Dear PWSCF,
I can able to run the tetra_example file in the
Example/PHonon/tetra_example.
After successful run i am getting the following files.
al.dyn0 al.dyn1.elph.1 al.dyn3.elph.3 al.dyn5.elph.5
al.dyn7.elph.7 al.dyn9.elph.9 al.ph.out lambda.out TMP
al.dyn1 al.dyn2 al.dyn4 al.dyn6
al.dyn8 al.elph.in al.scf.in
al.dyn10 al.dyn2.elph.2 al.dyn4.elph.4 al.dyn6.elph.6
al.dyn8.elph.8 al.elph.out al.scf.out
al.dyn10.elph.10 al.dyn3 al.dyn5 al.dyn7
al.dyn9 al.ph.in lambda.in
with these files i want to plot the phonon dispersion within the BZ.
When i try to use q2r.in as shown bellow
&input
zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
/
It is giving error in q2r.out like bellow.
Program Q2R v.6.1 (svn rev. 13369) starts on 4May2017 at 7:52:41
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Serial version
reading grid info from file al.dyn0
reading force constants from file al.dyn1
nqs= 8
q= -0.12500000 0.12500000 0.12500000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine init (1):
q not allowed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
What i need to do to overcome the error and get the phonon dispersion plot.
And also i want to plot λq and ωq around the different high symmetry points
within the BZ.
Please suggest some way to get things.
Thanking you.
--
*P.V.SREENIVASA REDDY*
*Research ScholarDepartment of Physics*
*Indian Institute of Technology*
*Hyderabad*
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