mirror of https://gitlab.com/QEF/q-e.git
216 lines
13 KiB
Plaintext
216 lines
13 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 ' 53714.3203993056
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2 'O ' 14582.1964454954
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3 'Li ' 6325.42304717408
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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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0.42175998 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.42175998 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.71010853 0.00000000
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1 2
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-0.01883461 0.21385574 0.00000000 -0.00000000 -0.00000000 0.00000000
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0.00000000 -0.00000000 -0.01883461 0.21385574 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.02016326 0.26926852
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1 3
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0.21149137 0.03688385 0.00000000 0.00000000 -0.00000000 -0.00000000
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0.00000000 0.00000000 0.21149137 0.03688385 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.26537672 0.04987274
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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 0.02018993 0.02627685
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2 1
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-0.01883461 -0.21385574 0.00000000 0.00000000 0.00000000 -0.00000000
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0.00000000 -0.00000000 -0.01883461 -0.21385574 -0.00000000 -0.00000000
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-0.00000000 0.00000000 -0.00000000 -0.00000000 -0.02016326 -0.26926852
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2 2
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0.24853969 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 0.24853969 0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.36271219 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 0.00646996 0.02159005
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2 4
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0.00048561 0.01088762 -0.00000000 -0.00000000 -0.00000000 0.00000000
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0.00000000 -0.00000000 0.00048561 0.01088762 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.00665721 0.05804317
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3 1
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0.21149137 -0.03688385 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 -0.00000000 0.21149137 -0.03688385 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 0.26537672 -0.04987274
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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 0.00646996 -0.02159005
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3 3
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0.24853969 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 0.24853969 -0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 0.36271219 -0.00000000
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3 4
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0.00048561 -0.01088762 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 0.00048561 -0.01088762 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00665721 -0.05804317
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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 0.02018993 -0.02627685
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4 2
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0.00048561 -0.01088762 0.00000000 0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00048561 -0.01088762 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00665721 -0.05804317
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4 3
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0.00048561 0.01088762 -0.00000000 0.00000000 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00048561 0.01088762 0.00000000 0.00000000
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0.00000000 -0.00000000 0.00000000 0.00000000 -0.00665721 0.05804317
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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 0.15978992 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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0.42175998 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.42175998 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.71010853 0.00000000
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1 2
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-0.01883461 -0.21385574 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.01883461 -0.21385574 -0.00000000 -0.00000000
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0.00000000 0.00000000 -0.00000000 -0.00000000 -0.02016326 -0.26926852
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1 3
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0.21149137 -0.03688385 -0.00000000 0.00000000 0.00000000 -0.00000000
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-0.00000000 0.00000000 0.21149137 -0.03688385 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 0.26537672 -0.04987274
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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 0.02018993 -0.02627685
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2 1
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-0.01883461 0.21385574 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.01883461 0.21385574 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.02016326 0.26926852
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2 2
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0.24853969 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 -0.00000000 0.24853969 -0.00000000 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 0.36271219 -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 0.00646996 -0.02159005
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2 4
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0.00048561 -0.01088762 0.00000000 0.00000000 -0.00000000 -0.00000000
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0.00000000 0.00000000 0.00048561 -0.01088762 0.00000000 -0.00000000
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0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00665721 -0.05804317
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3 1
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0.21149137 0.03688385 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.21149137 0.03688385 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.26537672 0.04987274
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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 0.00646996 0.02159005
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3 3
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0.24853969 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 0.24853969 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.36271219 0.00000000
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3 4
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0.00048561 0.01088762 0.00000000 -0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00048561 0.01088762 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.00665721 0.05804317
