<div dir="ltr">Dear all,<div>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.</div><div><br></div><div>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</div><div><br></div><div>Hope, some utility or tutorial is available for the above issue...</div><div><br></div><div>I performed ph x calculations using below input</div><div><div>  prefix='XeF2',</div><div>  fildyn='XeF2.dyn',</div><div>  tr2_ph=1.0d-16,</div><div>  outdir='./tmp'<br></div><div>  ldisp=.true.,</div><div>  nq1=4, nq2=4, nq3=4</div></div><div><br></div><div>and I found .fc file as </div><div><br></div><div><div>  1   1    0.0000000000    0.0000000000    0.4779672000</div><div>  2   1    0.0000000000    0.0000000000   -0.4779672000</div><div>  3   2    0.0000000000    0.0000000000    0.0000000000</div><div> T</div><div>   2.2192318    0.0000000    0.0000000</div><div>   0.0000000    2.2192318    0.0000000</div><div>   0.0000000    0.0000000    3.5742157</div><div>  1</div><div>   -0.5300825    0.0000000    0.0000000</div><div>   0.0000000   -0.5300825    0.0000000</div><div>   0.0000000    0.0000000   -2.0015990</div><div>  2</div><div>   -0.5300825    0.0000000    0.0000000</div><div>   0.0000000   -0.5300825    0.0000000</div><div>   0.0000000    0.0000000   -2.0015990</div><div>  3</div><div>   1.0610398    0.0000000    0.0000000</div><div>   0.0000000    1.0610398    0.0000000</div><div>   0.0000000    0.0000000    4.0034960</div><div>  4  4  4</div><div>  1  1  1  1</div><div>  1  1  1  3.03920731974E-02</div></div><div>......<br></div><div><br></div><div><br></div><div>Thanks in advance</div><div><br></div><div>with regards</div><div>S. Appalakondaiah</div><div>PhD Student</div><div>University of Hyderabad</div><div>India.</div><div><br></div></div>