<div dir="ltr">In the pw.x output you can find:<div><br><div>- a first block of k-points (the one from which you copied the reported line) that are in 2pi/alat units (as explicitly stated</div><div>in the line you copied). That means that they are CARTESIAN COORDINATES (so k^2 = kx^2 + ky^2 + kz^2), </div><div>but scaled by 2pi/a. So you compute |k| and multiply it by this factor (bewareL if you use a in Angstrom you'll get |k| in Ang^-1,</div><div>if you use a in a.u. you' get |k| in a.u.^-1)</div><div><br></div><div>- a second block of k-points that are in crystal coordinates, that means that they are the components along the reciprocal</div><div>lattice vectors (listed in the section "reciprocal axes").It's if you take these ones that you cannot compute |k| by summing the</div><div>squares of the individual components</div><div><br></div><div>Giovanni<br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0)">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204)" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno gio 17 ott 2024 alle ore 21:43 Md. Jahid Hasan Sagor <<a href="mailto:md.sagor@maine.edu">md.sagor@maine.edu</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(12,13,14)">Hi,</p><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(12,13,14)">I want to calculate the magnitude of k point(in Brillouin zone) of graphene which has a hexagonal unit cell. The lattice parameters of graphene are given below:</p><pre style="margin-top:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;vertical-align:baseline;box-sizing:inherit;width:auto;max-height:600px;overflow:auto;color:rgb(12,13,14)"><code style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;vertical-align:baseline;box-sizing:inherit;background-color:transparent;white-space:inherit"> &CONTROL
     calculation = <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">'scf'</span>
     /
     &SYSTEM
                 ibrav = <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">4</span>
                     a = <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">2.46639</span>
                     c = <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">18</span>
    ATOMIC_SPECIES
    C <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">12.0107</span> C.upf
    ATOMIC_POSITIONS (crystal)
    C  <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.333333333</span>  <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.666666666</span>  <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.000000000</span>
    C  <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.666666666</span>  <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.333333333</span>  <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.000000000</span>
    K_POINTS (automatic)
    <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">35</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">35</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">1</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0</span> <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0</span>
</code></pre><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(12,13,14)">ibrav 4 has the following lattice vectors.</p><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(12,13,14)"><a href="https://i.sstatic.net/jckbH7Fd.png" rel="nofollow noreferrer" style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;vertical-align:baseline;box-sizing:inherit" target="_blank"><img src="https://i.sstatic.net/jckbH7Fd.png" alt="enter image description here" style="margin: 0px; padding: 0px; border: 0px; font-style: inherit; font-variant: inherit; font-weight: inherit; font-stretch: inherit; line-height: inherit; font-family: inherit; font-size-adjust: inherit; font-kerning: inherit; font-feature-settings: inherit; vertical-align: bottom; box-sizing: inherit; max-width: 100%;"></a></p><p style="margin:0px 0px 1.1em;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(12,13,14)">If I open the scf.out and choose a k point (as follows)</p><pre style="margin-top:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;vertical-align:baseline;box-sizing:inherit;width:auto;max-height:600px;overflow:auto;color:rgb(12,13,14)"><code style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;vertical-align:baseline;box-sizing:inherit;background-color:transparent;white-space:inherit">cart. coord. <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">in</span> units 2pi/alat  
k(   <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">44</span>) = (   <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.3000000</span>   <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.5773503</span>   <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.0000000</span>), wk =   <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;font-family:inherit;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:13px;vertical-align:baseline;box-sizing:inherit">0.0300000</span>
</code></pre><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(12,13,14)">How can I calculate the magnitude of the |k| in the hexagonal reciprocal unit cell? considering that I know the value of (kx, ky, 0). The lattice is a parallelogram so that |k| does NOT simply equal to sqrt(kx^2+ky^2), right?<br><br>Best</p><p style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;line-height:inherit;font-family:-apple-system,BlinkMacSystemFont,"Segoe UI Adjusted","Segoe UI","Liberation Sans",sans-serif;font-size-adjust:inherit;font-kerning:inherit;font-feature-settings:inherit;font-size:15px;vertical-align:baseline;box-sizing:inherit;clear:both;color:rgb(12,13,14)">M J Hasan<br>PhD Student<br>Mechanical Engineering<br>University of Maine</p></div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>