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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100513/fc8503cb/attachment.htm
