mirror of https://gitlab.com/QEF/q-e.git
150 lines
8.7 KiB
Plaintext
150 lines
8.7 KiB
Plaintext
Dynamical matrix file
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Normal modes for Wurtzite
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2 4 0 6.3305825 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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Basis vectors
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1.558208960 0.000000000 0.000000000
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0.000000000 0.866025400 -0.500000000
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0.000000000 0.000000000 1.000000000
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1 'Zn ' 59616.656433629818
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2 'O ' 14582.196429874228
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1 1 2.0109752870 0.4879332540 -0.0513605480
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2 1 1.2347174210 0.1994733870 0.4483222270
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3 2 1.0516790300 0.4882872220 -0.0518143330
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4 2 1.8302513690 0.1998302620 0.4488107140
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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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0.20954617 0.00000000 -0.00011744 0.00000000 -0.00019432 0.00000000
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-0.00011744 0.00000000 -0.02346054 0.00000000 0.01167176 0.00000000
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-0.00019432 0.00000000 0.01167176 0.00000000 0.01171656 0.00000000
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1 2
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-0.05879103 0.00000000 -0.00022912 0.00000000 -0.00019865 0.00000000
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-0.00029257 0.00000000 -0.00751131 0.00000000 -0.00007488 0.00000000
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0.00009355 0.00000000 -0.00007455 0.00000000 -0.00716459 0.00000000
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1 3
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-0.00433035 0.00000000 0.00023885 0.00000000 0.00032865 0.00000000
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-0.00006922 0.00000000 0.01642144 0.00000000 0.00012365 0.00000000
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0.00000500 0.00000000 0.00012267 0.00000000 0.01667772 0.00000000
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1 4
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-0.00748681 0.00000000 0.00015822 0.00000000 0.00009178 0.00000000
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0.00026809 0.00000000 -0.03016042 0.00000000 -0.00019665 0.00000000
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-0.00001849 0.00000000 -0.00019497 0.00000000 -0.03161112 0.00000000
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2 1
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-0.05879103 0.00000000 -0.00029257 0.00000000 0.00009355 0.00000000
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-0.00022912 0.00000000 -0.00751131 0.00000000 -0.00007455 0.00000000
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-0.00019865 0.00000000 -0.00007488 0.00000000 -0.00716459 0.00000000
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2 2
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0.22320954 0.00000000 0.00010086 0.00000000 0.00030548 0.00000000
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0.00010086 0.00000000 0.00918778 0.00000000 -0.00805501 0.00000000
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0.00030548 0.00000000 -0.00805501 0.00000000 -0.02814577 0.00000000
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2 3
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-0.00261849 0.00000000 0.00029091 0.00000000 -0.00000408 0.00000000
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0.00027118 0.00000000 -0.02903074 0.00000000 -0.00029733 0.00000000
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0.00016538 0.00000000 -0.00029669 0.00000000 -0.02984048 0.00000000
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2 4
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-0.01676715 0.00000000 0.00001978 0.00000000 -0.00025287 0.00000000
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0.00004762 0.00000000 0.01891672 0.00000000 0.00009896 0.00000000
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-0.00007352 0.00000000 0.00009725 0.00000000 0.01901955 0.00000000
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3 1
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-0.00433035 0.00000000 -0.00006922 0.00000000 0.00000500 0.00000000
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0.00023885 0.00000000 0.01642144 0.00000000 0.00012267 0.00000000
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0.00032865 0.00000000 0.00012365 0.00000000 0.01667772 0.00000000
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3 2
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-0.00261849 0.00000000 0.00027118 0.00000000 0.00016538 0.00000000
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0.00029091 0.00000000 -0.02903074 0.00000000 -0.00029669 0.00000000
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-0.00000408 0.00000000 -0.00029733 0.00000000 -0.02984048 0.00000000
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3 3
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0.04287281 0.00000000 -0.00028176 0.00000000 -0.00026079 0.00000000
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-0.00028176 0.00000000 0.01085914 0.00000000 0.01658883 0.00000000
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-0.00026079 0.00000000 0.01658883 0.00000000 0.04621243 0.00000000
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3 4
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-0.11140542 0.00000000 -0.00008113 0.00000000 -0.00000018 0.00000000
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-0.00023845 0.00000000 -0.04233093 0.00000000 -0.00001511 0.00000000
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-0.00006176 0.00000000 -0.00001587 0.00000000 -0.04237209 0.00000000
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4 1
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-0.00748681 0.00000000 0.00026809 0.00000000 -0.00001849 0.00000000
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0.00015822 0.00000000 -0.03016042 0.00000000 -0.00019497 0.00000000
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0.00009178 0.00000000 -0.00019665 0.00000000 -0.03161112 0.00000000
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4 2
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-0.01676715 0.00000000 0.00004762 0.00000000 -0.00007352 0.00000000
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0.00001978 0.00000000 0.01891672 0.00000000 0.00009725 0.00000000
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-0.00025287 0.00000000 0.00009896 0.00000000 0.01901955 0.00000000
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4 3
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-0.11140542 0.00000000 -0.00023845 0.00000000 -0.00006176 0.00000000
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-0.00008113 0.00000000 -0.04233093 0.00000000 -0.00001587 0.00000000
