Please use this attached one instead of yours. 2017-12-26 13:29 GMT+03:00 pachineela rambabu <rams....@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 < > hyuzu...@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....@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 <vh261...@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....@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@pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>>> >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum@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@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@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@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ----------------------------------------------------------- *Arş. Gör. H. Yasin UZUNOK* *Sakarya Üniversitesi Fizik Bölümü* *Tel:+90 264 2956192* *Gsm: +90 554 7300135*--------------------------------------------------
elph.inp_lambda.1
Description: Binary data
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