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

pachineela rambabu rams.hcu at gmail.com
Tue Dec 26 11:29:49 CET 2017


Dear Uzunok,
                   many thanks for the information. But I don't have any
negative frequencies it seems. Here I am attaching the files, please see
and tell me where am I wrong?

thanks in advance,

On Tue, Dec 26, 2017 at 1:36 PM, Hüseyin Yasin Uzunok <
hyuzunok at sakarya.edu.tr> wrote:

> 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:
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> *     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 <(907)%20450-8220>.
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> *P. Rambabu*
>> PhD Scholor
>> Physics, IIT Hyderabad
>> Mobile: 9074508220 <(907)%20450-8220>.
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
> _______________________________________________
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>



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