mirror of https://gitlab.com/QEF/q-e.git
201 lines
10 KiB
Plaintext
201 lines
10 KiB
Plaintext
Dynamical matrix file
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2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'Al ' 24590.765652728711
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2 'As ' 68285.402620549852
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1 1 0.0000000000 0.0000000000 0.0000000000
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2 2 0.2500000000 0.2500000000 0.2500000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.250000000 -0.250000000 )
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1 1
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0.23202835 0.00000000 -0.02547052 0.00000000 0.02547052 0.00000000
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-0.02547052 0.00000000 0.23202835 0.00000000 -0.02547052 0.00000000
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0.02547052 0.00000000 -0.02547052 0.00000000 0.23202835 0.00000000
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1 2
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-0.16508649 -0.05849060 -0.02947021 0.04600710 0.02947021 -0.04600710
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-0.02947021 0.04600710 -0.16508649 -0.05849060 -0.02947021 0.04600710
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0.02947021 -0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060
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2 1
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-0.16508649 0.05849060 -0.02947021 -0.04600710 0.02947021 0.04600710
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-0.02947021 -0.04600710 -0.16508649 0.05849060 -0.02947021 -0.04600710
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0.02947021 0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060
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2 2
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0.23114213 0.00000000 -0.02106429 0.00000000 0.02106429 0.00000000
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-0.02106429 0.00000000 0.23114213 0.00000000 -0.02106429 0.00000000
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0.02106429 0.00000000 -0.02106429 0.00000000 0.23114213 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 -0.250000000 0.250000000 )
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1 1
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0.23202835 -0.00000000 -0.02547052 -0.00000000 0.02547052 -0.00000000
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-0.02547052 -0.00000000 0.23202835 -0.00000000 -0.02547052 -0.00000000
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0.02547052 -0.00000000 -0.02547052 -0.00000000 0.23202835 -0.00000000
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1 2
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-0.16508649 0.05849060 -0.02947021 -0.04600710 0.02947021 0.04600710
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-0.02947021 -0.04600710 -0.16508649 0.05849060 -0.02947021 -0.04600710
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0.02947021 0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060
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2 1
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-0.16508649 -0.05849060 -0.02947021 0.04600710 0.02947021 -0.04600710
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-0.02947021 0.04600710 -0.16508649 -0.05849060 -0.02947021 0.04600710
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0.02947021 -0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060
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2 2
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0.23114213 -0.00000000 -0.02106429 -0.00000000 0.02106429 -0.00000000
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-0.02106429 -0.00000000 0.23114213 -0.00000000 -0.02106429 -0.00000000
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0.02106429 -0.00000000 -0.02106429 -0.00000000 0.23114213 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 -0.250000000 -0.250000000 )
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1 1
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0.23202835 0.00000000 -0.02547052 0.00000000 -0.02547052 0.00000000
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-0.02547052 0.00000000 0.23202835 0.00000000 0.02547052 0.00000000
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-0.02547052 0.00000000 0.02547052 0.00000000 0.23202835 0.00000000
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1 2
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-0.16508649 -0.05849060 -0.02947021 0.04600710 -0.02947021 0.04600710
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-0.02947021 0.04600710 -0.16508649 -0.05849060 0.02947021 -0.04600710
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-0.02947021 0.04600710 0.02947021 -0.04600710 -0.16508649 -0.05849060
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2 1
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-0.16508649 0.05849060 -0.02947021 -0.04600710 -0.02947021 -0.04600710
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-0.02947021 -0.04600710 -0.16508649 0.05849060 0.02947021 0.04600710
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-0.02947021 -0.04600710 0.02947021 0.04600710 -0.16508649 0.05849060
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2 2
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0.23114213 0.00000000 -0.02106429 0.00000000 -0.02106429 0.00000000
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-0.02106429 0.00000000 0.23114213 0.00000000 0.02106429 0.00000000
