The list of q-points are in crystal coordinates, while matdyn.x requires the list in units of 2pi/a_0. That is G-M-K-G goes form (0.0, 0.0) - (0.0, 1/sqrt(3)) - (1/3, 1/sqrt(3)) - (0.0, 0.0).
Good luck, Vasse From: [email protected] To: pw_forum at pwscf.org Date: Thu, 16 Jun 2011 11:20:58 +0800 Subject: Re: [Pw_forum] graphene phonon dispersion Sorry I forgot it. This is matdyn.in. Thank you very much. (matdyn.in) &input asr='simple', amass(1)=12.0107, flfrc='AuC444.fc', flfrq='AuC.freq' / 121 0.00000000 0.00000000 0.00000000 1 0.00000000 -.01250000 0.00000000 2 0.00000000 -.02500000 0.00000000 3 0.00000000 -.03750000 0.00000000 4 0.00000000 -.05000000 0.00000000 5 0.00000000 -.06250000 0.00000000 6 0.00000000 -.07500000 0.00000000 7 0.00000000 -.08750000 0.00000000 8 0.00000000 -.10000000 0.00000000 9 0.00000000 -.11250000 0.00000000 10 0.00000000 -.12500000 0.00000000 11 0.00000000 -.13750000 0.00000000 12 0.00000000 -.15000000 0.00000000 13 0.00000000 -.16250000 0.00000000 14 0.00000000 -.17500000 0.00000000 15 0.00000000 -.18750000 0.00000000 16 0.00000000 -.20000000 0.00000000 17 0.00000000 -.21250000 0.00000000 18 0.00000000 -.22500000 0.00000000 19 0.00000000 -.23750000 0.00000000 20 0.00000000 -.25000000 0.00000000 21 0.00000000 -.26250000 0.00000000 22 0.00000000 -.27500000 0.00000000 23 0.00000000 -.28750000 0.00000000 24 0.00000000 -.30000000 0.00000000 25 0.00000000 -.31250000 0.00000000 26 0.00000000 -.32500000 0.00000000 27 0.00000000 -.33750000 0.00000000 28 0.00000000 -.35000000 0.00000000 29 0.00000000 -.36250000 0.00000000 30 0.00000000 -.37500000 0.00000000 31 0.00000000 -.38750000 0.00000000 32 0.00000000 -.40000000 0.00000000 33 0.00000000 -.41250000 0.00000000 34 0.00000000 -.42500000 0.00000000 35 0.00000000 -.43750000 0.00000000 36 0.00000000 -.45000000 0.00000000 37 0.00000000 -.46250000 0.00000000 38 0.00000000 -.47500000 0.00000000 39 0.00000000 -.48750000 0.00000000 40 0.00000000 -.50000000 0.00000000 41 0.00833750 -.50416950 0.00000000 42 0.01667500 -.50833900 0.00000000 43 0.02501250 -.51250850 0.00000000 44 0.03335000 -.51667800 0.00000000 45 0.04168750 -.52084750 0.00000000 46 0.05002500 -.52501700 0.00000000 47 0.05836250 -.52918650 0.00000000 48 0.06670000 -.53335600 0.00000000 49 0.07503750 -.53752550 0.00000000 50 0.08337500 -.54169500 0.00000000 51 0.09171250 -.54586450 0.00000000 52 0.10005000 -.55003400 0.00000000 53 0.10838750 -.55420350 0.00000000 54 0.11672500 -.55837300 0.00000000 55 0.12506250 -.56254250 0.00000000 56 0.13340000 -.56671200 0.00000000 57 0.14173750 -.57088150 0.00000000 58 0.15007500 -.57505100 0.00000000 59 0.15841250 -.57922050 0.00000000 60 0.16675000 -.58339000 0.00000000 61 0.17508750 -.58755950 0.00000000 62 0.18342500 -.59172900 0.00000000 63 0.19176250 -.59589850 0.00000000 64 0.20010000 -.60006800 0.00000000 65 0.20843750 -.60423750 0.00000000 66 0.21677500 -.60840700 0.00000000 67 0.22511250 -.61257650 0.00000000 68 0.23345000 -.61674600 0.00000000 69 0.24178750 -.62091550 0.00000000 70 0.25012500 -.62508500 0.00000000 71 0.25846250 -.62925450 0.00000000 72 0.26680000 -.63342400 0.00000000 73 0.27513750 -.63759350 0.00000000 74 0.28347500 -.64176300 0.00000000 75 0.29181250 -.64593250 0.00000000 76 0.30015000 -.65010200 0.00000000 77 0.30848750 -.65427150 0.00000000 78 0.31682500 -.65844100 0.00000000 79 0.32516250 -.66261050 0.00000000 80 0.33350000 -.66678000 0.00000000 81 0.32516250 -.65011050 0.00000000 82 0.31682500 -.63344100 0.00000000 83 0.30848750 -.61677150 0.00000000 84 0.30015000 -.60010200 0.00000000 85 0.29181250 -.58343250 0.00000000 86 0.28347500 -.56676300 0.00000000 87 0.27513750 -.55009350 0.00000000 88 0.26680000 -.53342400 0.00000000 89 0.25846250 -.51675450 0.00000000 90 0.25012500 -.50008500 0.00000000 91 0.24178750 -.48341550 0.00000000 92 0.23345000 -.46674600 0.00000000 93 0.22511250 -.45007650 0.00000000 94 0.21677500 -.43340700 0.00000000 95 0.20843750 -.41673750 0.00000000 96 0.20010000 -.40006800 0.00000000 97 0.19176250 -.38339850 0.00000000 98 