mirror of https://gitlab.com/QEF/q-e.git
159 lines
8.1 KiB
Plaintext
159 lines
8.1 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 = ( 0.250000000 0.433012702 0.000000000 )
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1 1
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0.97223149 0.00000000 0.11479490 0.07609494 0.00000000 0.00000000
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0.11479490 -0.07609494 1.10478522 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28919766 0.00000000
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1 2
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0.22947170 -0.34025916 0.15699639 0.06796923 0.00000000 0.00000000
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0.10797470 0.06796923 -0.22947170 -0.26177506 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.11251311
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2 1
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0.22947170 0.34025916 0.10797470 -0.06796923 0.00000000 0.00000000
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0.15699639 -0.06796923 -0.22947170 0.26177506 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11251311
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2 2
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1.11709445 0.00000000 0.11121346 0.02219542 0.00000000 0.00000000
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0.11121346 -0.02219542 1.24551268 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12777487 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.433012702 0.000000000 )
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1 1
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0.97223149 0.00000000 -0.11479490 -0.07609494 0.00000000 0.00000000
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-0.11479490 0.07609494 1.10478522 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28919766 0.00000000
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1 2
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0.22947170 -0.34025916 -0.15699639 -0.06796923 0.00000000 0.00000000
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-0.10797470 -0.06796923 -0.22947170 -0.26177506 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.11251311
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2 1
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0.22947170 0.34025916 -0.10797470 0.06796923 0.00000000 0.00000000
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-0.15699639 0.06796923 -0.22947170 0.26177506 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11251311
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2 2
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1.11709445 0.00000000 -0.11121346 -0.02219542 0.00000000 0.00000000
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-0.11121346 0.02219542 1.24551268 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12777487 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 -0.433012702 0.000000000 )
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1 1
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0.97223149 0.00000000 0.11479490 -0.07609494 0.00000000 0.00000000
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0.11479490 0.07609494 1.10478522 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28919766 0.00000000
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1 2
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0.22947170 0.34025916 0.15699639 -0.06796923 0.00000000 0.00000000
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0.10797470 -0.06796923 -0.22947170 0.26177506 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11251311
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2 1
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0.22947170 -0.34025916 0.10797470 0.06796923 0.00000000 0.00000000
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0.15699639 0.06796923 -0.22947170 -0.26177506 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.11251311
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2 2
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1.11709445 0.00000000 0.11121346 -0.02219542 0.00000000 0.00000000
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0.11121346 0.02219542 1.24551268 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12777487 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.000000000 0.000000000 )
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1 1
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1.17106208 0.00000000 0.00000000 -0.07609494 0.00000000 0.00000000
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0.00000000 0.07609494 0.90595462 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28919766 0.00000000
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1 2
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-0.22253300 -0.00000000 -0.00000000 -0.24046025 0.00000000 0.00000000
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-0.00000000 -0.28948194 -0.37950121 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.11251311 0.00000000
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2 1
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-0.22253300 -0.00000000 -0.00000000 0.28948194 0.00000000 0.00000000
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-0.00000000 0.24046025 -0.37950121 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.11251311 0.00000000
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2 2
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1.30972180 0.00000000 0.00000000 -0.02219542 0.00000000 0.00000000
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0.00000000 0.02219542 1.05288533 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12777487 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 0.000000000 0.000000000 )
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1 1
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1.17106208 0.00000000 0.00000000 0.07609494 0.00000000 0.00000000
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0.00000000 -0.07609494 0.90595462 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28919766 0.00000000
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1 2
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-0.22253300 -0.00000000 -0.00000000 0.24046025 0.00000000 0.00000000
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-0.00000000 0.28948194 -0.37950121 -0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.11251311 -0.00000000
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2 1
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-0.22253300 0.00000000 -0.00000000 -0.28948194 0.00000000 0.00000000
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-0.00000000 -0.24046025 -0.37950121 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.11251311 0.00000000
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2 2
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1.30972180 0.00000000 0.00000000 0.02219542 0.00000000 0.00000000
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0.00000000 -0.02219542 1.05288533 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12777487 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 -0.433012702 0.000000000 )
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1 1
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0.97223149 0.00000000 -0.11479490 0.07609494 0.00000000 0.00000000
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-0.11479490 -0.07609494 1.10478522 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28919766 0.00000000
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1 2
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0.22947170 0.34025916 -0.15699639 0.06796923 0.00000000 0.00000000
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-0.10797470 0.06796923 -0.22947170 0.26177506 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11251311
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2 1
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0.22947170 -0.34025916 -0.10797470 -0.06796923 0.00000000 0.00000000
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-0.15699639 -0.06796923 -0.22947170 -0.26177506 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.11251311
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2 2
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1.11709445 0.00000000 -0.11121346 0.02219542 0.00000000 0.00000000
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-0.11121346 -0.02219542 1.24551268 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12777487 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.250000000 0.433012702 0.000000000 )
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**************************************************************************
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freq ( 1) = 7.885603 [THz] = 263.035394 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.000000 -0.435466 )
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( 0.000000 0.000000 0.000000 0.000000 -0.900205 0.000000 )
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freq ( 2) = 19.074108 [THz] = 636.243745 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.000000 -0.936840 )
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( 0.000000 0.000000 0.000000 0.000000 0.349757 0.000000 )
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freq ( 3) = 22.066814 [THz] = 736.069671 [cm-1]
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( 0.591238 -0.152849 -0.224667 0.332295 0.000000 0.000000 )
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( -0.327817 -0.475045 0.000000 0.364758 0.000000 0.000000 )
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freq ( 4) = 29.121501 [THz] = 971.388711 [cm-1]
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( 0.327677 0.211618 0.400676 -0.275495 0.000000 0.000000 )
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( -0.358730 -0.275105 -0.000000 -0.637995 0.000000 0.000000 )
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freq ( 5) = 37.592979 [THz] = 1253.966813 [cm-1]
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( -0.559466 -0.086148 0.076185 -0.567305 0.000000 0.000000 )
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( -0.247890 -0.439993 0.000000 0.311279 0.000000 0.000000 )
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freq ( 6) = 39.195715 [THz] = 1307.428330 [cm-1]
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( 0.322520 0.416614 0.592928 -0.211899 0.000000 0.000000 )
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( -0.041850 0.283537 0.000000 0.493765 0.000000 0.000000 )
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**************************************************************************
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