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 >
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