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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Dear Marcelo,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Thank you for your comment. I am already familiar with setting such mesh points.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">But, specifying "k-point density" is somewhat better in cases you have relatively large lattice vector relaxations. Assigning just one value for the density (instead of 6 values for nk1 nk2 nk3 sk1 sk2 sk3) will take care of the number of k-points dynamically (in the course of relaxations).</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Bests,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Mahmoud</div>
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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: Marcelo Falcão de Oliveira via users <users@lists.quantum-espresso.org><br />
To: Mahmoud Payami Shabestari <mpayami@aeoi.org.ir>, Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br />
Date: Wed, 14 Dec 2022 15:06:58 -0300<br />
Subject: Re: [QE-users] on k-point mesh<br />
<div dir="ltr">Dear Mahmoud,
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<div> Use this command:</div>
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<div> K_POINT (automatic)</div>
<div> nk1 nk2 nk3 sk1 sk2 sk3</div>
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<div> From pw.x manual: </div>
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<dt style="color:rgb(0,0,0)"><tt style=""><font face="arial, sans-serif"><span class="gmail-flag" style="color:rgb(0,128,0);font-weight:bold">automatic</span> :</font></tt></dt>
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<font face="arial, sans-serif">automatically generated uniform grid of k-points, i.e,
generates ( nk1, nk2, nk3 ) grid with ( sk1, sk2, sk3 ) offset.</font></pre>
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<font face="arial, sans-serif">For further details see: <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1487" style="">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1487</a></font></pre>
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<font face="arial, sans-serif">Best regards,</font></pre>
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<div class="gmail_attr" dir="ltr">Em qua., 14 de dez. de 2022 às 13:43, Mahmoud Payami Shabestari via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> escreveu:</div>
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<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">Hi All.</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">I wonder if there is an option to specify the k-point mesh in BZ in the form of uniform k-point density.</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">Any comments is highly appreciated.</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)"> </div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">Bests,</div>
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<div id="m_-1530243928321933061signature" style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">
<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">Mahmoud Payami</div>
<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">NSTRI, AEOI, Tehran, Iran</div>
<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">Email: <a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a></div>
<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">Phone: +98 (0)21 82066504</div>
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<div class="gmail_signature" dir="ltr">
<div dir="ltr"><span style="font-size:12.8px">Marcelo Falcão de Oliveira</span><br style="font-size:12.8px" />
<span style="font-size:12.8px">Professor Associado</span><br style="font-size:12.8px" />
<span style="font-size:12.8px">Departamento de Engenharia de Materiais</span><br style="font-size:12.8px" />
<span style="font-size:12.8px">EESC - USP</span>
<div dir="ltr" style="font-size:12.8px">Av. João Dagnone, 1100, Jd. Sta Angelina</div>
<div dir="ltr" style="font-size:12.8px">CEP: 13563-120, São Carlos - SP - Brasil</div>
<span style="font-size:12.8px">e-mail: </span><a href="mailto:marcelo.falcao@usp.br" style="font-size:12.8px" target="_blank">marcelo.falcao@usp.br</a><br style="font-size:12.8px" />
<span style="font-size:12.8px">Fone: (16) 3373-9583</span><br style="font-size:12.8px" />
<span style="font-size:12.8px">Fax: (16) 3373-9590</span><br style="font-size:12.8px" />
<span style="font-size:12.8px">Agenda: </span><a href="http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week" style="font-size:12.8px" target="_blank">http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week</a></div>
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