mirror of https://gitlab.com/QEF/q-e.git
82 lines
4.1 KiB
Plaintext
82 lines
4.1 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 = ( 0.000000000 0.000000000 0.000000000 )
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1 1
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0.21175593 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.21175593 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.21175593 0.00000000
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1 2
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-0.21172025 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.21172025 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.21172025 0.00000000
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2 1
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-0.21172025 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.21172025 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.21172025 0.00000000
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2 2
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0.21191700 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.21191700 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.21191700 0.00000000
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Dielectric Tensor:
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13.744216097853 -0.000000000000 0.000000000000
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0.000000000000 13.744216097853 0.000000000000
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0.000000000000 -0.000000000000 13.744216097853
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Effective Charges E-U: Z_{alpha}{s,beta}
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atom # 1
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1.882645103587 -0.000000000000 -0.000000000000
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-0.000000000000 1.882645103587 0.000000000000
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-0.000000000000 0.000000000000 1.882645103587
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atom # 2
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-3.233740772498 -0.000000000000 -0.000000000000
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-0.000000000000 -3.233740772498 -0.000000000000
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-0.000000000000 -0.000000000000 -3.233740772498
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Effective Charges U-E: Z_{s,alpha}{beta}
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atom # 1
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0.188283773088E+01 -0.111022302463E-15 0.111022302463E-15
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-0.111022302463E-15 0.188283773088E+01 0.111022302463E-15
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0.111022302463E-15 0.111022302463E-15 0.188283773088E+01
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atom # 2
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-0.323836750228E+01 -0.888178419700E-15 -0.266453525910E-14
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-0.888178419700E-15 -0.323836750228E+01 0.266453525910E-14
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-0.177635683940E-14 0.266453525910E-14 -0.323836750228E+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) = 0.164575 [THz] = 5.489636 [cm-1]
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( 0.582815 0.000000 -0.112436 0.000000 -0.384377 0.000000 )
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( 0.582744 0.000000 -0.112422 0.000000 -0.384330 0.000000 )
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freq ( 2) = 0.164575 [THz] = 5.489636 [cm-1]
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( -0.092213 0.000000 -0.698148 0.000000 0.064399 0.000000 )
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( -0.092202 0.000000 -0.698063 0.000000 0.064391 0.000000 )
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freq ( 3) = 0.164575 [THz] = 5.489636 [cm-1]
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( 0.389723 -0.000000 0.002953 0.000000 0.590058 -0.000000 )
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( 0.389676 -0.000000 0.002952 0.000000 0.589986 -0.000000 )
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freq ( 4) = 11.258806 [THz] = 375.553348 [cm-1]
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( -0.471426 0.000000 -0.789934 0.000000 0.197333 -0.000000 )
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( 0.169789 0.000000 0.284504 0.000000 -0.071072 0.000000 )
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freq ( 5) = 11.258806 [THz] = 375.553348 [cm-1]
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( -0.478737 0.000000 0.453366 0.000000 0.671154 0.000000 )
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( 0.172423 0.000000 -0.163285 0.000000 -0.241724 0.000000 )
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freq ( 6) = 11.258806 [THz] = 375.553348 [cm-1]
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( -0.658594 0.000000 0.235884 0.000000 -0.629118 0.000000 )
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( 0.237200 0.000000 -0.084956 0.000000 0.226584 0.000000 )
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**************************************************************************
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