<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">What is difference between the frequencies computed at: i) P=0; ii) P=6.57 kbar; iii) 7 kbar? The answer to my question will imply that to yours. SB<div class=""><br class=""><div class="">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-variant-caps: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><span style="font-size: 12px;" class="">— <br class="">Stefano Baroni - SISSA, Trieste - <a href="http://stefano.baroni.me" class="">http://stefano.baroni.me</a>, stefanobaroni (Skype) <br class=""><br class="">If the prediction that an airplane can stay up depends on the difference between Riemann and Lebesgue integration, I don’t want to fly in it [Richard W. Hammings]<br class=""></span><br class=""><br class=""></div></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">On 20 Sep 2020, at 10:42, Mohad Abbasnejad <<a href="mailto:mohaddeseh.abbasnejad@gmail.com" class="">mohaddeseh.abbasnejad@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div class="">Hello Dear QE users<br class=""></div><div class="">I am studying the effect of pressure on the frequencies.</div><div class="">In the experimental article, the pressure on the solid has been reported to be 7 kbar.</div><div class=""><br class=""></div><div class="">When
I put this pressure (7 kbar) on my structure and let it relax, the final
pressure is calculated to be 6.57 kbar as the following. Therefore it is
not exactly 7 kbar.<br class=""></div><div class=""><br class=""></div><div class="">Computing stress (Cartesian axis) and pressure<br class=""><br class=""> total stress (Ry/bohr**3) (kbar) P= 6.57<br class=""> 0.00004467 0.00000000 -0.00000000 6.57 0.00 -0.00<br class=""> 0.00000000 0.00004467 -0.00000000 0.00 6.57 -0.00<br class=""> -0.00000000 -0.00000000 0.00004467 -0.00 -0.00 6.57</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">MY QUESTION: Which pressure should I report on my paper; 7 kbar or 6.57 kbar?</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Any comments would be appreciated.<br class=""><br class=""></div><div class="">Best regards<br class=""></div><div class="">Mohaddeseh<br class=""></div><br clear="all" class=""><br class="">-- <br class=""><div dir="ltr" class="gmail_signature">---------------------------------------------------------<br class="">Mohaddeseh Abbasnejad, <br class="">Assistant Professor of Physics,<br class="">Faculty of Physics, <br class="">Shahid Bahonar University of Kerman,<br class="">Kerman, Iran<br class="">P.O. Box 76169-133<br class="">Tel: +98 34 31322199<br class="">Fax: +98 34 33257434<br class="">Cellphone: +98 917 731 7514<br class="">E-Mail: <a href="mailto:mohaddeseh.abbasnejad@gmail.com" target="_blank" class="">mohaddeseh.abbasnejad@gmail.com</a><br class="">Website: <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank" class="">academicstaff.uk.ac.ir/moabbasnejad</a> <br class="">---------------------------------------------------------<br class=""><br class=""></div></div></div>
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