<div>Dear Vahid,</div><div> </div><div><div>If we use the default values of the <span style="background-color:#ffffff;color:#000000;float:none;font-family:'arial' , sans-serif;font-size:15px;font-style:normal;font-weight:400;text-decoration-style:initial;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">q_in_band_form</span> variables, then how do we find intermediate points between the points of high symmetry, as for example on this site <a href="https://www.afs.enea.it/buonocor/graphane-with-phonon.html" rel="noopener noreferrer" target="_blank">https://www.afs.enea.it/buonocor/graphane-with-phonon.html</a> ? Are intermediate points always needed, we noticed that in some examples they are missing.</div><div> </div><div><div>Thanks for the help.</div><div> </div><div>Evgeniy Sysoev</div></div><div> </div></div><div><br /></div><div><br /></div><div>30.03.2021, 17:28, "Vahid Askarpour" <vh261281@dal.ca>:</div><blockquote><div class="" style="word-wrap:break-word">
The coordinates of the high-symmetry points in matdyn.in should be in cartesian not crystal because you are specifying q_in_band_form=.true.
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<div class="">Cheers,</div>
<div class="">Vahid</div>
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<div class="">Vahid Askarpour<br class="" />
Department of physics and atmospheric science<br class="" />
Dalhousie University<br class="" />
Halifax, NS<br class="" />
CANADA<br class="" />
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<blockquote class="">
<div class="">On Mar 30, 2021, at 11:19 AM, Evgenii <<a class="" href="mailto:eisysoev4@stud.eltech.ru">eisysoev4@stud.eltech.ru</a>> wrote:</div>
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<span class="" style="font-size:12px;font-weight:bold">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div class="">Dear Quantum Espresso experts, </div>
<div class=""> </div>
<div class="">I am having trouble calculating the phonon bands of graphene.</div>
<div class=""> </div>
<div class="">First, I took the cif-file of the already relaxed graphite cell from the Materials Project site
<a class="" href="https://next-gen.materialsproject.org/">https://next-gen.materialsproject.org/</a> and made graphene cell from it by hand.</div>
<div class="">Then I relaxed the cell obtained with vc-relax and 12x12x1 k-point set.</div>
<div class="">I used the same parameters to perform a scf calculation:</div>
<div class=""> </div>
<div class="">&CONTROL</div>
<div class="">calculation='scf'</div>
<div class="">title='graphene'</div>
<div class="">prefix='graphene'</div>
<div class="">verbosity='high'</div>
<div class="">restart_mode='from_scratch'</div>
<div class="">nstep=1000</div>
<div class="">iprint=1</div>
<div class="">tstress=.true.</div>
<div class="">tprnfor=.true.</div>
<div class="">disk_io='default'</div>
<div class="">pseudo_dir = '/home/mxm2/Desktop/Graphene',</div>
<div class="">outdir='/home/mxm2/Desktop/Graphene/temp'</div>
<div class="">/</div>
<div class="">&SYSTEM</div>
<div class="">ibrav = 0,</div>
<div class="">celldm(1)=1.889726,</div>
<div class="">nat = 2,</div>
<div class="">ntyp = 1,</div>
<div class="">ecutwfc = 60.0 ,</div>
<div class="">ecutrho = 480.0 ,</div>
<div class="">/</div>
<div class="">&ELECTRONS</div>
<div class="">electron_maxstep = 1000,</div>
<div class="">conv_thr = 1.0d-12 ,</div>
<div class="">mixing_mode = 'plain' ,</div>
<div class="">mixing_beta = 0.7d0 ,</div>
<div class="">/</div>
<div class="">ATOMIC_SPECIES</div>
<div class="">C 12.011 C.pz-rrkjus.UPF</div>
<div class="">ATOMIC_POSITIONS (crystal)</div>
<div class="">C 0.<span class="1f1ea193f6735cf0wmi-callto">000000000</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000861580</span></div>
<div class="">C 0.<span class="1f1ea193f6735cf0wmi-callto">333333000</span> 0.<span class="1f1ea193f6735cf0wmi-callto">666667000</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000838420</span></div>
<div class="">CELL_PARAMETERS (alat)</div>
<div class=""> 2.<span class="1f1ea193f6735cf0wmi-callto">438515837</span> -0.<span class="1f1ea193f6735cf0wmi-callto">000000000</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000</span></div>
<div class=""> -1.<span class="1f1ea193f6735cf0wmi-callto">219257919</span> 2.<span class="1f1ea193f6735cf0wmi-callto">111816662</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000</span></div>
