mirror of https://gitlab.com/QEF/q-e.git
216 lines
12 KiB
Plaintext
216 lines
12 KiB
Plaintext
Dynamical matrix file
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phonons of LiCoO2 at finite q
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3 4 5 9.3705000 0.0000000 0.0000000 0.8387400 0.0000000 0.0000000
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1 'Co ' 53714.3203417642
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2 'O ' 14582.1964298742
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3 'Li ' 6325.42304039797
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1 1 0.0000000000 0.0000000000 0.0000000000
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2 2 0.0000000000 -0.0000000000 0.7382650345
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3 2 0.0000000000 -0.0000000000 2.0958909245
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4 3 0.0000000000 -0.0000000000 1.4170779795
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.000000000 0.250000000 )
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1 1
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0.42177655 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.42177655 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.71017217 0.00000000
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1 2
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-0.01883460 0.21385576 0.00000000 -0.00000000 -0.00000000 0.00000000
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-0.00000000 -0.00000000 -0.01883460 0.21385576 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.02018162 0.26925421
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1 3
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0.21149140 0.03688386 -0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21149140 0.03688386 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.26536762 0.04985131
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1 4
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0.00369668 0.00481117 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00369668 0.00481117 0.00000000 0.00000000
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-0.00000000 -0.00000000 0.00000000 0.00000000 0.02019131 0.02627866
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2 1
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-0.01883460 -0.21385576 -0.00000000 0.00000000 -0.00000000 -0.00000000
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-0.00000000 0.00000000 -0.01883460 -0.21385576 -0.00000000 -0.00000000
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-0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.02018162 -0.26925421
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2 2
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0.24853818 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.24853818 0.00000000 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 0.36272160 0.00000000
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2 3
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0.00201008 0.02078799 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00201008 0.02078799 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00647655 0.02159397
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2 4
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0.00048560 0.01088761 0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 -0.00668093 0.05801524
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3 1
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0.21149140 -0.03688386 -0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21149140 -0.03688386 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 0.26536762 -0.04985131
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3 2
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0.00201008 -0.02078799 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00201008 -0.02078799 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 0.00647655 -0.02159397
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3 3
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0.24853818 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
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-0.00000000 -0.00000000 0.24853818 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.36272160 -0.00000000
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3 4
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0.00048560 -0.01088761 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 -0.00000000
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-0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00668093 -0.05801524
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4 1
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0.00369668 -0.00481117 0.00000000 -0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00369668 -0.00481117 0.00000000 -0.00000000
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-0.00000000 0.00000000 0.00000000 -0.00000000 0.02019131 -0.02627866
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4 2
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0.00048560 -0.01088761 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00668093 -0.05801524
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4 3
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0.00048560 0.01088761 -0.00000000 -0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.00668093 0.05801524
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4 4
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0.02668713 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.02668713 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.15979842 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.000000000 -0.250000000 )
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1 1
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0.42177655 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.42177655 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.71017217 0.00000000
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1 2
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-0.01883460 -0.21385576 0.00000000 0.00000000 -0.00000000 0.00000000
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-0.00000000 -0.00000000 -0.01883460 -0.21385576 -0.00000000 -0.00000000
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0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.02018162 -0.26925421
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1 3
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0.21149140 -0.03688386 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21149140 -0.03688386 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 0.26536762 -0.04985131
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1 4
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0.00369668 -0.00481117 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00369668 -0.00481117 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 0.02019131 -0.02627866
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2 1
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-0.01883460 0.21385576 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 -0.01883460 0.21385576 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.02018162 0.26925421
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2 2
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0.24853818 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 0.24853818 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 0.36272160 -0.00000000
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2 3
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0.00201008 -0.02078799 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00201008 -0.02078799 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 0.00647655 -0.02159397
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2 4
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0.00048560 -0.01088761 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 -0.00668093 -0.05801524
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3 1
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0.21149140 0.03688386 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21149140 0.03688386 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.26536762 0.04985131
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3 2
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0.00201008 0.02078799 0.00000000 -0.00000000 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00201008 0.02078799 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00647655 0.02159397
