<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=big5">
<META content="MSHTML 6.00.2900.3698" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT size=2>
<DIV><FONT size=2>Sorry I forgot it.</FONT></DIV>
<DIV><FONT size=2>This is matdyn.in. Thank you very much.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>(matdyn.in)</FONT> </DIV>
<DIV><FONT size=2>&input<BR> asr='simple',
amass(1)=12.0107,<BR> flfrc='AuC444.fc',
flfrq='AuC.freq'<BR> /<BR> 121<BR> 0.00000000
0.00000000 0.00000000 1<BR> 0.00000000
-.01250000 0.00000000 2<BR> 0.00000000
-.02500000 0.00000000 3<BR> 0.00000000
-.03750000 0.00000000 4<BR> 0.00000000
-.05000000 0.00000000 5<BR> 0.00000000
-.06250000 0.00000000 6<BR> 0.00000000
-.07500000 0.00000000 7<BR> 0.00000000
-.08750000 0.00000000 8<BR> 0.00000000
-.10000000 0.00000000 9<BR> 0.00000000
-.11250000 0.00000000 10<BR> 0.00000000
-.12500000 0.00000000 11<BR> 0.00000000
-.13750000 0.00000000 12<BR> 0.00000000
-.15000000 0.00000000 13<BR> 0.00000000
-.16250000 0.00000000 14<BR> 0.00000000
-.17500000 0.00000000 15<BR> 0.00000000
-.18750000 0.00000000 16<BR> 0.00000000
-.20000000 0.00000000 17<BR> 0.00000000
-.21250000 0.00000000 18<BR> 0.00000000
-.22500000 0.00000000 19<BR> 0.00000000
-.23750000 0.00000000 20<BR> 0.00000000
-.25000000 0.00000000 21<BR> 0.00000000
-.26250000 0.00000000 22<BR> 0.00000000
-.27500000 0.00000000 23<BR> 0.00000000
-.28750000 0.00000000 24<BR> 0.00000000
-.30000000 0.00000000 25<BR> 0.00000000
-.31250000 0.00000000 26<BR> 0.00000000
-.32500000 0.00000000 27<BR> 0.00000000
-.33750000 0.00000000 28<BR> 0.00000000
-.35000000 0.00000000 29<BR> 0.00000000
-.36250000 0.00000000 30<BR> 0.00000000
-.37500000 0.00000000 31<BR> 0.00000000
-.38750000 0.00000000 32<BR> 0.00000000
-.40000000 0.00000000 33<BR> 0.00000000
-.41250000 0.00000000 34<BR> 0.00000000
-.42500000 0.00000000 35<BR> 0.00000000
-.43750000 0.00000000 36<BR> 0.00000000
-.45000000 0.00000000 37<BR> 0.00000000
-.46250000 0.00000000 38<BR> 0.00000000
-.47500000 0.00000000 39<BR> 0.00000000
-.48750000 0.00000000 40<BR> 0.00000000
-.50000000 0.00000000 41<BR> 0.00833750
-.50416950 0.00000000 42<BR> 0.01667500
-.50833900 0.00000000 43<BR> 0.02501250
-.51250850 0.00000000 44<BR> 0.03335000
-.51667800 0.00000000 45<BR> 0.04168750
-.52084750 0.00000000 46<BR> 0.05002500
-.52501700 0.00000000 47<BR> 0.05836250
-.52918650 0.00000000 48<BR> 0.06670000
-.53335600 0.00000000 49<BR> 0.07503750
-.53752550 0.00000000 50<BR> 0.08337500
-.54169500 0.00000000 51<BR> 0.09171250
-.54586450 0.00000000 52<BR> 0.10005000
-.55003400 0.00000000 53<BR> 0.10838750
-.55420350 0.00000000 54<BR> 0.11672500
-.55837300 0.00000000 55<BR> 0.12506250
-.56254250 0.00000000 56<BR> 0.13340000
-.56671200 0.00000000 57<BR> 0.14173750
-.57088150 0.00000000 58<BR> 0.15007500
-.57505100 0.00000000 59<BR> 0.15841250
-.57922050 0.00000000 60<BR> 0.16675000
-.58339000 0.00000000 61<BR> 0.17508750
-.58755950 0.00000000 62<BR> 0.18342500
-.59172900 0.00000000 63<BR> 0.19176250
-.59589850 0.00000000 64<BR> 0.20010000
