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

[Hüseyin Yasin Uzunok]

That probably means you have negative values in your elph.in.1 file. Just
open it and change the values to zero and rerun the lambda.x again.

25 Ara 2017 22:14 tarihinde "pachineela rambabu" <rams.hcu at gmail.com> yazdı:

> Hi, thanQ for your reply. I am getting phonon dispersion now. But getting
> problem in lambda.out file as follows:
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> *     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*
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> 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 <(907)%20450-8220>.
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>>
>>
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>
>
>
> --
> *P. Rambabu*
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220 <(907)%20450-8220>.
>
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