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-0.02106429 0.00000000 0.02106429 0.00000000 0.23114213 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.250000000 0.250000000 )
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1 1
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0.23202835 -0.00000000 -0.02547052 -0.00000000 -0.02547052 -0.00000000
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-0.02547052 -0.00000000 0.23202835 -0.00000000 0.02547052 -0.00000000
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-0.02547052 -0.00000000 0.02547052 -0.00000000 0.23202835 -0.00000000
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1 2
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-0.16508649 0.05849060 -0.02947021 -0.04600710 -0.02947021 -0.04600710
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-0.02947021 -0.04600710 -0.16508649 0.05849060 0.02947021 0.04600710
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-0.02947021 -0.04600710 0.02947021 0.04600710 -0.16508649 0.05849060
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2 1
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-0.16508649 -0.05849060 -0.02947021 0.04600710 -0.02947021 0.04600710
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-0.02947021 0.04600710 -0.16508649 -0.05849060 0.02947021 -0.04600710
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-0.02947021 0.04600710 0.02947021 -0.04600710 -0.16508649 -0.05849060
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2 2
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0.23114213 -0.00000000 -0.02106429 -0.00000000 -0.02106429 -0.00000000
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-0.02106429 -0.00000000 0.23114213 -0.00000000 0.02106429 -0.00000000
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-0.02106429 -0.00000000 0.02106429 -0.00000000 0.23114213 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 -0.250000000 0.250000000 )
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1 1
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0.23202835 0.00000000 0.02547052 0.00000000 -0.02547052 0.00000000
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0.02547052 0.00000000 0.23202835 0.00000000 -0.02547052 0.00000000
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-0.02547052 0.00000000 -0.02547052 0.00000000 0.23202835 0.00000000
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1 2
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-0.16508649 -0.05849060 0.02947021 -0.04600710 -0.02947021 0.04600710
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0.02947021 -0.04600710 -0.16508649 -0.05849060 -0.02947021 0.04600710
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-0.02947021 0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060
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2 1
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-0.16508649 0.05849060 0.02947021 0.04600710 -0.02947021 -0.04600710
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0.02947021 0.04600710 -0.16508649 0.05849060 -0.02947021 -0.04600710
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-0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060
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2 2
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0.23114213 0.00000000 0.02106429 0.00000000 -0.02106429 0.00000000
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0.02106429 0.00000000 0.23114213 0.00000000 -0.02106429 0.00000000
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-0.02106429 0.00000000 -0.02106429 0.00000000 0.23114213 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.250000000 -0.250000000 )
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1 1
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0.23202835 -0.00000000 0.02547052 -0.00000000 -0.02547052 -0.00000000
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0.02547052 -0.00000000 0.23202835 -0.00000000 -0.02547052 -0.00000000
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-0.02547052 -0.00000000 -0.02547052 -0.00000000 0.23202835 -0.00000000
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1 2
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-0.16508649 0.05849060 0.02947021 0.04600710 -0.02947021 -0.04600710
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0.02947021 0.04600710 -0.16508649 0.05849060 -0.02947021 -0.04600710
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-0.02947021 -0.04600710 -0.02947021 -0.04600710 -0.16508649 0.05849060
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2 1
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-0.16508649 -0.05849060 0.02947021 -0.04600710 -0.02947021 0.04600710
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0.02947021 -0.04600710 -0.16508649 -0.05849060 -0.02947021 0.04600710
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-0.02947021 0.04600710 -0.02947021 0.04600710 -0.16508649 -0.05849060
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2 2
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0.23114213 -0.00000000 0.02106429 -0.00000000 -0.02106429 -0.00000000
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0.02106429 -0.00000000 0.23114213 -0.00000000 -0.02106429 -0.00000000
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-0.02106429 -0.00000000 -0.02106429 -0.00000000 0.23114213 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.250000000 0.250000000 )
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1 1
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0.23202835 0.00000000 0.02547052 0.00000000 0.02547052 0.00000000
