mirror of https://gitlab.com/QEF/q-e.git
96 lines
4.9 KiB
Plaintext
96 lines
4.9 KiB
Plaintext
Dynamical matrix file
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Phonon dispersions for BN
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2 2 4 4.7419000 0.0000000 4.3000000 0.0000000 0.0000000 0.0000000
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1 'B ' 9852.71225744987
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2 'N ' 12766.3625240438
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1 1 0.0000000000 0.2886751350 0.0000000000
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2 2 0.0000000000 -0.2886751350 0.0000000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.577350269 0.000000000 )
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1 1
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0.79181243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.34501175 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29999892 0.00000000
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1 2
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0.58055732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.04197100 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.07926125 0.00000000
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2 1
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0.58055732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.04197100 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.07926125 0.00000000
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2 2
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0.92802983 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 1.40817457 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12479882 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.288675135 0.000000000 )
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1 1
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1.20671192 0.00000000 0.23954233 0.00000000 0.00000000 0.00000000
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0.23954233 0.00000000 0.93011226 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29999892 0.00000000
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1 2
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-0.11366108 -0.00000000 0.26956267 0.00000000 0.00000000 0.00000000
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0.26956267 0.00000000 -0.42492524 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.07926125 -0.00000000
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2 1
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-0.11366108 0.00000000 0.26956267 -0.00000000 0.00000000 0.00000000
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0.26956267 -0.00000000 -0.42492524 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.07926125 0.00000000
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2 2
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1.28813838 0.00000000 0.20790877 0.00000000 0.00000000 0.00000000
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0.20790877 0.00000000 1.04806601 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12479882 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 0.288675135 0.000000000 )
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1 1
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1.20671192 0.00000000 -0.23954233 0.00000000 0.00000000 0.00000000
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-0.23954233 0.00000000 0.93011226 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29999892 0.00000000
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1 2
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-0.11366108 -0.00000000 -0.26956267 -0.00000000 0.00000000 0.00000000
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-0.26956267 -0.00000000 -0.42492524 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.07926125 -0.00000000
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2 1
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-0.11366108 0.00000000 -0.26956267 0.00000000 0.00000000 0.00000000
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-0.26956267 0.00000000 -0.42492524 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.07926125 0.00000000
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2 2
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1.28813838 0.00000000 -0.20790877 0.00000000 0.00000000 0.00000000
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-0.20790877 0.00000000 1.04806601 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12479882 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 -0.577350269 0.000000000 )
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**************************************************************************
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freq ( 1) = 9.063819 [THz] = 302.336454 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.331981 0.000000 )
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( -0.000000 0.000000 0.000000 0.000000 -0.943286 0.000000 )
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freq ( 2) = 16.324556 [THz] = 544.528565 [cm-1]
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( -0.726445 0.000000 -0.000000 0.000000 0.000000 0.000000 )
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( 0.687225 0.000000 -0.000000 0.000000 0.000000 0.000000 )
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freq ( 3) = 18.793443 [THz] = 626.881773 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.965035 0.000000 )
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( -0.000000 0.000000 0.000000 0.000000 0.262121 0.000000 )
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freq ( 4) = 34.469572 [THz] = 1149.781161 [cm-1]
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( 0.000000 0.000000 -0.157367 0.000000 0.000000 0.000000 )
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( 0.000000 0.000000 -0.987540 0.000000 0.000000 0.000000 )
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freq ( 5) = 37.283614 [THz] = 1243.647502 [cm-1]
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( 0.774855 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
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( 0.632139 0.000000 0.000000 0.000000 0.000000 0.000000 )
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freq ( 6) = 38.511632 [THz] = 1284.609773 [cm-1]
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( -0.000000 0.000000 -0.992522 0.000000 -0.000000 0.000000 )
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( -0.000000 0.000000 0.122064 0.000000 0.000000 0.000000 )
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**************************************************************************
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