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3 3
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0.24853818 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 0.24853818 0.00000000 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 0.00000000 0.36272160 0.00000000
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3 4
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0.00048560 0.01088761 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.00668093 0.05801524
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4 1
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0.00369668 0.00481117 -0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00369668 0.00481117 0.00000000 0.00000000
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0.00000000 -0.00000000 0.00000000 0.00000000 0.02019131 0.02627866
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4 2
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0.00048560 0.01088761 0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 0.00000000
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0.00000000 -0.00000000 0.00000000 0.00000000 -0.00668093 0.05801524
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4 3
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0.00048560 -0.01088761 0.00000000 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00668093 -0.05801524
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4 4
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0.02668713 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.02668713 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.15979842 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.250000000 )
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**************************************************************************
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freq ( 1) = 0.578929 [THz] = 19.310990 [cm-1]
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( -0.375315 -0.375549 -0.063123 -0.056059 -0.000000 -0.000000 )
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( 0.314956 -0.406383 0.046147 -0.067481 0.000000 -0.000000 )
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( 0.408807 0.311802 0.067836 0.045624 0.000000 0.000000 )
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( 0.402477 -0.052595 0.063385 -0.012154 0.000000 0.000000 )
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freq ( 2) = 0.578929 [THz] = 19.310990 [cm-1]
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( 0.042222 0.073105 -0.292417 -0.443160 -0.000000 -0.000000 )
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( -0.065074 0.049484 0.390024 -0.335001 0.000000 -0.000000 )
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( -0.049986 -0.064689 0.338008 0.387421 0.000000 0.000000 )
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( -0.063983 -0.008456 0.404851 0.029150 0.000000 0.000000 )
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freq ( 3) = 5.148727 [THz] = 171.743042 [cm-1]
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( -0.000000 -0.000000 -0.000000 -0.000000 0.307421 0.400103 )
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( 0.000000 -0.000000 -0.000000 -0.000000 -0.338896 0.389624 )
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( 0.000000 0.000000 0.000000 0.000000 -0.338896 -0.389624 )
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( -0.000000 0.000000 0.000000 -0.000000 -0.460537 0.000000 )
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freq ( 4) = 6.804171 [THz] = 226.962705 [cm-1]
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( 0.065499 0.014768 0.000729 0.000166 0.000000 0.000000 )
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( -0.044874 0.038427 -0.000501 0.000426 -0.000000 0.000000 )
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( -0.045952 0.037132 -0.000512 0.000412 -0.000000 -0.000000 )
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( 0.764286 -0.635810 0.008524 -0.007056 -0.000000 0.000000 )
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freq ( 5) = 6.804171 [THz] = 226.962705 [cm-1]
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( 0.000429 0.000612 -0.038411 -0.055071 0.000000 0.000000 )
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( -0.000657 -0.000019 0.059049 0.001881 -0.000000 -0.000000 )
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( -0.000656 -0.000038 0.058972 0.003564 -0.000000 0.000000 )
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( 0.011055 0.000483 -0.993120 -0.045824 0.000000 0.000000 )
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freq ( 6) = 14.170527 [THz] = 472.677900 [cm-1]
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( 0.004725 0.010382 0.000015 0.000032 0.000000 0.000000 )
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( -0.330200 -0.618329 -0.001049 -0.001875 -0.000000 -0.000000 )
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( -0.568807 0.409660 -0.001719 0.001290 -0.000000 0.000000 )
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( -0.127511 -0.029597 -0.000393 -0.000083 0.000000 0.000000 )
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freq ( 7) = 14.170527 [THz] = 472.677900 [cm-1]
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( -0.000021 -0.000028 0.006916 0.009071 -0.000000 -0.000000 )
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( 0.001376 0.001650 -0.459469 -0.529387 0.000000 0.000000 )
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( 0.001452 -0.001584 -0.463431 0.525923 0.000000 -0.000000 )
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( 0.000401 0.000009 -0.130900 -0.000491 -0.000000 0.000000 )
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freq ( 8) = 14.746859 [THz] = 491.902252 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.085395 -0.111140 )
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( -0.000000 -0.000000 0.000000 0.000000 0.210768 0.301687 )
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( -0.000000 0.000000 0.000000 -0.000000 0.210768 -0.301687 )
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( 0.000000 -0.000000 0.000000 -0.000000 -0.842306 0.000000 )
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freq ( 9) = 15.879150 [THz] = 529.671418 [cm-1]
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( -0.245557 0.238752 -0.000456 0.000444 -0.000000 0.000000 )
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( 0.483007 0.454421 0.000897 0.000844 -0.000000 0.000000 )
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( -0.365358 0.553450 -0.000679 0.001028 0.000000 -0.000000 )
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( -0.006465 -0.055381 -0.000012 -0.000103 -0.000000 0.000000 )
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freq ( 10) = 15.879150 [THz] = 529.671418 [cm-1]
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( -0.000393 -0.000501 0.211325 0.269523 -0.000000 -0.000000 )
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( -0.000935 0.000803 0.503145 -0.432017 -0.000000 -0.000000 )
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( -0.000950 -0.000784 0.511520 0.422067 -0.000000 0.000000 )
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( 0.000104 -0.000001 -0.055754 0.000547 0.000000 0.000000 )
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freq ( 11) = 18.062467 [THz] = 602.499037 [cm-1]
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( 0.000000 -0.000000 -0.000000 -0.000000 -0.110459 -0.143761 )
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( 0.000000 -0.000000 -0.000000 0.000000 -0.512381 -0.171902 )
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( 0.000000 -0.000000 -0.000000 -0.000000 -0.512381 0.171902 )
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( 0.000000 0.000000 -0.000000 0.000000 -0.618840 0.000000 )
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freq ( 12) = 19.614181 [THz] = 654.258645 [cm-1]
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( 0.000000 0.000000 -0.000000 -0.000000 -0.109802 -0.142906 )
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( 0.000000 -0.000000 -0.000000 0.000000 -0.213248 0.427601 )
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( 0.000000 0.000000 -0.000000 -0.000000 -0.213248 -0.427601 )
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( -0.000000 0.000000 0.000000 0.000000 0.714764 0.000000 )
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**************************************************************************
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