-.60006800 0.00000000 65<BR> 0.20843750
-.60423750 0.00000000 66<BR> 0.21677500
-.60840700 0.00000000 67<BR> 0.22511250
-.61257650 0.00000000 68<BR> 0.23345000
-.61674600 0.00000000 69<BR> 0.24178750
-.62091550 0.00000000 70<BR> 0.25012500
-.62508500 0.00000000 71<BR> 0.25846250
-.62925450 0.00000000 72<BR> 0.26680000
-.63342400 0.00000000 73<BR> 0.27513750
-.63759350 0.00000000 74<BR> 0.28347500
-.64176300 0.00000000 75<BR> 0.29181250
-.64593250 0.00000000 76<BR> 0.30015000
-.65010200 0.00000000 77<BR> 0.30848750
-.65427150 0.00000000 78<BR> 0.31682500
-.65844100 0.00000000 79<BR> 0.32516250
-.66261050 0.00000000 80<BR> 0.33350000
-.66678000 0.00000000 81<BR> 0.32516250
-.65011050 0.00000000 82<BR> 0.31682500
-.63344100 0.00000000 83<BR> 0.30848750
-.61677150 0.00000000 84<BR> 0.30015000
-.60010200 0.00000000 85<BR> 0.29181250
-.58343250 0.00000000 86<BR> 0.28347500
-.56676300 0.00000000 87<BR> 0.27513750
-.55009350 0.00000000 88<BR> 0.26680000
-.53342400 0.00000000 89<BR> 0.25846250
-.51675450 0.00000000 90<BR> 0.25012500
-.50008500 0.00000000 91<BR> 0.24178750
-.48341550 0.00000000 92<BR> 0.23345000
-.46674600 0.00000000 93<BR> 0.22511250
-.45007650 0.00000000 94<BR> 0.21677500
-.43340700 0.00000000 95<BR> 0.20843750
-.41673750 0.00000000 96<BR> 0.20010000
-.40006800 0.00000000 97<BR> 0.19176250
-.38339850 0.00000000 98<BR> 0.18342500
-.36672900 0.00000000 99<BR> 0.17508750
-.35005950 0.00000000 100<BR> 0.16675000
-.33339000 0.00000000 101<BR> 0.15841250
-.31672050 0.00000000 102<BR> 0.15007500
-.30005100 0.00000000 103<BR> 0.14173750
-.28338150 0.00000000 104<BR> 0.13340000
-.26671200 0.00000000 105<BR> 0.12506250
-.25004250 0.00000000 106<BR> 0.11672500
-.23337300 0.00000000 107<BR> 0.10838750
-.21670350 0.00000000 108<BR> 0.10005000
-.20003400 0.00000000 109<BR> 0.09171250
-.18336450 0.00000000 110<BR> 0.08337500
-.16669500 0.00000000 111<BR> 0.07503750
-.15002550 0.00000000 112<BR> 0.06670000
-.13335600 0.00000000 113<BR> 0.05836250
-.11668650 0.00000000 114<BR> 0.05002500
-.10001700 0.00000000 115<BR> 0.04168750
-.08334750 0.00000000 116<BR> 0.03335000
-.06667800 0.00000000 117<BR> 0.02501250
-.05000850 0.00000000 118<BR> 0.01667500
-.03333900 0.00000000 119<BR> 0.00833750
-.01666950 0.00000000 120<BR> 0.00000000
0.00000000 0.00000000 121<BR></FONT></DIV>
<DIV><FONT size=2>--<BR></FONT><FONT size=2></DIV></FONT>
<DIV><FONT size=2>Message: 3<BR>Date: Wed, 15 Jun 2011 14:11:42 +0300<BR>From:
"yccheng.nju" <<A
href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</A>><BR>Subject:
Re: [Pw_forum] graphene phonon dispersion<BR>To: PWSCF Forum <<A
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A>><BR>Cc: yhho <<A
href="mailto:yhho@pub.iams.sinica.edu.tw">yhho@pub.iams.sinica.edu.tw</A>><BR>Message-ID:
<<A
href="mailto:4DF8936E.7090107@gmail.com">4DF8936E.7090107@gmail.com</A>><BR>Content-Type:
text/plain; charset="big5"<BR><BR>>Why dont you show us your input file for
matdyn.x ? I think it is due to<BR>>the wrong q-point
setting.<BR></FONT></DIV>
