Dear SIr, Sorry for not provide the symmetry of the system. My system crystallizes in Body centered tetragonal (ibrav=7); 3 atoms/cell with celldm(1)= 8.017350 and celldm(3)= 1.660948.
In detail, I found huge splitting of the LO and TO modes of IR modes at ambient pressure (in the Gamma point level), where as the gap was closed under pressure. The same I want to check with complete dispersion as well as try to compute the effect on other special points in IBZ. Of course I finished the phonon dispersion calculations with LO-TO splitting but I am not able to zoom out the LO-TO (or LA-TA) in other directions Also, I want to know the details (or please refer any source or tutorial) and difference of *"fleig"* and *"fldyn". *Surprisingly I was not able to find any frequencies in fidyn out put file. My out put is as follows Dynamical Matrix in cartesian axes q = ( 0.010000000 0.000000000 0.000000000 ) 1 1 0.04011368 0.00000000 0.00000000 0.00000000 0.00000000 0.00008840 0.00000000 0.00000000 0.03267074 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008840 0.00000000 0.00000000 0.27929359 0.00000000 1 2 0.01491749 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016204 0.00000000 0.00000000 0.00747601 0.00000000 0.00000000 0.00000000 If possible please suggest me the high symmetry points of the BCT structure for PWSCF with c/a> 1. My Basis vectors are crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.500000 0.830474 ) a(2) = ( 0.500000 0.500000 0.830474 ) a(3) = ( -0.500000 -0.500000 0.830474 ) Thanks in advance with regards S. Appalakondaiah PhD student University of Hyderabad
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