mirror of https://gitlab.com/QEF/q-e.git
81 lines
4.1 KiB
Plaintext
81 lines
4.1 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 = ( 0.000000000 0.000000000 0.000000000 )
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1 1
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0.81360662 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.81360662 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.81360662 0.00000000
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1 2
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-0.81358559 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.81358559 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.81358559 0.00000000
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2 1
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-0.81358559 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.81358559 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.81358559 0.00000000
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2 2
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0.81360662 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.81360662 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.81360662 0.00000000
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Dielectric Tensor:
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5.987347331127 -0.000000000000 0.000000000000
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-0.000000000000 5.987347331127 -0.000000000000
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0.000000000000 -0.000000000000 5.987347331127
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Effective Charges E-U: Z_{alpha}{s,beta}
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atom # 1
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-0.053354341147 -0.000000000000 -0.000000000000
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-0.000000000000 -0.053354341147 -0.000000000000
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-0.000000000000 0.000000000000 -0.053354341147
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atom # 2
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-0.053354341147 -0.000000000000 0.000000000000
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-0.000000000000 -0.053354341147 0.000000000000
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0.000000000000 0.000000000000 -0.053354341147
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Effective Charges U-E: Z_{s,alpha}{beta}
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atom # 1
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-0.533532092119E-01 -0.444089209850E-15 0.000000000000E+00
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0.444089209850E-15 -0.533532092119E-01 0.133226762955E-14
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-0.444089209850E-15 0.133226762955E-14 -0.533532092119E-01
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atom # 2
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-0.533532092119E-01 0.000000000000E+00 0.532907051820E-14
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0.000000000000E+00 -0.533532092119E-01 0.888178419700E-15
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0.444089209850E-14 0.888178419700E-15 -0.533532092119E-01
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 0.144189 [THz] = 4.809642 [cm-1]
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( 0.318750 0.000000 -0.364215 0.000000 -0.515506 0.000000 )
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( 0.318750 0.000000 -0.364215 0.000000 -0.515506 0.000000 )
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freq ( 2) = 0.144189 [THz] = 4.809642 [cm-1]
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( 0.293036 0.000000 -0.426109 0.000000 0.482246 0.000000 )
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( 0.293036 0.000000 -0.426109 0.000000 0.482246 0.000000 )
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freq ( 3) = 0.144189 [THz] = 4.809642 [cm-1]
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( 0.559042 0.000000 0.431020 0.000000 0.041145 0.000000 )
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( 0.559042 0.000000 0.431020 0.000000 0.041145 0.000000 )
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freq ( 4) = 40.109182 [THz] = 1337.898303 [cm-1]
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( 0.244835 0.000000 -0.243025 0.000000 0.617248 0.000000 )
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( -0.244835 0.000000 0.243025 0.000000 -0.617248 0.000000 )
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freq ( 5) = 40.109182 [THz] = 1337.898303 [cm-1]
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( -0.498141 0.000000 -0.501852 0.000000 0.000000 0.000000 )
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( 0.498141 0.000000 0.501852 0.000000 0.000000 0.000000 )
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freq ( 6) = 40.109182 [THz] = 1337.898303 [cm-1]
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( -0.438076 0.000000 0.434838 0.000000 0.344971 0.000000 )
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( 0.438076 0.000000 -0.434838 0.000000 -0.344971 0.000000 )
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**************************************************************************
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