<div dir="ltr"><div><div><br clear="none"><font>Firstly, i<span lang="en"><span> have</span> <span>to say</span> <span>thank you very much for your helps.</span></span><br></font></div><font>So sorry for too many questions. I changed the pseudopotentials to nonrelativistic, except Au: H.pz-rrkjus.UPF, ... . Therefore, my first ecutwfc and ectrho will be 27 and 378, respectively. I am in right way?<br>
<br></font></div><font>Raha</font></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Feb 26, 2014 at 2:50 PM, Bertrand SITAMTZE <span dir="ltr"><<a href="mailto:siyouber@yahoo.fr" target="_blank">siyouber@yahoo.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:14pt;font-family:times new roman,new york,times,serif">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:
<a href="mailto:siyouber@yahoo.fr" target="_blank">siyouber@yahoo.fr</a><br> <a href="mailto:Bertrand.Sitamtze@univ-lemans.fr" target="_blank">Bertrand.Sitamtze@univ-lemans.fr</a><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"> <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"> Le Mercredi 26 février 2014 12h00, raha khalili <<a href="mailto:khadije.khalili@gmail.com" target="_blank">khadije.khalili@gmail.com</a>> a écrit :<br> </font> </div> <div><div>
<div class="h5"><div><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" href="mailto:kh.khalili@stu.umz.ac.ir" target="_blank">kh.khalili@stu.umz.ac.ir</a></div>
<div> </div></div>
</div></div></div></div></div><br></div></div><div class="">_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br></div></div> </div> </div> </div> </div></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <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 href="mailto:kh.khalili@stu.umz.ac.ir" target="_blank">kh.khalili@stu.umz.ac.ir</a></div><div> </div></div>
</div>