Dear all,
I am curious about the possibility of phonon dispersion with LO-TO
splitting in pwscf. I am sure, there is tutorials for LO-TO at gamma point,
where as not for complete dispersion.
Since, My material is a wide band gap insulator and I found huge changes of
LO and TO modes under pressure (at Gamma point level). At present, I want
to check the same LO-TO nature in all special points of the IBZ
Hope, some utility or tutorial is available for the above issue...
I performed ph x calculations using below input
prefix='XeF2',
fildyn='XeF2.dyn',
tr2_ph=1.0d-16,
outdir='./tmp'
ldisp=.true.,
nq1=4, nq2=4, nq3=4
and I found .fc file as
1 1 0.0000000000 0.0000000000 0.4779672000
2 1 0.0000000000 0.0000000000 -0.4779672000
3 2 0.0000000000 0.0000000000 0.0000000000
T
2.2192318 0.0000000 0.0000000
0.0000000 2.2192318 0.0000000
0.0000000 0.0000000 3.5742157
1
-0.5300825 0.0000000 0.0000000
0.0000000 -0.5300825 0.0000000
0.0000000 0.0000000 -2.0015990
2
-0.5300825 0.0000000 0.0000000
0.0000000 -0.5300825 0.0000000
0.0000000 0.0000000 -2.0015990
3
1.0610398 0.0000000 0.0000000
0.0000000 1.0610398 0.0000000
0.0000000 0.0000000 4.0034960
4 4 4
1 1 1 1
1 1 1 3.03920731974E-02
......
Thanks in advance
with regards
S. Appalakondaiah
PhD Student
University of Hyderabad
India.
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