<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto">The largest. SB<br><br><div id="AppleMailSignature">--<div>Stefano Baroni, Trieste -- swift message written and sent on the go</div></div><div><br>On 11 Sep 2018, at 08:31, Carina Backtorp <<a href="mailto:carinabacktorp@hotmail.com">carinabacktorp@hotmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p style="margin-top:0;margin-bottom:0">Hi,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I have a question regarding how to choose ecutwfc and ecutrho.</p>
<p style="margin-top:0;margin-bottom:0">When I check the pseudopotentials, there is a recommendation of which ecutwfc and ecutrho to choose.</p>
<p style="margin-top:0;margin-bottom:0">However, they may differ a lot between different kinds of atoms. For example for</p>
<p style="margin-top:0;margin-bottom:0">Li.pbe-s-kjpaw_psl. 1.0.0.UPF and O.pbe-n-kjpaw_psl.1.0.0.UPF:</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0"><span style="display: inline !important; float: none; background-color: transparent; color: rgb(0, 0, 0); font-family: Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size: 16px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">Li
: </span> ecutwfc= 103 Ry, ecutrho = 410 Ry</p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri,Helvetica,sans-serif;">O : 47 Ry, ecutrho = 327 Ry.</span></p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri,Helvetica,sans-serif;">So, when I have a system where I have both Li and O atoms, how shall I think. I know that one should try it out, </span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri,Helvetica,sans-serif;">but still: how is the rule of thumb?</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri,Helvetica,sans-serif;">Shall I go for the highest ecutwfc? And if so which ecutrho shall I use, as I understand it for the Oxygen the ecutrho needs to be 327/47 times higher than the
ecutwfc. If I choose ecutwfc=103, shall I then use 103*327/47?</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri,Helvetica,sans-serif;"><br>
</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri,Helvetica,sans-serif;">Kind regards,</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri,Helvetica,sans-serif;">Carina</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri,Helvetica,sans-serif;"><br>
</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="font-family: Calibri,Helvetica,sans-serif;"></span></p>
</div>
</div></blockquote><blockquote type="cite"><div><span>_______________________________________________</span><br><span>users mailing list</span><br><span><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a></span><br><span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></span></div></blockquote></body></html>