<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body>"volume"<br>It's written quite explicitly in input_pw.txt<br><br><div class="gmail_quote">On February 16, 2023 7:48:54 a.m. GMT+01:00, Mpayami via users <users@lists.quantum-espresso.org> wrote:<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div class="iw_mail" dir="auto" style="font-size: 13px;">In other words, I would like to do a general (not cubic ibrav=1) vc-relax, with the constraint of keeping the space group. Just scale the axes uniformly.<div><br></div><div>Mahmoud<br></div><br><div><br></div><div class=""><div><br></div></div><div><br></div><div class="iw-reply-block" dir="LTR" style="font-size: 13px;font-family:Roboto, Tahoma, Helvetica, sans-serif;line-height:normal;"><div style="margin:0;font-family:Roboto, Tahoma, Helvetica, sans-serif;font-size:13px;font-weight:300;line-height:150%;letter-spacing:normal;color:#333333;"><div style="display:none;margin:0;font-family:Roboto, Tahoma, Helvetica, sans-serif;font-size:13px;font-weight:300;line-height:150%;letter-spacing:normal;color:#333333;">----- Original Message -----</div><hr style="width:100%;padding:0;margin:10px 0;color:#888888;background-color:#888888;border-color:#DDDDDD;" width="100%" size="1">From: Mpayami via users (<a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica, sans-serif; font-size: 12px; font-weight: 300; line-height: 150%; color: rgb(0, 136, 204); text-decoration: none;">users@lists.quantum-espresso.org</a>)<br>Date: 27/11/1401 08:18<br>To: Quantum ESPRESSO users Forum (<a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica, sans-serif; font-size: 12px; font-weight: 300; line-height: 150%; color: rgb(0, 136, 204); text-decoration: none;">users@lists.quantum-espresso.org</a>)<br>Subject: <span style="font-family:Helvetica, sans-serif;font-size:12px;font-weight:300;line-height:150%;color:#333;text-decoration:none;font-weight:bold;">[QE-users] cell_dofree</span></div><br><div><div class="iw_mail" dir="auto" style="font-size: 13px;"><div>Dear QE Users and Developers</div><div><br></div><div>Hi.</div><div>I would like to do a constrained vc-relax such that only celldm(1) moves but all other celldm(2), ..., celldm(6) keep fixed.</div><div>I did not find the case in "cell_dofree" or maybe I am confused with the explanations in DOC. Also I looked at init_dofree in Modules/cell_base.f90</div><div>and still confused.</div><div>Could anybody please help to identify the proper option?</div><div>Thanks in advance.</div><div><br></div><div>Best regards,</div><div><br><div>Mahmoud Payami</div><div>NSTRI, AEOI</div><div>Tehran, Iran</div><div>Email: <a href="mailto:mpayami@aeoi.org.ir">mpayami@aeoi.org.ir</a></div><div>Phone: +98(0)2182066504</div><div>------------------------------------</div></div></div><hr>_______________________________________________<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">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div></div>
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