[Pw_forum] Dynamical Matrix at the equivalent q-points in phonon dispersion calculations

[Zhong-Li Liu]

Dear all,

   Recently, I am doing the phonon dispersion calculations with lmto
linear-response code and
pwscf code. Using the lmto code, I can only obtain one of the matrices
of the equivalent q-points
in each set. For example, bcc Ta (one atom in unit cell) at q = (
-0.125000000  -0.125000000
0.500000000 ) in 8x8x8 q mesh, the matrix is

  0.16975011  0.00000000    0.01325182  0.00000000   -0.03964828  0.00000000
  0.01325182  0.00000000    0.16975011  0.00000000   -0.03964828  0.00000000
 -0.03964828  0.00000000   -0.03964828  0.00000000    0.24323635  0.00000000

How can I transform the existed matrix to obtain the matrices of the
others' equivalent q-points(
because the others' matrices in the same set of equivalent q-points
are needed by the q2r.x and
 matdyn.x code), such as

q = (    0.125000000   0.125000000   0.500000000 )
q = (    0.125000000  -0.125000000  -0.500000000 )
 .                                            .
 .                                            .
 .                                            .
q = (   -0.500000000  -0.125000000   0.125000000 ) ?

Any information is appreciated very much!

Best wishes,
z.liu


-- 
Dr. Liu, Luoyang Normal University, Luoyang, China
E-mail: zl.liu.caep at gmail.com