<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
As always use one initial guess and make a convergence check with
increasing ecutwfc, ecutrho.<br>
I think that it would be reasonable to start with the highest value
you find in the different pseudopotential files.<br>
Thus, ecutwfc=46, ecutrho=391...<br>
<br>
<div class="moz-cite-prefix">On 02/26/2014 11:29 AM, raha khalili
wrote:<br>
</div>
<blockquote
cite="mid:CAC-SUbuwwa3mEvti=JhnTr2S84pXHjOOym=Z4EUo9D=X=r6tSQ@mail.gmail.com"
type="cite">
<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 moz-do-not-send="true"
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>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris
Tel: +33 (0) 1 442 77204
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@impmc.upmc.fr">Thomas.Brumme@impmc.upmc.fr</a></pre>
</body>
</html>