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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 0.02018993 0.02627685
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4 2
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0.00048561 0.01088762 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00048561 0.01088762 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.00665721 0.05804317
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4 3
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0.00048561 -0.01088762 -0.00000000 -0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.00048561 -0.01088762 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000 -0.00000000 -0.00665721 -0.05804317
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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 0.15978992 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) = 0.577422 [THz] = 19.260711 [cm-1]
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( 0.387930 0.361690 -0.041838 0.077313 -0.000000 -0.000000 )
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( -0.300097 0.416801 -0.079375 -0.030754 0.000000 -0.000000 )
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( -0.419111 -0.296863 0.030139 -0.079611 0.000000 0.000000 )
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( -0.399930 0.066694 -0.027379 -0.061370 0.000000 0.000000 )
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freq ( 2) = 0.577422 [THz] = 19.260711 [cm-1]
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( -0.044295 -0.075932 -0.376135 0.373940 0.000000 0.000000 )
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( 0.067535 -0.051819 -0.405125 -0.315682 0.000000 -0.000000 )
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( 0.052340 0.067132 0.312537 -0.407556 -0.000000 0.000000 )
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( 0.066659 0.008515 -0.051486 -0.402171 -0.000000 0.000000 )
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freq ( 3) = 5.147091 [THz] = 171.688482 [cm-1]
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( -0.000000 -0.000000 -0.000000 -0.000000 -0.307416 -0.400097 )
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( 0.000000 -0.000000 0.000000 0.000000 0.338882 -0.389626 )
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( 0.000000 0.000000 0.000000 -0.000000 0.338882 0.389626 )
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( 0.000000 0.000000 -0.000000 0.000000 0.460563 0.000000 )
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freq ( 4) = 6.804164 [THz] = 226.962478 [cm-1]
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( 0.006440 0.066834 0.000105 -0.000426 0.000000 0.000000 )
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( -0.050524 -0.030620 0.000245 0.000298 0.000000 0.000000 )
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( -0.049633 -0.032045 0.000236 0.000305 -0.000000 -0.000000 )
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( 0.842840 0.527342 -0.004050 -0.005080 -0.000000 0.000000 )
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freq ( 5) = 6.804164 [THz] = 226.962478 [cm-1]
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( -0.000368 -0.000240 -0.040879 -0.053265 0.000000 0.000000 )
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( 0.000362 -0.000133 0.059073 -0.000807 -0.000000 -0.000000 )
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( 0.000366 -0.000123 0.059072 0.000874 -0.000000 0.000000 )
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( -0.006129 0.002155 -0.994217 -0.000566 0.000000 0.000000 )
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freq ( 6) = 14.170566 [THz] = 472.679202 [cm-1]
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( 0.009069 0.006919 0.000007 0.000008 -0.000000 -0.000000 )
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( -0.583143 -0.388988 -0.000437 -0.000458 0.000000 0.000000 )
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( -0.307800 0.629783 -0.000396 0.000494 0.000000 -0.000000 )
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( -0.126367 0.034153 -0.000118 0.000005 -0.000000 0.000000 )
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freq ( 7) = 14.170566 [THz] = 472.679202 [cm-1]
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( 0.000008 0.000007 -0.006956 -0.009041 0.000000 0.000000 )
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( -0.000511 -0.000374 0.461788 0.527370 -0.000000 -0.000000 )
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( -0.000302 0.000556 0.461121 -0.527953 -0.000000 0.000000 )
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( -0.000115 0.000026 0.130901 -0.000083 0.000000 0.000000 )
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freq ( 8) = 14.744553 [THz] = 491.825342 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.085383 -0.111125 )
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( 0.000000 0.000000 0.000000 0.000000 0.210832 0.301676 )
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( 0.000000 0.000000 0.000000 -0.000000 0.210832 -0.301676 )
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( -0.000000 -0.000000 0.000000 0.000000 -0.842285 0.000000 )
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freq ( 9) = 15.879138 [THz] = 529.671042 [cm-1]
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( 0.080827 0.332813 -0.000237 -0.000156 0.000000 0.000000 )
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( 0.636833 -0.185043 -0.000281 0.000472 -0.000000 -0.000000 )
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( 0.290975 0.595928 -0.000513 -0.000196 -0.000000 0.000000 )
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( -0.050982 -0.022578 0.000044 -0.000015 0.000000 0.000000 )
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freq ( 10) = 15.879138 [THz] = 529.671042 [cm-1]
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( -0.000025 0.000283 0.210340 0.270286 -0.000000 -0.000000 )
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( 0.000549 0.000025 0.504714 -0.430186 -0.000000 -0.000000 )
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( 0.000069 0.000545 0.509985 0.423924 -0.000000 0.000000 )
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( -0.000034 -0.000031 -0.055756 0.000344 0.000000 0.000000 )
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freq ( 11) = 18.063298 [THz] = 602.526772 [cm-1]
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( -0.000000 -0.000000 -0.000000 -0.000000 -0.110530 -0.143853 )
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( -0.000000 0.000000 -0.000000 0.000000 -0.512509 -0.171698 )
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( -0.000000 -0.000000 -0.000000 -0.000000 -0.512509 0.171698 )
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( 0.000000 -0.000000 -0.000000 -0.000000 -0.618707 0.000000 )
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freq ( 12) = 19.614524 [THz] = 654.270101 [cm-1]
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( -0.000000 -0.000000 -0.000000 -0.000000 -0.109751 -0.142839 )
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( -0.000000 -0.000000 -0.000000 0.000000 -0.213008 0.427645 )
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( -0.000000 0.000000 -0.000000 -0.000000 -0.213008 -0.427645 )
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( 0.000000 -0.000000 0.000000 -0.000000 0.714875 0.000000 )
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**************************************************************************
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