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<p>Dear DR. Mahmoud</p>
<p>Thanks a lot for your kind reply.</p>
<p>However, even the the last result of pressure is still away from
the target pressure.</p>
<p>Neverthless, when running the same calculation for different
compound, I see that the target and calculated pressures are
almost identical !!!!.</p>
<p>So, what do you think??</p>
<p>kind regards. <br>
</p>
<div class="moz-cite-prefix">On ٢١/١/٢٠٢٤ ١٢:٠٥, Mpayami via users
wrote:<br>
</div>
<blockquote type="cite" cite="mid:a61a05d277e8e7bf552a491dd2b0dcd9@aeoi.org.ir">
<div class="iw_mail" dir="auto" style="font-size: 13px;">Dear Dr.
Tarek Hammad
<div><br>
</div>
<div>Hi.</div>
<div>According to your report, the result is correct.</div>
<div>The early pressures are different from the target one
because the lattice constants are not appropriate to the
target pressure. So they vary until the last step to match the
target pressure.</div>
<div> <br>
</div>
Bests,<br>
<div>Mahmoud Payami
<div>NSTRI, AEOI</div>
<div>Tehran, Iran</div>
<div>Email: <a class="moz-txt-link-abbreviated" href="mailto:mpayami@aeoi.org.ir">mpayami@aeoi.org.ir</a></div>
<div>Phone: +98(0)2182066504</div>
<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: Tarek Hammad (<a href="mailto:Hammad_Tarek@hotmail.com" style="font-family: Helvetica, sans-serif; font-size: 12px; font-weight: 300; line-height: 150%; color: rgb(0, 136, 204); text-decoration: none;" moz-do-not-send="true" class="moz-txt-link-freetext">Hammad_Tarek@hotmail.com</a>)<br>
Date: 01/11/1402 11:19<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;" moz-do-not-send="true" class="moz-txt-link-freetext">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]
Target and calculated pressures</span></div>
<br>
<div>
<p>Dear team and users of QE</p>
<p>please, would you clarify the following situation for me:</p>
<p>I am running <em>qe+thermo_pw</em> to calculate
elastic_constants for simple <em>orthorhomb</em>ic
compound under some <em>target pressure</em>.</p>
<p>The problem is when checking the <em>output file</em> I
can see the pressure in each cycle is fairly different
than than the target pressure </p>
<p>until the last cycle!!!!!.</p>
<p>I so much need your opinion.</p>
<p>Thanks a lot in advance</p>
<p>Kind regards</p>
<p>Dr. Tarek Hammad.</p>
<p> <br>
</p>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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