0.18342500 -.36672900 0.00000000 99 0.17508750 -.35005950 0.00000000 100 0.16675000 -.33339000 0.00000000 101 0.15841250 -.31672050 0.00000000 102 0.15007500 -.30005100 0.00000000 103 0.14173750 -.28338150 0.00000000 104 0.13340000 -.26671200 0.00000000 105 0.12506250 -.25004250 0.00000000 106 0.11672500 -.23337300 0.00000000 107 0.10838750 -.21670350 0.00000000 108 0.10005000 -.20003400 0.00000000 109 0.09171250 -.18336450 0.00000000 110 0.08337500 -.16669500 0.00000000 111 0.07503750 -.15002550 0.00000000 112 0.06670000 -.13335600 0.00000000 113 0.05836250 -.11668650 0.00000000 114 0.05002500 -.10001700 0.00000000 115 0.04168750 -.08334750 0.00000000 116 0.03335000 -.06667800 0.00000000 117 0.02501250 -.05000850 0.00000000 118 0.01667500 -.03333900 0.00000000 119 0.00833750 -.01666950 0.00000000 120 0.00000000 0.00000000 0.00000000 121 -- Message: 3 Date: Wed, 15 Jun 2011 14:11:42 +0300 From: "yccheng.nju" <yccheng.nju at gmail.com> Subject: Re: [Pw_forum] graphene phonon dispersion To: PWSCF Forum <pw_forum at pwscf.org> Cc: yhho <yhho at pub.iams.sinica.edu.tw> Message-ID: <4DF8936E.7090107 at gmail.com> Content-Type: text/plain; charset="big5" >Why dont you show us your input file for matdyn.x ? I think it is due to >the wrong q-point setting. >On 15/06/11 12:28, yhho wrote: > Dear all, > I have tried many different way as I saw on pw_forum > but I still can't get a good result which is similar to tthe figure > from paper I found. > In this figure, red line is what I got and gray line is from reference > ref: *Physics Reports* > <http://www.sciencedirect.com/science/journal/03701573>*Volume 409, > Issue 2* > <http://www.sciencedirect.com/science?_ob=PublicationURL&_tockey=%23TOC%235540%232005%23995909997%23576885%23FLA%23&_cdi=5540&_pubType=J&view=c&_auth=y&_acct=C000053459&_version=1&_urlVersion=0&_userid=2446484&md5=88a06068733ddc56ccfa1fbe6299d583>*, > March 2005, Pages 47-99* > http://imageshack.us/photo/my-images/853/c2phdosvc1.jpg/ > I also found another paper shows a little different phonon dispersion > figure of graphite: > red line is my result and gray line is from reference > ref: *10.1103/PhysRevLett.92.075501* > http://imageshack.us/photo/my-images/851/c2phdosvc3.jpg/ > I have no idea to improve this > because I have tried vc-relax and relax and the structure didn't > change a lot due to that. > And I also tried increasing q-points, there's no much different from > the fewer q-points results. > Please give me some suggestion. Thanks very much. > *input file* > *(scf.in)* > &control > calculation ='scf' > restart_mode ='from_scratch' > pseudo_dir ='/lustre/lwork/dyyang/bin/espresso-4.0.3/pseudo/' > outdir ='./' > prefix ='AuC' > / > &system > ibrav =0 > celldm(1)= 4.6514 > nat = 2 , > ntyp = 1 , > ecutwfc = 24.0, > ecutrho = 240.0, > occupations ='smearing', > degauss= 0.02 > / > &electrons > diagonalization= 'david' > conv_thr = 1.0d-12 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > C 12.0107 C.pz-rrkjus.UPF > CELL_PARAMETERS (alat) > 0.984533834 0.000000000 0.000000000 > -0.492266917 0.852631311 0.000000000 > 0.000000000 0.000000000 5.328569075 > ATOMIC_POSITIONS {crystal} > C 0.481112321 1.128944752 0.517391300 > C 0.814471461 0.795556146 0.517391309 > K_POINTS > 7 > 0.0000000 0.0000000 0.0000000 0.1250000 > 0.0000000 0.2932100 0.0000000 0.2500000 > 0.0000000 -0.5864199 0.0000000 0.1250000 > 0.2539273 0.1466050 0.0000000 0.5000000 > 0.2539273 0.4398150 0.0000000 0.5000000 > -0.5078546 -0.2932100 0.0000000 0.2500000 > -0.5078546 0.0000000 0.0000000 0.2500000 > (*ph.in*) > phonons of AuC > &inputph > tr2_ph=1.0d-12, > ldisp=.true., > nq1=4, nq2=4, nq3=1 > amass(1)= 12.0107 > prefix='AuC', > outdir='./' > fildyn='AuC.dyn', > / > -- > Yu-Han Ho > Research Assistant > Institute of Atomic and Molecular Sciences(IAMS), lab503 > No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617, Taiwan > Tel: 886-2-2362-0212 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... 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