Dear all,
I successfully completed the phonon dispersion calculations for tetragonal
structure (insulator) by following example06.
Now, I want to add LO-TO splitting to plot the phonon dispersion. Can any
one please suggest me for necessary flags added to ph.x, q2r.x and
matdyn.x inputs.
Here I am adding my ips ..Thanks in advance
*For phonons*
phonons at Full
&inputph
prefix='$NAME',
fildyn='$NAME.dyn',
tr2_ph=1.0d-16,
epsil=.true.
amass(1)=18.99840,
amass(2)=24.305,
outdir='./tmp'
ldisp=.true.,
nq1=4, nq2=4, nq3=4
/
*q2r.x*
&input
fildyn='$NAME.dyn', zasr='simple',flfrc='$NAME2444_with_ASR.fc'
*matdy.x*
&input
amass(1)=18.998,amass(2)=24.305, asr='simple',
flfrc='$NAME444_with_ASR.fc', flfrq='$NAME_with_ASR.freq'
With regards
S. Applakondaiah
PhD student
University of Hyderabd
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