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<div class="moz-cite-prefix">Dear Abualnaja ,<br>
<br>
how did you chose the smearing and k-point combination ?<br>
your degauss (0.1 Ry =1.36 eV) looks huge to me, while your
k-point grid looks very dense.<br>
mp smearing is a good choice for *real* metals (with a
significant dos(e_F)) even if someone would favor mv smearing. I
think that in the case of graphene with vanishing dos(e_F) the
simpler gaussian broadening should be fine and possibly
preferable.<br>
<br>
stefano<br>
<br>
<br>
On 21/04/2016 20:32, Abualnaja, Faris wrote:<br>
</div>
<blockquote
cite="mid:DB4PR06MB2537114CA41EBC0F1672C30D26E0@DB4PR06MB253.eurprd06.prod.outlook.com"
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<p>Apologies all in the q2r and matdyn files zasr and asr should
both be 'simple' and NOT 'crystal'</p>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
<a class="moz-txt-link-abbreviated" href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>
<a class="moz-txt-link-rfc2396E" href="mailto:pw_forum-bounces@pwscf.org"><pw_forum-bounces@pwscf.org></a> on behalf of Abualnaja,
Faris <a class="moz-txt-link-rfc2396E" href="mailto:f.abualnaja15@imperial.ac.uk"><f.abualnaja15@imperial.ac.uk></a><br>
<b>Sent:</b> 21 April 2016 16:42<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
<b>Subject:</b> [Pw_forum] Graphene Phonons Not Working</font>
<div> </div>
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<div>
<div id="divtagdefaultwrapper" style="font-size:12pt;
color:#000000; background-color:#FFFFFF;
font-family:Calibri,Arial,Helvetica,sans-serif">
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">To whom it may concern,</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><br>
</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">I've been having trouble lately trying
to produce graphene phonon dispersion plots. I am
currently using quantum-espresso/5.0.2. I ran an scf
calculation using an LDA norm conserving pseudo
potential (C.pz-vbc.UPF). I found an optimised lattice
parameter of 4.698 (Bohr) using a vc-relax calculation.
I then ran an scf with the optimised lattice parameter
and ecutwfc. I then proceeded onto producing a band
structure with the following k-points in units of 2pi/a
(Gamma (0,0,0) - K (0.33333, 0.57735027, 0) - M (0.5,
0.28867513, 0)). The band structure agrees with
literature, where the dirac points meet at the K point.
I then moved on to calculating the phonon at each k (or
q) point. I ran the scf calculation once again in a new
directory, I ran the phonon at gamma, K, and M. the
results seemed to agree with literature. However, when I
ran the phonon dispersion calculation, the results go
all over the place. The gamma k and m points are the
same but the curve is not expected. Obviously, after
running the ph.x I ran a q2r.x calculation, followed by
a matdyn.x calculation. To be clear I checked my
k-points, I checked the k-path, the mp grid I used was
12x12x1 when calculating the phonon dispersion and
48x48x1 when running an scf calculation. Also, to
clarify I did the tutorial for Al and Si and produced
correct plots. Below are my input files:</p>
<p style="font-size:16px;
font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">
------------------------------------------------------------------------------------------------------------------------------------</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">-------- SCF
---------------------------------------------------------------------------------------------------------------------</p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">&CONTROL</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> prefix = 'graphene'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> pseudo_dir =
'/home/fa2215/bin/upf_files'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> calculation = 'scf'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> restart_mode = 'from_scratch'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> verbosity = 'high'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> tprnfor = .TRUE.</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> tstress = .TRUE.</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> etot_conv_thr = 1.0D-4</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> forc_conv_thr = 1.0D-3</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> nstep = 50000</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> wf_collect = .TRUE.</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">/</span></p>
<p class="x_p2"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"></span><br>
</p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">&SYSTEM</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> ibrav = 4</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> celldm(1) = 4.698</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> celldm(3) = 18.616</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> nat = 2</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> ntyp = 1</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> nbnd = 10</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> ecutwfc = 110</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> ecutrho = 440</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> occupations = 'smearing'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> smearing = 'mp'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> degauss = 0.1</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">/</span></p>
<p class="x_p2"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"></span><br>
</p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">&ELECTRONS</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> diagonalization = 'david'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> electron_maxstep = 1000</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> conv_thr = 1.0e-8</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> mixing_beta = 0.3</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">/</span></p>
<p class="x_p2"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"></span><br>
</p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">ATOMIC_SPECIES</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> C 12.01 C.pz-vbc.UPF</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">ATOMIC_POSITIONS crystal</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> C 0.6666666666
0.3333333333 0.0000000000</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> C 0.3333333333
0.6666666666 0.0000000000</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">K_POINTS (automatic)</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">48 48 1 0 0 0</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">------------------------------------------------------------------------------------------------------------------------------------</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols"></span></p>
<p style="font-size:16px;
font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">
------------------------------------------------------------------------------------------------------------------------------------<br>
</p>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<p
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">
------------------------------------------------------------------------------------------------------------------------------------</p>
</div>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">------ PHONON ---------------------------------------------------------------------------------------------------------------------</span><br>
</p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">Phonon Dispersion of graphene</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> &inputph</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> tr2_ph=1.0d-12</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> ldisp=.true.</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> nq1=12 nq2=12 nq3=1</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> prefix='graphene'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> amass(1)=12.01</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">
outdir='/work/fa2215/Computational_Data/Graphene/Flat_Graphene/NM_PZ_LDA/Phonon_Calc/Disp/Disp2'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> fildyn='graphene.dyn'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> /</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">------------------------------------------------------------------------------------------------------------------------------------</span><br>
</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols"></span></p>
<p style="font-size:16px;
font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">
------------------------------------------------------------------------------------------------------------------------------------<br>
</p>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<p
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">
------------------------------------------------------------------------------------------------------------------------------------</p>
</div>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">----------- Q2R --------------------------------------------------------------------------------------------------------------------<br>
</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols"></span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">&input</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> fildyn='graphene.dyn',
zasr='crystal', flfrc='graphene.fc'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">/</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">-</span>-----------------------------------------------------------------------------------------------------------------------------------</p>
<p style="font-size:16px;
font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">
------------------------------------------------------------------------------------------------------------------------------------</p>
<p style="font-size:16px;
font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">
------------------------------------------------------------------------------------------------------------------------------------</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">-------- MATDYN -------------------------------------------------------------------------------------------------------------------<br>
</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols"></span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">&input</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> asr='crystal' </span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> amass(1)=12.01</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> flfrc='graphene.fc'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> flfrq='graphene.freq'</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1">/</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> 219</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> 0.000000 0.000000 0.000000
1.0</span></p>
<p class="x_p1"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">
<span class="x_s1"> :
: : :</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><span
style="font-family:Calibri,Arial,Helvetica,sans-serif,'Apple
Color Emoji','Segoe UI Emoji',NotoColorEmoji,'Segoe UI
Symbol','Android Emoji',EmojiSymbols">------------------------------------------------------------------------------------------------------------------------------------</span><br>
</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><br>
</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">So to recap my procedure was as follows:</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><br>
</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">scf</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">phonon disp</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">q2r</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">matdyn</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><br>
</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">Let me know if anything is unclear and
thank you for your help!</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><br>
</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">Best,</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px"><br>
</p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">Faris</p>
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