<html><head></head><body><div class="ydp4b505b64yahoo-style-wrap" style="font-family:lucida console, sans-serif;font-size:13px;"><div><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></div><div><br></div><div class="ydp4b505b64signature"><div style="text-align:left;font-family:sans-serif;font-size:13px;"><font style="font-family:lucida console, sans-serif;" size="2">=============================</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;"><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;">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 style="font-family:lucida console, sans-serif;" href="https://sites.google.com/site/houariabdeslam/homepage" rel="nofollow" target="_blank">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">====================================</font><span style="font-family:lucida console, sans-serif;"></span></font><br></div></div></div>
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On Wednesday, 22 February 2023, 12:59:54 pm GMT+1, Stefano Baroni <baroni@sissa.it> wrote:
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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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<div style="font-family:Calibri, Arial, Helvetica, sans-serif;font-size:12pt;color:rgb(0, 0, 0);background-color:rgb(255, 255, 255);" class="ydp9f22a063yiv5054287017elementToProof">
<span style="font-family:Calibri, Arial, Helvetica, sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);" class="ydp9f22a063yiv5054287017x_elementToProof ydp9f22a063yiv5054287017ContentPasted0">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="ydp9f22a063yiv5054287017ContentPasted0" clear="none">
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Can you clarify my doubts, please! Thank you<br class="ydp9f22a063yiv5054287017ContentPasted0" clear="none">
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Salma NAIMI</div>
<span style="font-family:Calibri, Arial, Helvetica, sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);" class="ydp9f22a063yiv5054287017x_elementToProof ydp9f22a063yiv5054287017x_ContentPasted0 ydp9f22a063yiv5054287017x_ContentPasted1 ydp9f22a063yiv5054287017x_ContentPasted2 ydp9f22a063yiv5054287017x_ContentPasted3 ydp9f22a063yiv5054287017ContentPasted0">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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