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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0.23202843 0.00000000 -0.02547048 0.00000000 0.02547048 0.00000000
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-0.02547048 0.00000000 0.23202843 0.00000000 -0.02547048 0.00000000
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0.02547048 0.00000000 -0.02547048 0.00000000 0.23202843 0.00000000
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1 2
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-0.16508645 -0.05849062 -0.02947019 0.04600710 0.02947019 -0.04600710
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-0.02947019 0.04600710 -0.16508645 -0.05849062 -0.02947019 0.04600710
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0.02947019 -0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062
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2 1
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-0.16508645 0.05849062 -0.02947019 -0.04600710 0.02947019 0.04600710
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-0.02947019 -0.04600710 -0.16508645 0.05849062 -0.02947019 -0.04600710
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0.02947019 0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062
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2 2
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0.23114209 0.00000000 -0.02106432 0.00000000 0.02106432 0.00000000
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-0.02106432 0.00000000 0.23114209 0.00000000 -0.02106432 0.00000000
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0.02106432 0.00000000 -0.02106432 0.00000000 0.23114209 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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0.23202843 -0.00000000 -0.02547048 -0.00000000 0.02547048 -0.00000000
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-0.02547048 -0.00000000 0.23202843 -0.00000000 -0.02547048 -0.00000000
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0.02547048 -0.00000000 -0.02547048 -0.00000000 0.23202843 -0.00000000
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1 2
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-0.16508645 0.05849062 -0.02947019 -0.04600710 0.02947019 0.04600710
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-0.02947019 -0.04600710 -0.16508645 0.05849062 -0.02947019 -0.04600710
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0.02947019 0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062
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2 1
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-0.16508645 -0.05849062 -0.02947019 0.04600710 0.02947019 -0.04600710
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-0.02947019 0.04600710 -0.16508645 -0.05849062 -0.02947019 0.04600710
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0.02947019 -0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062
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2 2
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0.23114209 -0.00000000 -0.02106432 -0.00000000 0.02106432 -0.00000000
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-0.02106432 -0.00000000 0.23114209 -0.00000000 -0.02106432 -0.00000000
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0.02106432 -0.00000000 -0.02106432 -0.00000000 0.23114209 -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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0.23202843 0.00000000 0.02547048 0.00000000 0.02547048 0.00000000
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0.02547048 0.00000000 0.23202843 0.00000000 0.02547048 0.00000000
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0.02547048 0.00000000 0.02547048 0.00000000 0.23202843 0.00000000
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1 2
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-0.05849062 0.16508645 -0.04600710 -0.02947019 -0.04600710 -0.02947019
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-0.04600710 -0.02947019 -0.05849062 0.16508645 -0.04600710 -0.02947019
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-0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.05849062 0.16508645
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2 1
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-0.05849062 -0.16508645 -0.04600710 0.02947019 -0.04600710 0.02947019
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-0.04600710 0.02947019 -0.05849062 -0.16508645 -0.04600710 0.02947019
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-0.04600710 0.02947019 -0.04600710 0.02947019 -0.05849062 -0.16508645
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2 2
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0.23114209 0.00000000 0.02106432 0.00000000 0.02106432 0.00000000
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0.02106432 0.00000000 0.23114209 0.00000000 0.02106432 0.00000000
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0.02106432 0.00000000 0.02106432 0.00000000 0.23114209 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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0.23202843 -0.00000000 0.02547048 -0.00000000 0.02547048 -0.00000000
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0.02547048 -0.00000000 0.23202843 -0.00000000 0.02547048 -0.00000000
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0.02547048 -0.00000000 0.02547048 -0.00000000 0.23202843 -0.00000000
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1 2
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-0.05849062 -0.16508645 -0.04600710 0.02947019 -0.04600710 0.02947019
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-0.04600710 0.02947019 -0.05849062 -0.16508645 -0.04600710 0.02947019
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-0.04600710 0.02947019 -0.04600710 0.02947019 -0.05849062 -0.16508645
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2 1
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-0.05849062 0.16508645 -0.04600710 -0.02947019 -0.04600710 -0.02947019
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-0.04600710 -0.02947019 -0.05849062 0.16508645 -0.04600710 -0.02947019
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-0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.05849062 0.16508645
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2 2
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0.23114209 -0.00000000 0.02106432 -0.00000000 0.02106432 -0.00000000
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0.02106432 -0.00000000 0.23114209 -0.00000000 0.02106432 -0.00000000
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0.02106432 -0.00000000 0.02106432 -0.00000000 0.23114209 -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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0.23202843 0.00000000 -0.02547048 0.00000000 -0.02547048 0.00000000
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-0.02547048 0.00000000 0.23202843 0.00000000 0.02547048 0.00000000
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-0.02547048 0.00000000 0.02547048 0.00000000 0.23202843 0.00000000
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1 2
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-0.16508645 -0.05849062 -0.02947019 0.04600710 -0.02947019 0.04600710
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-0.02947019 0.04600710 -0.16508645 -0.05849062 0.02947019 -0.04600710
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-0.02947019 0.04600710 0.02947019 -0.04600710 -0.16508645 -0.05849062
