[Pw_forum] LO-TO splitting in complete phonon dispersion using PWSCF
Kondaiah Samudrala
konda.physics at gmail.com
Thu Nov 20 17:43:09 CET 2014
Dear Sir,
Sorry for the eps figure. Now I attached new figure with pdf extension....
In the mean time, I am following the same definition for LO-TO splitting at
Gamma point level. But, I am not clear about the below sentence far from
Gamma.
"An the end of the dynamical matrix file you have the frequencies and the atom
displacements (3 times number of atoms complex numbers). If the displacement
for every atom is parallel to the q-point, the mode is Longitudinal; if it
is orthogonal, the mode is Transverse. In every other case it is neither.
You can then associated the frequency with the label.".
I would like to know that is there any possibility to know more details far
from Gamma point. Here with I am adding the ip and ops of matdyn.x ( Here I
am using only one special point in the IBZ)
*Matdyn.in :*
&input
asr='crystal',q_in_band_form=.true.
fleig='matdyn.eig', fldyn='AB22.dyn',flfrc='AB2444_with_ASR.fc',
flfrq='AB2_with_ASR.freq'
/
1
0.5 0.5 0.5 2
*AB2.dyn* :
Dynamical Matrix in cartesian axes
q = ( 0.500000000 0.500000000 0.500000000 )
1 1
0.03952920 0.00000000 -0.00374183 0.00000000 0.00000000 0.00000000
-0.00374183 0.00000000 0.03952920 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.29542189 0.00000000
1 2
0.02007831 -0.00022229 -0.01131717 0.00672504 0.00000000 0.00000000
-0.01131717 0.00672504 0.02007831 -0.00022229 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.03673002 0.00282937
1 3
-0.04191744 0.00000006 0.00162178 -0.00069950 0.00000000 0.00000000
0.00162178 -0.00069950 -0.04191744 0.00000006 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.25545367 -0.00387305
2 1
0.02007831 0.00022229 -0.01131717 -0.00672504 0.00000000 0.00000000
-0.01131717 -0.00672504 0.02007831 0.00022229 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.03673002 -0.00282937
2 2
0.03952920 0.00000000 -0.00374183 0.00000000 0.00000000 0.00000000
-0.00374183 0.00000000 0.03952920 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.29542189 0.00000000
2 3
-0.04191744 -0.00000006 0.00162178 0.00069950 0.00000000 0.00000000
0.00162178 0.00069950 -0.04191744 -0.00000006 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.25545367 0.00387305
3 1
-0.04191744 -0.00000006 0.00162178 0.00069950 0.00000000 0.00000000
0.00162178 0.00069950 -0.04191744 -0.00000006 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.25545367 0.00387305
3 2
-0.04191744 0.00000006 0.00162178 -0.00069950 0.00000000 0.00000000
0.00162178 -0.00069950 -0.04191744 0.00000006 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.25545367 -0.00387305
3 3
0.10704556 0.00000000 -0.00739632 0.00000000 0.00000000 0.00000000
-0.00739632 0.00000000 0.10704556 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.54383493 0.00000000
*matdyn.modes:*
diagonalizing the dynamical matrix ...
q = 0.5000 0.5000 0.5000
**************************************************************************
freq ( 1) = 1.318544 [THz] = 43.981900 [cm-1]
( -0.411001 0.032309 -0.411001 0.032309 0.000000 0.000000 )
( -0.381067 -0.157332 -0.381067 -0.157332 0.000000 0.000000 )
( -0.395193 -0.062378 -0.395193 -0.062378 0.000000 0.000000 )
freq ( 2) = 1.662161 [THz] = 55.443739 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.578232 0.001810 )
( 0.000000 0.000000 0.000000 0.000000 0.578232 -0.001810 )
( 0.000000 0.000000 0.000000 0.000000 0.575577 0.000000 )
freq ( 3) = 2.140009 [THz] = 71.383008 [cm-1]
( 0.249628 0.355541 -0.249628 -0.355541 0.000000 0.000000 )
( 0.274220 -0.336937 -0.274220 0.336937 0.000000 0.000000 )
( 0.349855 0.012425 -0.349855 -0.012425 0.000000 0.000000 )
freq ( 4) = 2.763777 [THz] = 92.189664 [cm-1]
( -0.043052 0.489305 0.043052 -0.489305 0.000000 0.000000 )
( -0.032204 -0.490138 0.032204 0.490138 0.000000 0.000000 )
( -0.132110 -0.001463 0.132110 0.001463 0.000000 0.000000 )
freq ( 5) = 4.043036 [THz] = 134.861157 [cm-1]
( -0.061283 0.494864 -0.061283 0.494864 0.000000 0.000000 )
( -0.060611 -0.494947 -0.060611 -0.494947 0.000000 0.000000 )
( 0.052041 0.000035 0.052041 0.000035 0.000000 0.000000 )
freq ( 6) = 5.972075 [THz] = 199.206984 [cm-1]
( -0.480641 -0.101587 -0.480641 -0.101587 0.000000 0.000000 )
( -0.478284 0.112159 -0.478284 0.112159 0.000000 0.000000 )
( 0.131633 -0.001451 0.131633 -0.001451 0.000000 0.000000 )
freq ( 7) = 7.226719 [THz] = 241.057396 [cm-1]
( -0.493843 0.042446 0.493843 -0.042446 0.000000 0.000000 )
( -0.492606 -0.054977 0.492606 0.054977 0.000000 0.000000 )
( 0.092914 0.001180 -0.092914 -0.001180 0.000000 0.000000 )
freq ( 8) = 14.341371 [THz] = 478.376650 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 -0.432733 0.552169 )
( 0.000000 0.000000 0.000000 0.000000 -0.432733 -0.552169 )
( 0.000000 0.000000 0.000000 0.000000 0.125310 0.000000 )
freq ( 9) = 14.493257 [THz] = 483.443015 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 -0.491770 -0.497872 )
( 0.000000 0.000000 0.000000 0.000000 -0.491770 0.497872 )
( 0.000000 0.000000 0.000000 0.000000 0.143430 0.000000 )
**************************************************************************
*AB2.freq*
&plot nbnd= 9, nks= 1 /
0.500000 0.500000 0.500000
43.9819 55.4437 71.3830 92.1897 134.8612 199.2070
241.0574 478.3766 483.4430
with regards
S. Appalakondaiah
PhD Schloar
University of Hyderabad
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