<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Do what every graduate student (or mature researcher, for that matter) should do: check the accuracy and robustness of your calculation wrt the relevant numerical parameters (PW basis set, k-point grid, and the like). SB<div><br><div><div>On 23 Sep 2014, at 22:51, Halima Zaari <<a href="mailto:halimazaari@gmail.com">halimazaari@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><div>Dear Quantum users</div><div>I tried to calculate the Bulk modulus B of BaF2 compound for 3 cubic phases, orthorhombic and hexagonal, using ev.x command, the cubic structure gives B = 50GPa the same for the hexagonal phase, while the orthorhombic structure does not exist. </div><div>B is underestimated compared to other publications (60GPa). can you comment this result?</div><div>cordially</div><div><br></div>-- <br><div dir="ltr"><font color="#ff0000" face="georgia, serif" style="color:rgb(136,136,136)">H.ZAARI</font><div><font color="#888888" face="georgia, serif"><br></font><div><font face="comic sans ms, sans-serif" color="#999999"><b><i>PhD Student in laboratory of magnetism and physics of high energy (LMPHE)</i></b></font></div>
<div><font face="comic sans ms, sans-serif" color="#999999"><b><i>Faculty of Sciences in Rabat - Morocco</i></b></font></div>
<div><font face="comic sans ms, sans-serif" color="#999999"><b><i>Email: <a href="mailto:halimazaari@gmail.com" target="_blank">halimazaari@gmail.com</a></i></b></font><font style="color:rgb(255,0,0);font-family:georgia,serif;text-decoration:underline"><br></font><br></div></div></div>
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<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="color: rgb(0, 0, 0); font-variant: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="margin: 0px; "><div style="margin: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA, Trieste - </span></font><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me/">http://stefano.baroni.me</a>, </span><span class="Apple-style-span" style="font-size: 12px; ">stefanobaroni (skype)</span></div><div style="margin: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></div></div></span></span></div></span></span></div></span><div><span style="font-size: 12px; ">Le monde ne sera sauvé, s'il peut l'être, que par des insoumis [André Gide]</span></div></div></div></div>
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