -0.00000000 -0.15541677 0.00000000 0.00000000 -0.08050209
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-0.15541677 0.00000000 -0.19847580 -0.00000000 0.00000000 0.08050209
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0.00000000 -0.08050209 0.00000000 0.08050209 -0.23476343 0.00000000
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2 2
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0.94271608 0.00000000 -0.10409811 0.00000000 0.00000000 0.07596929
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-0.10409811 0.00000000 0.94271608 0.00000000 -0.00000000 -0.07596929
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0.00000000 -0.07596929 0.00000000 0.07596929 1.13926540 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.666666667 0.666666667 )
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1 1
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1.13926540 0.00000000 0.00000000 -0.07596929 0.00000000 -0.07596929
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0.00000000 0.07596929 0.94271608 0.00000000 0.10409811 0.00000000
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0.00000000 0.07596929 0.10409811 0.00000000 0.94271608 0.00000000
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1 2
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0.11738172 0.20331110 -0.06971685 0.04025104 -0.06971685 0.04025104
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-0.06971685 0.04025104 0.09923790 0.17188508 -0.07770839 -0.13459488
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-0.06971685 0.04025104 -0.07770839 -0.13459488 0.09923790 0.17188508
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2 1
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0.11738172 -0.20331110 -0.06971685 -0.04025104 -0.06971685 -0.04025104
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-0.06971685 -0.04025104 0.09923790 -0.17188508 -0.07770839 0.13459488
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-0.06971685 -0.04025104 -0.07770839 0.13459488 0.09923790 -0.17188508
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2 2
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1.13926540 0.00000000 0.00000000 0.07596929 0.00000000 0.07596929
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0.00000000 -0.07596929 0.94271608 0.00000000 0.10409811 0.00000000
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0.00000000 -0.07596929 0.10409811 0.00000000 0.94271608 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.666666667 -0.666666667 )
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1 1
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1.13926540 0.00000000 0.00000000 0.07596929 -0.00000000 -0.07596929
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-0.00000000 -0.07596929 0.94271608 0.00000000 -0.10409811 0.00000000
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0.00000000 0.07596929 -0.10409811 0.00000000 0.94271608 0.00000000
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1 2
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-0.23476343 0.00000000 0.00000000 0.08050209 -0.00000000 -0.08050209
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-0.00000000 0.08050209 -0.19847580 0.00000000 -0.15541677 0.00000000
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0.00000000 -0.08050209 -0.15541677 0.00000000 -0.19847580 0.00000000
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2 1
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-0.23476343 0.00000000 0.00000000 -0.08050209 -0.00000000 0.08050209
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0.00000000 -0.08050209 -0.19847580 -0.00000000 -0.15541677 0.00000000
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0.00000000 0.08050209 -0.15541677 0.00000000 -0.19847580 -0.00000000
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2 2
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1.13926540 0.00000000 -0.00000000 -0.07596929 0.00000000 0.07596929
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0.00000000 0.07596929 0.94271608 0.00000000 -0.10409811 0.00000000
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0.00000000 -0.07596929 -0.10409811 0.00000000 0.94271608 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.666666667 -0.666666667 )
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1 1
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1.13926540 0.00000000 0.00000000 0.07596929 0.00000000 0.07596929
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0.00000000 -0.07596929 0.94271608 0.00000000 0.10409811 0.00000000
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0.00000000 -0.07596929 0.10409811 0.00000000 0.94271608 0.00000000
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1 2
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0.11738172 -0.20331110 -0.06971685 -0.04025104 -0.06971685 -0.04025104
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-0.06971685 -0.04025104 0.09923790 -0.17188508 -0.07770839 0.13459488
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-0.06971685 -0.04025104 -0.07770839 0.13459488 0.09923790 -0.17188508
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2 1
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0.11738172 0.20331110 -0.06971685 0.04025104 -0.06971685 0.04025104
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-0.06971685 0.04025104 0.09923790 0.17188508 -0.07770839 -0.13459488
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-0.06971685 0.04025104 -0.07770839 -0.13459488 0.09923790 0.17188508
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2 2
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1.13926540 0.00000000 0.00000000 -0.07596929 0.00000000 -0.07596929
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0.00000000 0.07596929 0.94271608 0.00000000 0.10409811 0.00000000
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0.00000000 0.07596929 0.10409811 0.00000000 0.94271608 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.666666667 -0.000000000 0.666666667 )
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**************************************************************************
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freq ( 1) = 21.891336 [THz] = 730.216362 [cm-1]
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( 0.250000 0.433013 -0.000000 0.000000 -0.250000 -0.433013 )
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( -0.500000 -0.000000 -0.000000 0.000000 0.500000 0.000000 )
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freq ( 2) = 29.835685 [THz] = 995.211338 [cm-1]
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( 0.226501 0.392311 -0.259199 0.149649 0.226501 0.392311 )
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( -0.453002 -0.000000 -0.000000 0.299298 -0.453002 0.000000 )
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freq ( 3) = 29.900329 [THz] = 997.367630 [cm-1]
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( -0.008630 -0.014947 -0.612007 0.353343 -0.008630 -0.014947 )
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( -0.017260 0.000000 0.000000 -0.706685 -0.017260 0.000000 )
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freq ( 4) = 32.828911 [THz] = 1095.054593 [cm-1]
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( -0.249851 -0.432755 0.021139 -0.012204 -0.249851 -0.432755 )
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( -0.499702 0.000000 -0.000000 0.024409 -0.499702 0.000000 )
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freq ( 5) = 34.336458 [THz] = 1145.340945 [cm-1]
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( -0.250000 -0.433013 0.000000 0.000000 0.250000 0.433013 )
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( -0.500000 -0.000000 -0.000000 0.000000 0.500000 0.000000 )
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freq ( 6) = 38.218601 [THz] = 1274.835316 [cm-1]
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( -0.105818 -0.183282 -0.554811 0.320321 -0.105818 -0.183282 )
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( 0.211635 0.000000 -0.000000 0.640641 0.211635 0.000000 )
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**************************************************************************
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