<div dir="auto">Dear Sir Lorenzo,<div dir="auto"><br></div><div dir="auto">Thank you.</div><div dir="auto"><br></div><div dir="auto">So basically, the correct way to tackle my problem is</div><div dir="auto"><br></div><div dir="auto">1. Do VCA for example in GaAs_(0.9)Sb_(0.1).</div><div dir="auto">2. Proceed with pw.x, ph.x and d3q x calculation</div><div dir="auto">3. Consider mass disorder in As and Sb in input.TK by setting isotopic_disorder=.true.</div><div dir="auto"><br></div><div dir="auto">This is now correct right?</div><div dir="auto"><br></div><div dir="auto">Thanks,</div><div dir="auto"><br></div><div dir="auto">Ken</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 9, 2022, 4:44 AM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>Hello Kenneth,</div><div>a very important factor in the thermal conductivity of such a compound would be the mass disorder of the B and C phase. This effect is not included in the simple calculation that you are doing.</div><div>The simple possible way to tackle this problem, and one that is actually implemented in the d3q codes, is to consider B and C as if they where two different isotopes.</div><br><div>In the input.TK file you set</div><div><span style="color:rgb(102,102,102)"><font style="font-family:"Quattrocento Sans","Helvetica Neue",Helvetica,Arial,sans-serif">isotopic_disorder = .true.</font></span></div><br><div>and then after the namelist you specify the "isotopes" by hand<span>:</span></div><div>ISOTOPES</div><div>A natural</div><div>B isotopes 2</div><div> mass_of_B (1-x)</div><div> mass_of_C x</div><br><div>For example, let's say your material is GaAs_(0.9)Sb_(0.1)</div><div>ISOTOPES</div><div> Ga natural</div><div> As isotopes 2</div><div> 74.922 0.9</div><div> 121.76 0.1</div><div>Masses are in Dalton units (mass of C^12 = 12)</div><br><br><br><br><div><u></u>--<br><span style="font-size:0.9em;color:gray">Lorenzo Paulatto - Paris<span></span></span><u></u></div><div>On Mar 8 2022, at 5:49 pm, kenneth senados <<a href="mailto:kenneth.senados@ustp.edu.ph" target="_blank" rel="noreferrer">kenneth.senados@ustp.edu.ph</a>> wrote:</div><blockquote><div><div>Dear qe and d3q experts,</div><div><br></div><div>I have a clarification with the d3q for thermal conductivity.</div><div><br></div><div>Supposed I have a system i.e., A2B1-xCx where A,B and C are atoms of a material and I did a VCA for this atom for x=0.2. </div><div><br></div><div>I then do a pw.x, then a ph.x then a d3q.x calculation to get the thermal k. Is it correct that the calculated k is for the A2B0.8C0.2?</div><div><br></div><div>What about if I include the isotope scattering? Do I specify also below </div><div><br></div><div>B isotopes 2</div><div> Mass(B) 0.8</div><div> Mass(C) 0.2</div><div><br></div><div>or is the input above not necessary?</div><div><br></div><div>Thanks,</div><div><br></div><div>Ken</div></div><br><div><span style="color:Black"><font size="3"><font style="font-family:Times New Roman">Disclaimer:</font></font></span></div><div><span style="color:Black"><font size="3"><font style="font-family:Times New Roman"><em>The information in this electronic message is privileged and confidential, intended only for use of the individual or entity named as addressee and recipient. If you are not the addressee indicated in this message (or responsible for delivery of the message to such person), you may not copy, use, disseminate or deliver this message. 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