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 < [email protected]> 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" <[email protected]> > 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 <[email protected]> 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 <[email protected]> >>> 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 >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> *P. Rambabu* >> PhD Scholor >> Physics, IIT Hyderabad >> Mobile: 9074508220 <(907)%20450-8220>. >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- *P. Rambabu* PhD Scholor Physics, IIT Hyderabad Mobile: 9074508220.
elph.inp_lambda.1
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elph.inp_lambda.2
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elph.inp_lambda.3
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elph.inp_lambda.4
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elph.inp_lambda.5
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elph.inp_lambda.6
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elph.inp_lambda.7
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elph.inp_lambda.8
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elph.inp_lambda.9
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elph.inp_lambda.10
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elph.inp_lambda.11
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elph.inp_lambda.12
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lambda.in
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matdyn.in
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q2r.in
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