[Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling
pachineela rambabu
rams.hcu at gmail.com
Tue Dec 26 15:04:21 CET 2017
Dear Uzunok,
thanks for the reply. It is working now.
thanks,
On Tue, Dec 26, 2017 at 5:38 PM, Hüseyin Yasin Uzunok <
hyuzunok at sakarya.edu.tr> wrote:
> Please use this attached one instead of yours.
>
> 2017-12-26 13:29 GMT+03:00 pachineela rambabu <rams.hcu at gmail.com>:
>
>> 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
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>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
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>>>>
>>>>
>>>>
>>>> --
>>>> *P. Rambabu*
>>>> PhD Scholor
>>>> Physics, IIT Hyderabad
>>>> 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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>
>
>
> --
> -----------------------------------------------------------
>
>
>
> *Arş. Gör. H. Yasin UZUNOK*
>
>
> *Sakarya Üniversitesi Fizik Bölümü*
> *Tel:+90 264 2956192*
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--
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
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