[Pw_forum] Regarding LO-TO phonon dispersions for semiconductors and insulators

[Kondaiah Samudrala]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140424/519ebcf6/attachment.html>