<div class=""> -0.<span class="1f1ea193f6735cf0wmi-callto">000000000</span> -0.<span class="1f1ea193f6735cf0wmi-callto">000000000</span> 19.<span class="1f1ea193f6735cf0wmi-callto">995916314</span></div>
<div class=""> </div>
<div class="">K_POINTS automatic</div>
<div class=""><span class="1f1ea193f6735cf0wmi-callto">12 12 1 0 0 0</span></div>
<div class=""> </div>
<div class="">Then, I run ph.in calculation:</div>
<div class=""> </div>
<div class="">&inputph</div>
<div class="">recover=.true.</div>
<div class="">tr2_ph=1.0d-14, </div>
<div class="">prefix='graphene',</div>
<div class="">ldisp=.true. </div>
<div class="">nq1=12, </div>
<div class="">nq2=12, </div>
<div class="">nq3=1, </div>
<div class="">amass(1)=12.011, </div>
<div class="">outdir='/home/mxm2/Desktop/Graphene/temp', </div>
<div class="">fildyn='graphene.dyn', </div>
<div class="">/</div>
<div class=""> </div>
<div class="">My q2r:</div>
<div class=""> </div>
<div class="">&input</div>
<div class="">fildyn='graphene.dyn',</div>
<div class="">zasr='simple',</div>
<div class="">flfrc='graphene.12x12x1.fc'</div>
<div class="">/</div>
<div class=""> </div>
<div class="">Matdyn input:</div>
<div class=""> </div>
<div class="">&input</div>
<div class="">asr='simple',</div>
<div class="">amass(1)=12.011,</div>
<div class="">flfrc='graphene.12x12x1.fc', </div>
<div class="">flfrq='graphene.disp.freq' </div>
<div class="">q_in_band_form=.true.,</div>
<div class="">/</div>
<div class="">4 ! number of q-points</div>
<div class="">0.000 0.000 0.000 10 ! gamma point</div>
<div class="">0.500 0.000 0.000 10 ! M</div>
<div class="">0.333 0.333 0.000 10 ! K</div>
<div class="">0.000 0.000 0.000 1 ! gamma point</div>
<div class=""> </div>
<div class="">Plotband:</div>
<div class=""> </div>
<div class="">graphene.disp.freq</div>
<div class="">0 1600</div>
<div class="">graphene.disp.freq.dat</div>
<div class="">graphene.disp.freq.ps</div>
<div class="">0</div>
<div class="">100 0</div>
<div class=""> </div>
<div class="">Why the phonon dispersion does not match the pictures from the papers and for calculations with e.g. 18x18x1 k-point and nq-point sets the output file of graphene.dyn1 look like:</div>
<div class=""> </div>
<div class="">Dielectric Tensor:</div>
<div class=""> </div>
<div class="">************************ 166.<span class="1f1ea193f6735cf0wmi-callto">332153320312</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000000</span></div>
<div class=""> 166.<span class="1f1ea193f6735cf0wmi-callto">332275390625</span>************************ 0.<span class="1f1ea193f6735cf0wmi-callto">000000000000</span></div>
<div class=""> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000000</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000000</span> 1.<span class="1f1ea193f6735cf0wmi-callto">116060253916</span></div>
<div class=""> </div>
<div class=""> Effective Charges E-U: Z_{alpha}{s,beta}</div>
<div class=""> </div>
<div class=""> atom # 1</div>
<div class=""> -<span class="1f1ea193f6735cf0wmi-callto">11117471</span>.<span class="1f1ea193f6735cf0wmi-callto">575740195811</span> -0.<span class="1f1ea193f6735cf0wmi-callto">002632206306</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000000</span></div>
<div class=""> -0.<span class="1f1ea193f6735cf0wmi-callto">002632205375-11117471</span>.<span class="1f1ea193f6735cf0wmi-callto">579664016142</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000000</span></div>
<div class=""> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000000</span> 0.<span class="1f1ea193f6735cf0wmi-callto">000000000000</span> -0.<span class="1f1ea193f6735cf0wmi-callto">003734609171</span></div>
<div class=""> </div>
<div class="">
<div class="">Also, what is the best way to set the lattice parameters, via Ibrav or CELL_PARAMETERS?</div>
</div>
<div class="">Any help is appreciated.</div>
<div class=""> </div>
<div class="">Best regards,</div>
<div class="">Evgeniy Sysoev.</div>
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<span id="5d6269b6be4d49e0cfc96bf333b4085cid:0B30C32A-4939-45E7-9E9F-5CE3D4B64253"><graphene.disp.freq.jpg></span>_______________________________________________<br class="" />
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