[Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling

[Vahid Askarpour]

For GaN, I use the following q2r.in:

&input
fildyn=“peace.xml"
zasr='simple',
flfrc='gan.fc'
/
6 6 6
28
gan.dyn1
gan.dyn2
gan.dyn3
….
….
Gan.dyn28

You may replace peace with your favourite word.

For matdyn.in, I use the following matdyn.in:

 &input
    asr='simple',    amass(1) = 69.723, amass(2) = 14.007,
    flfrc='gan.fc.xml', flfrq='gan.crystal.freq', q_in_cryst_coord=.true.
 /
 231
 0.0000000   0.0000000   0.0000000   0
 0.0166667  -0.0083333   0.0000000   0
 0.0333333  -0.0166667   0.0000000   0
 0.0500000  -0.0250000   0.0000000   0
 0.0666667  -0.0333333   0.0000000   0
 …..
 …..

Cheers,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada


On Dec 25, 2017, at 3:40 AM, pachineela rambabu <rams.hcu at gmail.com<mailto:rams.hcu at gmail.com>> wrote:

Dear Forum,
                 I have run a ph.x calculation for phonon dispersion including spin-orbit coupling using 4x4x4 grid with qe5.4.0. version. At the end of the calculation, I got dyn files in case.dyn.xml format instead of case.dyn. Here I am unable to use this case.dyn.xml for further running q2r.x and matdyn.x to obtain case.fc and case.freq. Please help me in this regard.

thanks in advance,
--
P. Rambabu
PhD Scholor
Department of Physics, IIT Hyderabad,
Kandi, SangaReddy, Telangana, India.
Mobile: 9074508220.
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