mirror of https://gitlab.com/QEF/q-e.git
98 lines
5.1 KiB
Plaintext
98 lines
5.1 KiB
Plaintext
Dynamical matrix file
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phonons of AlAs at Gamma
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2 2 2 10.5750000 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 = ( 0.000000000 0.000000000 0.000000000 )
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1 1
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0.18713984 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.18713984 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18713984 0.00000000
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1 2
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-0.18708414 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.18708414 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18708414 0.00000000
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2 1
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-0.18708414 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.18708414 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 -0.18708414 0.00000000
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2 2
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0.18683555 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.18683555 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.18683555 0.00000000
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Dielectric Tensor:
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8.811591229130 0.000000000000 0.000000000000
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0.000000000000 8.811591229130 0.000000000000
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0.000000000000 0.000000000000 8.811591229130
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Effective Charges E-U: Z_{alpha}{s,beta}
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atom # 1
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2.141758532033 -0.000000000000 0.000000000000
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-0.000000000000 2.141758532033 -0.000000000000
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0.000000000000 -0.000000000000 2.141758532033
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atom # 2
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-2.143322179196 -0.000000000000 -0.000000000000
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0.000000000000 -2.143322179196 0.000000000000
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-0.000000000000 -0.000000000000 -2.143322179196
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Raman tensor (A^2)
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atom # 1 pol. 1
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-0.145527778197E-14 -0.183624055212E-14 0.110479203343E-14
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-0.183624055212E-14 -0.218672630066E-14 -0.517164711954E+01
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0.761925540300E-17 -0.517164711954E+01 0.739067774091E-15
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atom # 1 pol. 2
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-0.739067774091E-15 0.373343514747E-15 -0.517164711954E+01
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0.761925540300E-17 0.108955352263E-14 -0.358105003941E-15
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-0.517164711954E+01 -0.723829263285E-15 -0.739067774091E-15
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atom # 1 pol. 3
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0.110479203343E-14 -0.517164711954E+01 0.256768907081E-14
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-0.517164711954E+01 -0.723829263285E-15 -0.761925540300E-17
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0.110479203343E-14 -0.373343514747E-15 0.373343514747E-15
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atom # 2 pol. 1
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-0.115812682126E-14 -0.670494475464E-15 0.670494475464E-15
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-0.103621873481E-14 -0.609540432240E-16 0.522713595387E+01
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-0.792402561912E-15 0.522713595387E+01 0.140194299415E-14
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atom # 2 pol. 2
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0.426678302568E-15 -0.609540432240E-16 0.522713595387E+01
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-0.115812682126E-14 -0.670494475464E-15 0.670494475464E-15
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0.522713595387E+01 -0.426678302568E-15 0.426678302568E-15
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atom # 2 pol. 3
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-0.609540432240E-15 0.522713595387E+01 -0.134098895093E-14
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0.522713595387E+01 -0.134098895093E-14 0.134098895093E-14
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0.121908086448E-15 0.609540432240E-15 -0.609540432240E-15
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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) = -0.149954 [THz] = -5.001935 [cm-1]
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( 0.554352 0.000000 0.291204 0.000000 -0.328038 0.000000 )
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( 0.554668 0.000000 0.291370 0.000000 -0.328226 0.000000 )
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freq ( 2) = -0.149954 [THz] = -5.001935 [cm-1]
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( -0.225027 0.000000 0.642586 0.000000 0.190159 0.000000 )
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( -0.225156 0.000000 0.642953 0.000000 0.190267 0.000000 )
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freq ( 3) = -0.149954 [THz] = -5.001935 [cm-1]
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( 0.376526 0.000000 -0.044698 0.000000 0.596611 0.000000 )
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( 0.376741 0.000000 -0.044724 0.000000 0.596952 0.000000 )
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freq ( 4) = 10.583040 [THz] = 353.012218 [cm-1]
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( 0.908235 0.000000 0.245821 0.000000 0.000000 0.000000 )
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( -0.326885 0.000000 -0.088474 0.000000 0.000000 0.000000 )
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freq ( 5) = 10.583040 [THz] = 353.012218 [cm-1]
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( -0.231025 0.000000 0.853569 0.000000 0.321505 0.000000 )
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( 0.083149 0.000000 -0.307210 0.000000 -0.115714 0.000000 )
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freq ( 6) = 10.583040 [THz] = 353.012218 [cm-1]
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( 0.083996 0.000000 -0.310339 0.000000 0.884281 0.000000 )
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( -0.030231 0.000000 0.111695 0.000000 -0.318263 0.000000 )
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**************************************************************************
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