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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Dear Raha,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">I again refer you to Lorenzo’s comment to your previous question, however the answer is very clear!!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>raha khalili<br>
<b>Sent:</b> 26 February 2014 10:30<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> [Pw_forum] ecutwfc<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Daer PW users<o:p></o:p></p>
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<p class="MsoNormal">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.<o:p></o:p></p>
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<p class="MsoNormal">S: Suggested minimum cutoff for wavefunctions: 18. Ry<br>
Suggested minimum cutoff for charge density: 77. Ry<br clear="all">
<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">N: Suggested minimum cutoff for wavefunctions: 39. Ry<br>
Suggested minimum cutoff for charge density: 263. Ry<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">H: Suggested minimum cutoff for wavefunctions: 46. Ry<br>
Suggested minimum cutoff for charge density: 221. Ry<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">C: Suggested minimum cutoff for wavefunctions: 37. Ry<br>
Suggested minimum cutoff for charge density: 317. Ry<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Au: Suggested minimum cutoff for wavefunctions: 27. Ry<br>
Suggested minimum cutoff for charge density: 391. Ry<o:p></o:p></p>
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<p class="MsoNormal">What is the best ecutwfc and ecutrho for such system?<o:p></o:p></p>
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<p class="MsoNormal">Best Regards<o:p></o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal">Khadije Khalili<o:p></o:p></p>
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<p class="MsoNormal">Ph.D Student of Solid-State Physics<o:p></o:p></p>
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<p class="MsoNormal">Department of Physics<o:p></o:p></p>
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<p class="MsoNormal">University of Mazandaran<o:p></o:p></p>
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<p class="MsoNormal">Babolsar, Iran<o:p></o:p></p>
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<p class="MsoNormal"><a href="mailto:kh.khalili@stu.umz.ac.ir" target="_blank">kh.khalili@stu.umz.ac.ir</a><o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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