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-0.00000018 0.00000000 -0.00001511 0.00000000 -0.04237209 0.00000000
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4 4
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0.06214517 0.00000000 -0.00006578 0.00000000 0.00018250 0.00000000
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-0.00006578 0.00000000 0.04360391 0.00000000 -0.00731886 0.00000000
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0.00018250 0.00000000 -0.00731886 0.00000000 0.00804872 0.00000000
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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) = -6.668389 [THz] = -222.433510 [cm-1]
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( 0.022174 0.000000 -0.000566 0.000000 -0.000096 0.000000 )
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( 0.031129 0.000000 -0.000397 0.000000 -0.000198 0.000000 )
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( 0.735215 0.000000 0.007029 0.000000 0.000621 0.000000 )
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( 0.676708 0.000000 0.003682 0.000000 -0.000935 0.000000 )
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freq ( 2) = -4.427359 [THz] = -147.680800 [cm-1]
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( 0.000281 0.000000 -0.002338 0.000000 0.091011 0.000000 )
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( 0.001195 0.000000 -0.100196 0.000000 0.031904 0.000000 )
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( 0.004219 0.000000 -0.591930 0.000000 0.466757 0.000000 )
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( 0.002994 0.000000 -0.270624 0.000000 0.582362 0.000000 )
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freq ( 3) = -3.870255 [THz] = -129.097819 [cm-1]
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( -0.001205 0.000000 0.050930 0.000000 0.166091 0.000000 )
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( -0.000466 0.000000 0.085075 0.000000 -0.085196 0.000000 )
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( -0.003034 0.000000 0.573514 0.000000 0.176202 0.000000 )
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( -0.003796 0.000000 0.451898 0.000000 0.625397 0.000000 )
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freq ( 4) = -2.829728 [THz] = -94.389574 [cm-1]
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( 0.000062 0.000000 -0.391014 0.000000 0.118746 0.000000 )
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( 0.000678 0.000000 -0.149764 0.000000 -0.771935 0.000000 )
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( 0.000148 0.000000 -0.117862 0.000000 -0.369982 0.000000 )
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( 0.000136 0.000000 -0.248500 0.000000 0.046514 0.000000 )
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freq ( 5) = -2.744621 [THz] = -91.550714 [cm-1]
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( -0.000390 0.000000 -0.770599 0.000000 0.211280 0.000000 )
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( -0.001846 0.000000 0.217471 0.000000 0.382668 0.000000 )
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( -0.002327 0.000000 0.292677 0.000000 0.077384 0.000000 )
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( -0.000185 0.000000 -0.274580 0.000000 0.027523 0.000000 )
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freq ( 6) = 1.117389 [THz] = 37.272084 [cm-1]
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( 0.001464 0.000000 0.097990 0.000000 -0.177996 0.000000 )
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( 0.001305 0.000000 0.773465 0.000000 -0.196330 0.000000 )
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( 0.003021 0.000000 -0.223789 0.000000 0.149202 0.000000 )
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( 0.003119 0.000000 -0.481685 0.000000 0.132420 0.000000 )
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freq ( 7) = 1.848076 [THz] = 61.645165 [cm-1]
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( -0.002975 0.000000 -0.226931 0.000000 -0.686823 0.000000 )
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( -0.000947 0.000000 -0.125413 0.000000 -0.044998 0.000000 )
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( -0.001916 0.000000 0.255894 0.000000 0.481600 0.000000 )
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( -0.002720 0.000000 0.222745 0.000000 0.334614 0.000000 )
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freq ( 8) = 5.369920 [THz] = 179.121239 [cm-1]
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( 0.737687 0.000000 -0.002160 0.000000 -0.002507 0.000000 )
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( 0.654307 0.000000 -0.001098 0.000000 0.001611 0.000000 )
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( -0.158466 0.000000 0.004169 0.000000 -0.004751 0.000000 )
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( -0.049775 0.000000 0.005270 0.000000 0.005391 0.000000 )
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freq ( 9) = 7.069926 [THz] = 235.827343 [cm-1]
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( 0.663593 -0.000000 0.000828 -0.000000 -0.001473 0.000000 )
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( -0.744542 0.000000 -0.001213 0.000000 -0.000597 0.000000 )
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( 0.068563 -0.000000 0.001737 -0.000000 -0.001105 0.000000 )
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( -0.023359 0.000000 -0.003297 0.000000 0.005915 -0.000000 )
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freq ( 10) = 7.549895 [THz] = 251.837377 [cm-1]
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( -0.001680 0.000000 0.076842 0.000000 -0.067245 0.000000 )
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( 0.000717 0.000000 -0.079566 0.000000 0.066958 0.000000 )
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( 0.000624 0.000000 0.365712 0.000000 -0.473310 0.000000 )
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( 0.000385 0.000000 -0.671605 0.000000 0.412231 0.000000 )
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freq ( 11) = 7.973697 [THz] = 265.973917 [cm-1]
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( -0.001333 0.000000 -0.060037 0.000000 -0.071228 0.000000 )
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( -0.001051 0.000000 0.063235 0.000000 0.071550 0.000000 )
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( 0.001277 0.000000 -0.442995 0.000000 -0.666614 0.000000 )
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( 0.002230 0.000000 0.454055 0.000000 0.367980 0.000000 )
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freq ( 12) = 11.052409 [THz] = 368.668697 [cm-1]
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( 0.002666 0.000000 -0.000381 0.000000 0.000023 0.000000 )
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( 0.023232 0.000000 0.000247 0.000000 0.000268 0.000000 )
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( 0.674681 0.000000 -0.000302 0.000000 -0.000983 0.000000 )
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( -0.737738 0.000000 0.000233 0.000000 -0.000613 0.000000 )
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**************************************************************************
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