<DIV><FONT size=2>>On 15/06/11 12:28, yhho wrote:<BR>> Dear all,<BR>> I
have tried many different way as I saw on pw_forum<BR>> but I still can't get
a good result which is similar to tthe figure<BR>> from paper I
found.<BR>> In this figure, red line is what I got and gray line is from
reference<BR>> ref: *Physics Reports*<BR>> <<A
href="http://www.sciencedirect.com/science/journal/03701573>*Volume">http://www.sciencedirect.com/science/journal/03701573>*Volume</A>
409,<BR>> Issue 2*<BR>> <<A
href="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">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</A>>*,<BR>>
March 2005, Pages 47-99*<BR>> <A
href="http://imageshack.us/photo/my-images/853/c2phdosvc1.jpg/">http://imageshack.us/photo/my-images/853/c2phdosvc1.jpg/</A><BR>>
I also found another paper shows a little different phonon dispersion<BR>>
figure of graphite:<BR>> red line is my result and gray line is from
reference<BR>> ref: *10.1103/PhysRevLett.92.075501*<BR>> <A
href="http://imageshack.us/photo/my-images/851/c2phdosvc3.jpg/">http://imageshack.us/photo/my-images/851/c2phdosvc3.jpg/</A><BR>>
I have no idea to improve this<BR>> because I have tried vc-relax and relax
and the structure didn't<BR>> change a lot due to that.<BR>> And I also
tried increasing q-points, there's no much different from<BR>> the fewer
q-points results.<BR>> Please give me some suggestion. Thanks very
much.<BR>> *input file*<BR>> *(scf.in)*<BR>> &control<BR>>
calculation ='scf'<BR>> restart_mode ='from_scratch'<BR>> pseudo_dir
='/lustre/lwork/dyyang/bin/espresso-4.0.3/pseudo/'<BR>> outdir ='./'<BR>>
prefix ='AuC'<BR>> /<BR>> &system<BR>> ibrav =0<BR>> celldm(1)=
4.6514<BR>> nat = 2 ,<BR>> ntyp = 1 ,<BR>> ecutwfc = 24.0,<BR>>
ecutrho = 240.0,<BR>> occupations ='smearing',<BR>> degauss= 0.02<BR>>
/<BR>> &electrons<BR>> diagonalization= 'david'<BR>> conv_thr =
1.0d-12<BR>> mixing_beta = 0.7<BR>> /<BR>> ATOMIC_SPECIES<BR>> C
12.0107 C.pz-rrkjus.UPF<BR>> CELL_PARAMETERS (alat)<BR>> 0.984533834
0.000000000 0.000000000<BR>> -0.492266917 0.852631311 0.000000000<BR>>
0.000000000 0.000000000 5.328569075<BR>> ATOMIC_POSITIONS {crystal}<BR>> C
0.481112321 1.128944752 0.517391300<BR>> C 0.814471461 0.795556146
0.517391309<BR>> K_POINTS<BR>> 7<BR>> 0.0000000 0.0000000 0.0000000
0.1250000<BR>> 0.0000000 0.2932100 0.0000000 0.2500000<BR>> 0.0000000
-0.5864199 0.0000000 0.1250000<BR>> 0.2539273 0.1466050 0.0000000
0.5000000<BR>> 0.2539273 0.4398150 0.0000000 0.5000000<BR>> -0.5078546
-0.2932100 0.0000000 0.2500000<BR>> -0.5078546 0.0000000 0.0000000
0.2500000<BR>> (*ph.in*)<BR>> phonons of AuC<BR>> &inputph<BR>>
tr2_ph=1.0d-12,<BR>> ldisp=.true.,<BR>> nq1=4, nq2=4, nq3=1<BR>>
amass(1)= 12.0107<BR>> prefix='AuC',<BR>> outdir='./'<BR>>
fildyn='AuC.dyn',<BR>> /<BR>> --<BR>> Yu-Han Ho<BR>> Research
Assistant<BR>> Institute of Atomic and Molecular Sciences(IAMS),
lab503<BR>> No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617, Taiwan<BR>> Tel:
886-2-2362-0212<BR></DIV></FONT></FONT></DIV></BODY></HTML>