mirror of https://gitlab.com/QEF/q-e.git
172 lines
10 KiB
Plaintext
172 lines
10 KiB
Plaintext
Dynamical matrix file
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phonons of LiCoO2 at Gamma
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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 0.000000000 )
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1 1
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0.43860481 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.43860481 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.56151139 0.00000000
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1 2
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-0.21597311 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.21597311 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557221 0.00000000
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1 3
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-0.21597311 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.21597311 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557221 0.00000000
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1 4
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-0.00897333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808063 0.00000000
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2 1
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-0.21597311 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.21597311 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557221 0.00000000
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2 2
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0.24992224 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.24992224 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.31672621 0.00000000
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2 3
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-0.02437219 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.02437219 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.07869848 0.00000000
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2 4
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-0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
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3 1
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-0.21597311 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.21597311 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557221 0.00000000
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3 2
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-0.02437219 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.02437219 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.07869848 0.00000000
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3 3
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0.24992224 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.24992224 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.31672621 0.00000000
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3 4
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-0.00944881 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
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4 1
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-0.00897333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808063 0.00000000
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4 2
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-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
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4 3
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-0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
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4 4
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0.02719180 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.02719180 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.07777846 0.00000000
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Dielectric Tensor:
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7.169294430175 0.000000000000 0.000000000000
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0.000000000000 7.169294430177 0.000000000000
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0.000000000000 0.000000000000 3.999523096474
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Effective Charges E-U: Z_{alpha}{s,beta}
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atom # 1
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2.298308400550 0.000000000000 0.000000000000
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-0.000000000000 2.298308400546 -0.000000000000
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-0.000000000000 -0.000000000000 0.334263947375
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atom # 2
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-2.034884520440 -0.000000000000 0.000000000000
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-0.000000000000 -2.034884520443 -0.000000000000
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0.000000000000 -0.000000000000 -1.279877811239
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atom # 3
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-2.034884520440 0.000000000000 0.000000000000
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0.000000000000 -2.034884520443 -0.000000000000
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0.000000000000 -0.000000000000 -1.279877811239
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atom # 4
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1.130600963145 0.000000000000 0.000000000000
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0.000000000000 1.130600963145 -0.000000000000
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0.000000000000 -0.000000000000 1.676112822402
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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) = -0.577388 [THz] = -19.259592 [cm-1]
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( -0.224893 0.000000 0.444785 0.000000 -0.000000 0.000000 )
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( -0.224473 0.000000 0.443954 0.000000 -0.000000 0.000000 )
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( -0.224473 0.000000 0.443954 0.000000 -0.000000 0.000000 )
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( -0.228580 0.000000 0.452077 0.000000 -0.000000 0.000000 )
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freq ( 2) = -0.577388 [THz] = -19.259592 [cm-1]
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( 0.444785 0.000000 0.224893 0.000000 -0.000000 0.000000 )
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( 0.443954 0.000000 0.224473 0.000000 -0.000000 0.000000 )
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( 0.443954 0.000000 0.224473 0.000000 -0.000000 0.000000 )
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( 0.452077 0.000000 0.228580 0.000000 -0.000000 0.000000 )
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freq ( 3) = 1.352183 [THz] = 45.103985 [cm-1]
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( 0.000000 0.000000 -0.000000 0.000000 -0.501106 0.000000 )
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( 0.000000 0.000000 -0.000000 0.000000 -0.491024 0.000000 )
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( 0.000000 0.000000 -0.000000 0.000000 -0.491024 0.000000 )
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( 0.000000 0.000000 -0.000000 0.000000 -0.516414 0.000000 )
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freq ( 4) = 7.056457 [THz] = 235.378060 [cm-1]
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( -0.086792 0.000000 0.000090 0.000000 -0.000000 0.000000 )
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( -0.059098 0.000000 0.000061 0.000000 -0.000000 0.000000 )
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( -0.059098 0.000000 0.000061 0.000000 -0.000000 0.000000 )
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( 0.992714 0.000000 -0.001031 0.000000 -0.000000 0.000000 )
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freq ( 5) = 7.056457 [THz] = 235.378060 [cm-1]
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( 0.000090 0.000000 0.086792 0.000000 -0.000000 0.000000 )
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( 0.000061 0.000000 0.059098 0.000000 -0.000000 0.000000 )
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( 0.000061 0.000000 0.059098 0.000000 -0.000000 0.000000 )
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( -0.001031 0.000000 -0.992714 0.000000 0.000000 0.000000 )
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freq ( 6) = 11.573951 [THz] = 386.065461 [cm-1]
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( -0.000000 0.000000 -0.000000 0.000000 -0.024001 0.000000 )
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( -0.000000 0.000000 0.000000 0.000000 -0.175765 0.000000 )
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( -0.000000 0.000000 0.000000 0.000000 -0.175765 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.968317 0.000000 )
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freq ( 7) = 14.268294 [THz] = 475.939072 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
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( 0.707107 0.000000 0.000155 0.000000 -0.000000 0.000000 )
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( -0.707107 0.000000 -0.000155 0.000000 0.000000 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
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freq ( 8) = 14.268294 [THz] = 475.939072 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
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( -0.000155 0.000000 0.707107 0.000000 -0.000000 0.000000 )
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( 0.000155 0.000000 -0.707107 0.000000 0.000000 0.000000 )
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( -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
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freq ( 9) = 15.901180 [THz] = 530.406277 [cm-1]
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( -0.348648 0.000000 0.000127 0.000000 0.000000 0.000000 )
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( 0.660465 0.000000 -0.000240 0.000000 0.000000 0.000000 )
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( 0.660465 0.000000 -0.000240 0.000000 -0.000000 0.000000 )
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( -0.077563 0.000000 0.000028 0.000000 0.000000 0.000000 )
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freq ( 10) = 15.901180 [THz] = 530.406277 [cm-1]
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( 0.000127 0.000000 0.348648 0.000000 -0.000000 0.000000 )
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( -0.000240 0.000000 -0.660465 0.000000 0.000000 0.000000 )
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( -0.000240 0.000000 -0.660465 0.000000 0.000000 0.000000 )
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( 0.000028 0.000000 0.077563 0.000000 0.000000 0.000000 )
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freq ( 11) = 16.944165 [THz] = 565.196497 [cm-1]
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( -0.000000 0.000000 -0.000000 0.000000 -0.363965 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.589116 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.589116 0.000000 )
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( -0.000000 0.000000 -0.000000 0.000000 0.416429 0.000000 )
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freq ( 12) = 17.131502 [THz] = 571.445410 [cm-1]
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( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
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( -0.000000 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.707107 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
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**************************************************************************
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