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2 1
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-0.16508645 0.05849062 -0.02947019 -0.04600710 -0.02947019 -0.04600710
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-0.02947019 -0.04600710 -0.16508645 0.05849062 0.02947019 0.04600710
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-0.02947019 -0.04600710 0.02947019 0.04600710 -0.16508645 0.05849062
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2 2
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0.23114209 0.00000000 -0.02106432 0.00000000 -0.02106432 0.00000000
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-0.02106432 0.00000000 0.23114209 0.00000000 0.02106432 0.00000000
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-0.02106432 0.00000000 0.02106432 0.00000000 0.23114209 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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0.23202843 -0.00000000 -0.02547048 -0.00000000 -0.02547048 -0.00000000
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-0.02547048 -0.00000000 0.23202843 -0.00000000 0.02547048 -0.00000000
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-0.02547048 -0.00000000 0.02547048 -0.00000000 0.23202843 -0.00000000
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1 2
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-0.16508645 0.05849062 -0.02947019 -0.04600710 -0.02947019 -0.04600710
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-0.02947019 -0.04600710 -0.16508645 0.05849062 0.02947019 0.04600710
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-0.02947019 -0.04600710 0.02947019 0.04600710 -0.16508645 0.05849062
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2 1
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-0.16508645 -0.05849062 -0.02947019 0.04600710 -0.02947019 0.04600710
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-0.02947019 0.04600710 -0.16508645 -0.05849062 0.02947019 -0.04600710
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-0.02947019 0.04600710 0.02947019 -0.04600710 -0.16508645 -0.05849062
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2 2
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0.23114209 -0.00000000 -0.02106432 -0.00000000 -0.02106432 -0.00000000
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-0.02106432 -0.00000000 0.23114209 -0.00000000 0.02106432 -0.00000000
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-0.02106432 -0.00000000 0.02106432 -0.00000000 0.23114209 -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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0.23202843 0.00000000 0.02547048 0.00000000 -0.02547048 0.00000000
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0.02547048 0.00000000 0.23202843 0.00000000 -0.02547048 0.00000000
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-0.02547048 0.00000000 -0.02547048 0.00000000 0.23202843 0.00000000
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1 2
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-0.16508645 -0.05849062 0.02947019 -0.04600710 -0.02947019 0.04600710
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0.02947019 -0.04600710 -0.16508645 -0.05849062 -0.02947019 0.04600710
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-0.02947019 0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062
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2 1
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-0.16508645 0.05849062 0.02947019 0.04600710 -0.02947019 -0.04600710
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0.02947019 0.04600710 -0.16508645 0.05849062 -0.02947019 -0.04600710
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-0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062
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2 2
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0.23114209 0.00000000 0.02106432 0.00000000 -0.02106432 0.00000000
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0.02106432 0.00000000 0.23114209 0.00000000 -0.02106432 0.00000000
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-0.02106432 0.00000000 -0.02106432 0.00000000 0.23114209 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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0.23202843 -0.00000000 0.02547048 -0.00000000 -0.02547048 -0.00000000
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0.02547048 -0.00000000 0.23202843 -0.00000000 -0.02547048 -0.00000000
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-0.02547048 -0.00000000 -0.02547048 -0.00000000 0.23202843 -0.00000000
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1 2
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-0.16508645 0.05849062 0.02947019 0.04600710 -0.02947019 -0.04600710
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0.02947019 0.04600710 -0.16508645 0.05849062 -0.02947019 -0.04600710
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-0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062
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2 1
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-0.16508645 -0.05849062 0.02947019 -0.04600710 -0.02947019 0.04600710
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0.02947019 -0.04600710 -0.16508645 -0.05849062 -0.02947019 0.04600710
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-0.02947019 0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062
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2 2
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0.23114209 -0.00000000 0.02106432 -0.00000000 -0.02106432 -0.00000000
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0.02106432 -0.00000000 0.23114209 -0.00000000 -0.02106432 -0.00000000
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-0.02106432 -0.00000000 -0.02106432 -0.00000000 0.23114209 -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) = 1.761219 [THz] = 58.747948 [cm-1]
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( -0.179057 -0.449941 0.067311 -0.434134 0.246367 0.015808 )
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( -0.212347 -0.447772 0.040294 -0.447772 0.252640 0.000000 )
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freq ( 2) = 1.761219 [THz] = 58.747948 [cm-1]
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( -0.229902 0.195640 0.283524 0.228583 0.513426 0.032943 )
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( -0.221970 0.214863 0.304529 0.214863 0.526499 0.000000 )
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freq ( 3) = 4.534095 [THz] = 151.241131 [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) = 11.004845 [THz] = 367.082131 [cm-1]
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( 0.300777 0.119844 -0.454718 0.071368 -0.755494 -0.048475 )
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( -0.108326 -0.035309 0.158078 -0.035309 0.266404 0.000000 )
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freq ( 5) = 11.004845 [THz] = 367.082131 [cm-1]
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( 0.481863 -0.506150 0.340426 -0.515225 -0.141437 -0.009075 )
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( -0.157814 0.188605 -0.107940 0.188605 0.049874 0.000000 )
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freq ( 6) = 12.136604 [THz] = 404.833528 [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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