Dear Prof. Isaev,
Thanks very much for the information. I downloaded the attachment from one of the e-mails in the forum as a .BIN file. I am not sure though how to use it. Is it possible to explain me a bit more about this utility and how it can be used. I could not find it within the QE 4.2 package. This is why i downloaded it from forum. Many thanks Elie Mouajes University of nottingham NF7 2RD UK Date: Thu, 13 May 2010 06:31:39 -0700 From: [email protected] To: pw_forum at pwscf.org Subject: Re: [Pw_forum] jagged phonon dispersion in graphene Dear Elie, Have you tried PlotPhon utility from QE 4.2? Any troubles, please contact me. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Wed, 5/12/10, Elie Moujaes <elie.moujaes at hotmail.co.uk> wrote: From: Elie Moujaes <[email protected]> Subject: [Pw_forum] jagged phonon dispersion in graphene To: pw_forum at pwscf.org Date: Wednesday, May 12, 2010, 7:37 PM Dear all, Hope you are all doing fine. I am computing the phono dispersion in graphene. I am using 1000 points in the matdyn.in file and I used an 8x 8 x 1 grid but I get a jagged dispersion spectrum. I tried even using a 16 x16 x1 grid but almost got the same jagged results..I am not sure why this happening. You will find attached the ps graph of the dispersion. Below are all the input files. Thanks for your help in advance. SCF calculation: control prefix='phmonog', calculation='scf', restart_mode='from_scratch', pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/', outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/' / &system ibrav= 4, celldm(1) =4.608737, celldm(3)=4.53666, nat=2, ntyp= 1, ecutwfc = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', degauss=0.01, nelec=8 / &electrons conv_thr=1.D-8, mixing_beta=0.1D0, mixing_mode='local-TF' / ATOMIC_SPECIES C 12.00000 C.pz-rrkjus.UPF ATOMIC_POSITIONS crystal C 0.000000 0.000000 0.000000 1 1 1 C 0.333333 -0.33333 0.000000 1 1 1 K_POINTS automatic 25 25 1 0 0 0 Ph.in file: Phonon dispersion for monographene &inputph tr2_ph=1.0d-12, prefix='phmonog', ldisp=.true., lnscf=.true., nq1=16, nq2=16, nq3=1 amass(1)=12.00, outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/', fildyn='phmgraphene.dyn', / q2r file: &input fildyn = 'phmgraphene.dyn', zasr = 'crystal' , flfrc = 'mgraph16160.fc' / matdyn.in file : &input asr = 'crystal', amass(1) = 12.00 , flfrc = 'mgraph16160.fc', flfrq = 'mgraph16160.freq', / 1000 0.00000000 0.00000000 0.00000000 1.000000e-03 0.00000000 0.00000000 0.10000000 1.000000e-03 0.00000000 0.00000000 0.20000000 1.000000e-03 0.00000000 0.00000000 0.30000000 1.000000e-03 0.00000000 0.00000000 0.40000000 1.000000e-03 0.00000000 0.00000000 0.50000000 1.000000e-03 0.00000000 0.00000000 0.60000000 1.000000e-03 0.00000000 0.00000000 0.70000000 1.000000e-03 ......................... Get a new e-mail account with Hotmail - Free. Sign-up now. -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ http://clk.atdmt.com/UKM/go/197222280/direct/01/ We want to hear all your funny, exciting and crazy Hotmail stories. Tell us now -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100513/05eac753/attachment.htm
