[Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling
Hüseyin Yasin Uzunok
hyuzunok at sakarya.edu.tr
Tue Dec 26 13:08:55 CET 2017
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>.
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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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