mirror of https://gitlab.com/QEF/q-e.git
159 lines
8.1 KiB
Plaintext
159 lines
8.1 KiB
Plaintext
Dynamical matrix file
|
|
Phonon dispersions for BN
|
|
2 2 4 4.7419000 0.0000000 4.3000000 0.0000000 0.0000000 0.0000000
|
|
1 'B ' 9852.71225744987
|
|
2 'N ' 12766.3625240438
|
|
1 1 0.0000000000 0.2886751350 0.0000000000
|
|
2 2 0.0000000000 -0.2886751350 0.0000000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.250000000 0.577350269 0.000000000 )
|
|
|
|
1 1
|
|
0.94708424 0.00000000 0.00000000 0.07924053 0.00000000 0.00000000
|
|
0.00000000 -0.07924053 1.12918022 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.28821428 0.00000000
|
|
1 2
|
|
0.35830919 0.00000000 0.00000000 0.15124966 0.00000000 0.00000000
|
|
0.00000000 0.12607118 -0.12883333 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.03844688 0.00000000
|
|
2 1
|
|
0.35830919 0.00000000 0.00000000 -0.12607118 0.00000000 0.00000000
|
|
0.00000000 -0.15124966 -0.12883333 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.03844688 0.00000000
|
|
2 2
|
|
1.12063090 0.00000000 0.00000000 0.02511906 0.00000000 0.00000000
|
|
0.00000000 -0.02511906 1.28454638 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.10508293 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.250000000 0.577350269 0.000000000 )
|
|
|
|
1 1
|
|
0.94708424 0.00000000 0.00000000 -0.07924053 0.00000000 0.00000000
|
|
0.00000000 0.07924053 1.12918022 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.28821428 0.00000000
|
|
1 2
|
|
0.35830919 0.00000000 0.00000000 -0.15124966 0.00000000 0.00000000
|
|
0.00000000 -0.12607118 -0.12883333 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.03844688 0.00000000
|
|
2 1
|
|
0.35830919 0.00000000 0.00000000 0.12607118 0.00000000 0.00000000
|
|
0.00000000 0.15124966 -0.12883333 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.03844688 0.00000000
|
|
2 2
|
|
1.12063090 0.00000000 0.00000000 -0.02511906 0.00000000 0.00000000
|
|
0.00000000 0.02511906 1.28454638 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.10508293 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.375000000 -0.505181486 0.000000000 )
|
|
|
|
1 1
|
|
1.08365623 0.00000000 0.07884987 -0.07924053 0.00000000 0.00000000
|
|
0.07884987 0.07924053 0.99260824 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.28821428 0.00000000
|
|
1 2
|
|
0.08989530 0.07992834 0.10903440 -0.18927825 0.00000000 0.00000000
|
|
0.09123052 -0.20708213 -0.25215924 0.08233560 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 -0.02718605 0.02718605
|
|
2 1
|
|
0.08989530 -0.07992834 0.09123052 0.20708213 0.00000000 0.00000000
|
|
0.10903440 0.18927825 -0.25215924 -0.08233560 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 -0.02718605 -0.02718605
|
|
2 2
|
|
1.24356751 0.00000000 0.07097748 -0.02511906 0.00000000 0.00000000
|
|
0.07097748 0.02511906 1.16160977 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.10508293 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.625000000 -0.072168784 0.000000000 )
|
|
|
|
1 1
|
|
1.08365623 0.00000000 -0.07884987 -0.07924053 0.00000000 0.00000000
|
|
-0.07884987 0.07924053 0.99260824 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.28821428 0.00000000
|
|
1 2
|
|
0.08989530 -0.07992835 -0.10903440 -0.18927825 0.00000000 0.00000000
|
|
-0.09123053 -0.20708213 -0.25215924 -0.08233559 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 -0.02718605 -0.02718605
|
|
2 1
|
|
0.08989530 0.07992835 -0.09123053 0.20708213 0.00000000 0.00000000
|
|
-0.10903440 0.18927825 -0.25215924 0.08233559 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 -0.02718605 0.02718605
|
|
2 2
|
|
1.24356751 0.00000000 -0.07097748 -0.02511906 0.00000000 0.00000000
|
|
-0.07097748 0.02511906 1.16160977 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.10508293 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.625000000 -0.072168784 0.000000000 )
|
|
|
|
1 1
|
|
1.08365623 0.00000000 0.07884987 0.07924053 0.00000000 0.00000000
|
|
0.07884987 -0.07924053 0.99260824 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.28821428 0.00000000
|
|
1 2
|
|
0.08989530 -0.07992835 0.10903440 0.18927825 0.00000000 0.00000000
|
|
0.09123053 0.20708213 -0.25215924 -0.08233559 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 -0.02718605 -0.02718605
|
|
2 1
|
|
0.08989530 0.07992835 0.09123053 -0.20708213 0.00000000 0.00000000
|
|
0.10903440 -0.18927825 -0.25215924 0.08233559 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 -0.02718605 0.02718605
|
|
2 2
|
|
1.24356751 0.00000000 0.07097748 0.02511906 0.00000000 0.00000000
|
|
0.07097748 -0.02511906 1.16160977 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.10508293 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.375000000 -0.505181486 0.000000000 )
|
|
|
|
1 1
|
|
1.08365623 0.00000000 -0.07884987 0.07924053 0.00000000 0.00000000
|
|
-0.07884987 -0.07924053 0.99260824 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.28821428 0.00000000
|
|
1 2
|
|
0.08989530 0.07992834 -0.10903440 0.18927825 0.00000000 0.00000000
|
|
-0.09123052 0.20708213 -0.25215924 0.08233560 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 -0.02718605 0.02718605
|
|
2 1
|
|
0.08989530 -0.07992834 -0.09123052 -0.20708213 0.00000000 0.00000000
|
|
-0.10903440 -0.18927825 -0.25215924 -0.08233560 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 -0.02718605 -0.02718605
|
|
2 2
|
|
1.24356751 0.00000000 -0.07097748 0.02511906 0.00000000 0.00000000
|
|
-0.07097748 -0.02511906 1.16160977 0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000 0.00000000 0.10508293 0.00000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.250000000 0.577350269 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 9.120827 [THz] = 304.238039 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 0.178050 0.000000 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.984022 0.000000 )
|
|
freq ( 2) = 17.958197 [THz] = 599.020971 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 0.990390 0.000000 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.138303 0.000000 )
|
|
freq ( 3) = 24.230218 [THz] = 808.233062 [cm-1]
|
|
( -0.685916 0.000000 0.000000 -0.272419 0.000000 0.000000 )
|
|
( 0.642140 0.000000 0.000000 -0.207273 0.000000 0.000000 )
|
|
freq ( 4) = 32.076990 [THz] = 1069.973214 [cm-1]
|
|
( -0.059622 0.000000 0.000000 -0.313107 0.000000 0.000000 )
|
|
( -0.425118 0.000000 0.000000 -0.847162 0.000000 0.000000 )
|
|
freq ( 5) = 35.834938 [THz] = 1195.324865 [cm-1]
|
|
( 0.496618 0.000000 0.000000 -0.840956 0.000000 0.000000 )
|
|
( 0.174518 0.000000 -0.000000 0.125327 0.000000 0.000000 )
|
|
freq ( 6) = 37.677932 [THz] = 1256.800515 [cm-1]
|
|
( -0.618918 0.000000 0.000000 -0.424329 0.000000 0.000000 )
|
|
( -0.515705 0.000000 -0.000000 0.413442 0.000000 0.000000 )
|
|
**************************************************************************
|