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<p style="margin-top:0;margin-bottom:0">Hi,</p>
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<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>
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<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>
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<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>
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<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>
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