[Pw_forum] problem calculating el-ph in Hexagonal crystal system

[Xiaolong Zhang]

Dear all,

I'm confused by how the phonon code deals with el-ph and phonon dispersion
on Hexagonal lattice. Let me clarify the problem: I have tested el-ph for a
few systems(Hexagonal crystal systems like Silicene,Bi2Se3 and a cubic
system) using Grid method by setting start_q and last_q, which is well
demonstrated in example #2 in GRID_example. For cubic system, the el-ph
work finished normally and I got the $prefix.dynq$q (q from 1 to 4)files in
my working directory, but for the  Hexagonal ones,  ph.x failed to create
these files, instead, every time I got files named $prefix.dynq$q.xml(I
tested the npool from none to 4 and versions form 4.3.2 to 5.0.2) .

ls -a  the working dir of Silicene:
__________________________________________________________
./ elph.pbs.q3  scf.pbs* sili5.0.2.dyn1.xml  sili5.0.2.elph.in.q1
 sili5.0.2.elph.out.q1 sili5.0.2.scf.in
../ elph.pbs.q4  sili5.0.2.dense.in   sili5.0.2.dyn2.xml
sili5.0.2.elph.in.q2  sili5.0.2.elph.out.q2
sili5.0.2.scf.out
elph.pbs.q1  elph.sh*  sili5.0.2.dense.out  sili5.0.2.dyn3.xml
sili5.0.2.elph.in.q3
 sili5.0.2.elph.out.q3
elph.pbs.q2  out  sili5.0.2.dyn0       sili5.0.2.dyn4.xml
sili5.0.2.elph.in.q4  sili5.0.2.elph.out.q4

__________________________________________________________

and the script used in the test is attached.

Actually, this problem shows in several versions of Q.E.(all 5.0 and
4.3.2), I wonder if anyone else is faced with the same problem.

any suggestion is highly appreciated.

All the best
-- 
Xiao-Long Zhang
Institute of Physics,
Chinese Academy of Sciences
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