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<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>
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<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;"></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;">------------------------------------------------------------------------------------------------------------------------------------</p>
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<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;">------ PHONON ---------------------------------------------------------------------------------------------------------------------</span><br>
</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"></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;"></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>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif, 'Apple Color Emoji', 'Segoe UI Emoji', NotoColorEmoji, 'Segoe UI Symbol', 'Android Emoji', EmojiSymbols;">
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<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;">----------- 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;"></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;">
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<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;">
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<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;">-------- 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;"></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>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><br>
</p>
<br>
<p></p>
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