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Thanks very much for your reply. What if I want to plot the graph of frequency versus the wavevector K specifying the Gamma, K and M points..Can one do this in one go or does he have to calculate the frequencies for each of the points separately and then connect them.<BR>
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N.B: I was trying to use ldisp=true and provide an nq1 x nq2 x nq3 grid and I got the previous error. Any examples dealing with this?<BR>
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Thanks<BR>
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Elie Mouaes<BR>
University of Nottingham<BR>
NG7 2RD<BR>
UK<BR> <BR>> Date: Wed, 31 Mar 2010 17:16:57 +0200<BR>> From: nnlinh@sissa.it<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] phonon dispersion for graphene<BR>> <BR>> Your input file lacks the points where you want to calculate phonon <BR>> dispersion (Gamma, X, ...)<BR>> So, you should see in example02 for reference of phonon input file<BR>> <BR>> Good luck<BR>> Linh<BR>> <BR>> Elie Moujaes wrote:<BR>> > Sear PWSCF users,<BR>> > <BR>> > I am calculating the phonon dispersion for graphene. I did the scf <BR>> > calculations then when I am running the ph.x command, I always get the <BR>> > error:<BR>> > <BR>> > <BR>> ><BR>> > Program PHONON v.4.1.2 starts ...<BR>> > Today is 31Mar2010 at 12: 1:50<BR>> ><BR>> > Ultrasoft (Vanderbilt) Pseudopotentials<BR>> ><BR>> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>> > from phq_readin : error # 1<BR>> > reading inputph namelist<BR>> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>> ><BR>> > stopping ...<BR>> > <BR>> ><BR>> > <BR>> ><BR>> > which means that something is wrong in the input. But I could not fins <BR>> > any mistake in the input file...Can anyone please check it for me? My <BR>> > input is:<BR>> ><BR>> > <BR>> ><BR>> > <BR>> ><BR>> > <BR>> ><BR>> > &inputph<BR>> ><BR>> > tr2_ph=1.0d-14,<BR>> ><BR>> > prefix='ph mono graphene',<BR>> ><BR>> > ldisp=.true.,<BR>> ><BR>> > nq1=28, nq2=28, nq3=1,<BR>> ><BR>> > amass(1)=12.00000,<BR>> ><BR>> > outdir='/tmp/results_MOUJAES/',<BR>> ><BR>> > fildyn='phmgraphene.dyn'<BR>> ><BR>> > /<BR>> ><BR>> > <BR>> ><BR>> > Thanks<BR>> ><BR>> > <BR>> ><BR>> > Elie Moujaes<BR>> ><BR>> > University of Nottingham<BR>> ><BR>> > NG7 2RD<BR>> ><BR>> > UK<BR>> ><BR>> > <BR>> ><BR>> > <BR>> ><BR>> ><BR>> > ------------------------------------------------------------------------<BR>> > Got a cool Hotmail story? Tell us now <BR>> > <http://clk.atdmt.com/UKM/go/195013117/direct/01/><BR>> > ------------------------------------------------------------------------<BR>> ><BR>> > _______________________________________________<BR>> > Pw_forum mailing list<BR>> > Pw_forum@pwscf.org<BR>> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>> > <BR>> <BR>> <BR>> -- <BR>> -----------------------------------------------------<BR>> Nguyen Ngoc Linh, PhD Student<BR>> c/o: SISSA & CNR-INFM Democritos,<BR>> via Beirut 2-4, 34014 Trieste (Italy)<BR>> email: nnlinh@sissa.it<BR>> phone: +39 04 03787 319<BR>> skype: ngoclinh84phys<BR>> -----------------------------------------------------<BR>> "The physics is theoretical but the fun is real"<BR>> <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR> <br /><hr />We want to hear all your funny, exciting and crazy Hotmail stories. <a href='http://clk.atdmt.com/UKM/go/195013117/direct/01/' target='_new'>Tell us now</a></body>
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