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

[pachineela rambabu]

Hi, thanQ for your reply. I am getting phonon dispersion now. But getting
problem in lambda.out file as follows:





















*     lambda = 0.919464 (        NaN )  <log w>=      NaN K  N(Ef)=
6.988731 at degauss= 0.005     lambda = 0.942358 (        NaN )  <log
w>=      NaN K  N(Ef)=  7.622487 at degauss= 0.010     lambda = 0.966873
(        NaN )  <log w>=      NaN K  N(Ef)=  7.828849 at degauss= 0.015
lambda = 0.975391 (        NaN )  <log w>=      NaN K  N(Ef)=  7.866457 at
degauss= 0.020     lambda = 0.978280 (        NaN )  <log w>=      NaN K
N(Ef)=  7.865753 at degauss= 0.025     lambda = 0.977141 (        NaN )
<log w>=      NaN K  N(Ef)=  7.844630 at degauss= 0.030     lambda =
0.972642 (        NaN )  <log w>=      NaN K  N(Ef)=  7.804841 at degauss=
0.035     lambda = 0.965423 (        NaN )  <log w>=      NaN K  N(Ef)=
7.747033 at degauss= 0.040     lambda = 0.955786 (        NaN )  <log
w>=      NaN K  N(Ef)=  7.672706 at degauss= 0.045     lambda = 0.944028
(        NaN )  <log w>=      NaN K  N(Ef)=  7.584531 at degauss=
0.050lambda        omega_log          T_c   0.91946
NaN                NaN   0.94236           NaN                NaN
0.96687           NaN                NaN   0.97539
NaN                NaN   0.97828           NaN                NaN
0.97714           NaN                NaN   0.97264
NaN                NaN   0.96542           NaN                NaN
0.95579           NaN                NaN   0.94403
NaN                NaN*

Help in this regard is highly appreciated.

thanks in advance,

On Mon, Dec 25, 2017 at 6:47 PM, Vahid Askarpour <vh261281 at dal.ca> wrote:

> 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>
> 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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>
>
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-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
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