<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt">Dear Khadije,<br><br>Usually, for US pseudopotentials, the charge density cutoff is 6 to 12 times the wavefunctions cutoff. <br>The final value to be considered being dictated by the hardest pseudopotential in your list. For your Au pseudopotential, you should use something like ecutrho=14*ecutwfc which will be CPU consuming because the other pseudopotentials require less.<br>Therefore, either you use such value for ecutrho, or you search for another pseudopotentials for C and Au. Whatever the case, a convergence test is welcomed!<br><br>Bertrand<br><div> <span style="font-size:13px;"><span style="font-family:garamond, new york, times, serif;"><br><span style="color:rgb(115, 115, 115);">******CURRENT ADDRESS<br>IMMM, UMR CNRS 6283<br> Université du Maine<br>Le Mans, France<br>Tél: +33 6 67 61 52 15<br>e-mail:
siyouber@yahoo.fr<br> Bertrand.Sitamtze@univ-lemans.fr<br></span>*******************************</span><span style="font-family:garamond, new york, times, serif;">*********</span></span><span style="font-size:13px;"><span style="font-family:garamond, new york, times, serif;"></span></span></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: times new roman, new york, times, serif; font-size: 14pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> Le Mercredi 26 février 2014 12h00, raha khalili <khadije.khalili@gmail.com> a écrit :<br> </font> </div> <div class="y_msg_container"><div id="yiv6232704489"><div dir="ltr"><div><div>Daer PW users<br><br></div>I'm doing calculations on a system consist of 5 atoms. In their
<b>ultrasoft pseudopotential</b> files are suggested different minimum ecutwfc and ecutrho.<br></div>S: Suggested minimum cutoff for wavefunctions: 18. Ry<br>
Suggested minimum cutoff for charge density: 77. Ry<br clear="all"><div><div><div><br></div><div>N: Suggested minimum cutoff for wavefunctions: 39. Ry<br> Suggested minimum cutoff for charge density: 263. Ry<br><br>
</div><div>H: Suggested minimum cutoff for wavefunctions: 46. Ry<br> Suggested minimum cutoff for charge density: 221. Ry<br><br></div><div>C: Suggested minimum cutoff for wavefunctions: 37. Ry<br> Suggested minimum cutoff for charge density: 317. Ry<br>
<br></div><div>Au: Suggested minimum cutoff for wavefunctions: 27. Ry<br> Suggested minimum cutoff for charge density: 391. Ry<br><br></div><div>What is the best ecutwfc and ecutrho for such system?<br></div><div>Best Regards<br>
</div><div>-- <br><div dir="ltr"><div>Khadije Khalili</div><div>Ph.D Student of Solid-State Physics</div><div>Department of Physics</div><div>University of Mazandaran</div><div>Babolsar, Iran</div><div><a rel="nofollow" ymailto="mailto:kh.khalili@stu.umz.ac.ir" target="_blank" href="mailto:kh.khalili@stu.umz.ac.ir">kh.khalili@stu.umz.ac.ir</a></div>
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