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0.02547052 0.00000000 0.23202835 0.00000000 0.02547052 0.00000000
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0.02547052 0.00000000 0.02547052 0.00000000 0.23202835 0.00000000
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1 2
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-0.05849060 0.16508649 -0.04600710 -0.02947021 -0.04600710 -0.02947021
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-0.04600710 -0.02947021 -0.05849060 0.16508649 -0.04600710 -0.02947021
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-0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.05849060 0.16508649
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2 1
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-0.05849060 -0.16508649 -0.04600710 0.02947021 -0.04600710 0.02947021
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-0.04600710 0.02947021 -0.05849060 -0.16508649 -0.04600710 0.02947021
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-0.04600710 0.02947021 -0.04600710 0.02947021 -0.05849060 -0.16508649
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2 2
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0.23114213 0.00000000 0.02106429 0.00000000 0.02106429 0.00000000
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0.02106429 0.00000000 0.23114213 0.00000000 0.02106429 0.00000000
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0.02106429 0.00000000 0.02106429 0.00000000 0.23114213 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 -0.250000000 -0.250000000 )
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1 1
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0.23202835 -0.00000000 0.02547052 -0.00000000 0.02547052 -0.00000000
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0.02547052 -0.00000000 0.23202835 -0.00000000 0.02547052 -0.00000000
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0.02547052 -0.00000000 0.02547052 -0.00000000 0.23202835 -0.00000000
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1 2
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-0.05849060 -0.16508649 -0.04600710 0.02947021 -0.04600710 0.02947021
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-0.04600710 0.02947021 -0.05849060 -0.16508649 -0.04600710 0.02947021
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-0.04600710 0.02947021 -0.04600710 0.02947021 -0.05849060 -0.16508649
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2 1
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-0.05849060 0.16508649 -0.04600710 -0.02947021 -0.04600710 -0.02947021
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-0.04600710 -0.02947021 -0.05849060 0.16508649 -0.04600710 -0.02947021
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-0.04600710 -0.02947021 -0.04600710 -0.02947021 -0.05849060 0.16508649
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2 2
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0.23114213 -0.00000000 0.02106429 -0.00000000 0.02106429 -0.00000000
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0.02106429 -0.00000000 0.23114213 -0.00000000 0.02106429 -0.00000000
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0.02106429 -0.00000000 0.02106429 -0.00000000 0.23114213 -0.00000000
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Diagonalizing the dynamical matrix
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q = ( -0.250000000 0.250000000 -0.250000000 )
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**************************************************************************
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freq ( 1) = 1.761214 [THz] = 58.747782 [cm-1]
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( 0.562180 0.092295 0.283575 0.074419 -0.278605 -0.017876 )
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( 0.580178 0.057419 0.294479 0.057419 -0.285698 0.000000 )
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freq ( 2) = 1.761214 [THz] = 58.747782 [cm-1]
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( 0.011125 -0.030824 -0.485547 -0.062693 -0.496672 -0.031868 )
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( 0.009342 -0.032209 -0.499975 -0.032209 -0.509317 0.000000 )
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freq ( 3) = 4.534095 [THz] = 151.241127 [cm-1]
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( -0.204577 -0.290070 0.204577 0.290070 -0.204577 -0.290070 )
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( -0.455347 0.000000 0.455347 -0.000000 -0.455347 0.000000 )
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freq ( 4) = 11.004844 [THz] = 367.082097 [cm-1]
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( -0.660796 0.090853 -0.660796 0.090853 0.000000 0.000000 )
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( 0.230009 -0.046795 0.230009 -0.046795 0.000000 0.000000 )
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freq ( 5) = 11.004844 [THz] = 367.082097 [cm-1]
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( 0.384310 0.024659 -0.384310 -0.024659 -0.768619 -0.049318 )
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( -0.135516 -0.000000 0.135516 -0.000000 0.271032 0.000000 )
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freq ( 6) = 12.136604 [THz] = 404.833529 [cm-1]
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( -0.320371 -0.454254 0.320371 0.454254 -0.320371 -0.454254 )
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( 0.156042 0.000000 -0.156042 0.000000 0.156042 -0.000000 )
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**************************************************************************
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