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Yes Abdesalem it's clear thank you.</div>
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<span style="color:black !important;font-size:12pt;background-color:white !important" class="ContentPasted0">Salma NAIMI</span><span style="color:black !important;font-size:12pt;background-color:white !important" class="ContentPasted0"><br>
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<span style="color:black !important;font-size:12pt;background-color:white !important" class="ContentPasted0">PhD student-Mohamed 5 University-Rabat</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Abdeslam Houari via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Wednesday, February 22, 2023 9:06 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Why is my ev.x gave wrong calculations of equilibrium volume?</font>
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<div dir="ltr" data-setdir="false">The equilibrium volume V0 given by the code is for the unit cell (per formula unit)</div>
<div dir="ltr" data-setdir="false">The one you give, call it V, is the volume of the conventional cubic cell (V =4 * V0 )</div>
<div dir="ltr" data-setdir="false">I hope it's clear !<br>
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<div style="text-align:left; font-family:sans-serif; font-size:13px"><font size="2" style="font-family:lucida console,sans-serif">=============================</font><font size="2">========<br style="font-family:lucida console,sans-serif">
<font style="font-family:lucida console,sans-serif">Abdesalem HOUARI</font><br style="font-family:lucida console,sans-serif">
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<font style="font-family:lucida console,sans-serif">Department of physics, Theoretical Physics Laboratory</font><br style="font-family:lucida console,sans-serif">
<font style="font-family:lucida console,sans-serif"><a>University of Bejaia</a>-06000. Algeria</font><font style="font-family:lucida console,sans-serif">.</font><br style="font-family:lucida console,sans-serif">
<font style="font-family:lucida console,sans-serif">E-mail: <span style="text-decoration-line:underline; text-decoration-style:solid; text-decoration-color:currentcolor"><a>abdeslam.houari@univ-bejaia.dz</a></span> &
<a>habdslam@yahoo.fr</a></font><br style="font-family:lucida console,sans-serif">
<font style="font-family:lucida console,sans-serif"><span style="text-decoration-line:underline; text-decoration-style:solid; text-decoration-color:currentcolor; background-color:rgb(0,0,255); font-style:italic"></span></font><a href="https://sites.google.com/site/houariabdeslam/homepage" rel="nofollow" target="_blank" style="font-family:lucida console,sans-serif">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:lucida console,sans-serif">
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<div>On Wednesday, 22 February 2023, 12:59:54 pm GMT+1, Stefano Baroni <baroni@sissa.it> wrote:
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<div>There is nothing wrong in the result. It’s your expectations that are wrong. Divide your expected volume by the value given the code and explain why … SB<br clear="none">
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<div>Stefano Baroni, Trieste -- swift message written and sent on the go</div>
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<blockquote type="cite">Il giorno 22 feb 2023, alle ore 12:37, NAIMI SALMA <salma_naimi@um5.ac.ma> ha scritto:<br clear="none">
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<span class="x_ydp9f22a063yiv5054287017x_elementToProof x_ydp9f22a063yiv5054287017ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">I used ev.x tool to get the equation
of state of my zincblende material by using an input file that contains a column of lattice parameters and a second column of the corresponding total energies.</span></div>
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In the obtained output file the equilibruim lattice parameter a0 = 6.09174 Ang and the equilibruim volume V0 = 56.51 A^3 . And that`s wrong because the equilibruim volume should be V0 = 6.09174^3 = 226.060184202 A^3 .</div>
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You can find attached the output file of my Birch-Murnaghen equation and the way that I followed to respond to the questions when running ev.x.<br class="x_ydp9f22a063yiv5054287017ContentPasted0" clear="none">
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Can you clarify my doubts, please! Thank you<br class="x_ydp9f22a063yiv5054287017ContentPasted0" clear="none">
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Salma NAIMI</div>
<span class="x_ydp9f22a063yiv5054287017x_elementToProof x_ydp9f22a063yiv5054287017x_ContentPasted0 x_ydp9f22a063yiv5054287017x_ContentPasted1 x_ydp9f22a063yiv5054287017x_ContentPasted2 x_ydp9f22a063yiv5054287017x_ContentPasted3 x_ydp9f22a063yiv5054287017ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">PhD
student-Mohamed 5 University-Rabat</span><br clear="none">
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<div><Screenshot from 2023-02-22 12-14-27.png></div>
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<span>_______________________________________________</span>
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