<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi Duy,<br><br>Thanks. I see it in the output, but I was not sure how the ecutrho is set for different PPs. If only one ecutrho in set in one calculation, it is not a good idea to use a mixture of PPs, since then if ecutrho is set to be N*ecutwfc, the same value is used for NC PP. <br><div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Vi<br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Duy Le <ttduyle@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Tue, May 31, 2011 10:29:36 AM<br><b><span
style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Using mixture of pseudo potential<br></font><br>
On Tue, May 31, 2011 at 1:11 PM, Vi Vo <<a ymailto="mailto:vovi47@yahoo.com" href="mailto:vovi47@yahoo.com">vovi47@yahoo.com</a>> wrote:<br>> Hi Pine,<br>><br>> Thank you. Yes, I know that I have to do different tests for ecutrho and<br>> ecutwfc, but my questions are different. I would like to know what is the<br>> default setting for ecutrho the code would assume. I restate my question as<br>> follows:<br>><br>> If I forgot to specify the ecutrho, what default value of ecutrho would the<br>> code assume for US PP? (I guess it still uses the default<br>> ecutrho=4*ecutwfc).<br>><br>> On the other hand, assuming I set the ecutrho=9*ecutwfc, does then the same<br>> value of ecutrho=8*ecutwfc also apply to NC PP, or does the value of<br>> ecutrho=4*ecutwfc will be used for NC PP.<br><br>If there is nothing changed, according to the QE manual, the default<br>factor of 4 does not depend on the
type of potential.<br>Also, there is only one ecutrho in a single calculation, and it is<br>written in the output (most of parameters can be found in the output).<br><br><br>><br>> Thank you,<br>><br>--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br><br>"Men don't need hand to do things"<br><br>> Vi<br>><br>><br>> ________________________________<br>> From: lucking-pine <<a ymailto="mailto:songsong19840614@gmail.com" href="mailto:songsong19840614@gmail.com">songsong19840614@gmail.com</a>><br>> To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> Sent: Mon, May 30, 2011 9:35:59 PM<br>> Subject: Re: [Pw_forum] Using mixture of pseudo potential<br>><br>> Hi,<br>> In my way,I usually test ecutrho = X*ecutwfc using scf or relax.I look the<br>>
result of total energy or enthalpy.<br>> Such as:<br>> 1.ecutwfc=47 ecutrho=400, total energy= -290.983<br>> 2.ecutwfc=47 ecutrho=380, total energy= -290.993<br>> So,I thought '2' is better than '1'.<br>><br>> Bests,<br>> Pine.<br>> 2011/5/31 Vi Vo <<a ymailto="mailto:vovi47@yahoo.com" href="mailto:vovi47@yahoo.com">vovi47@yahoo.com</a>><br>>><br>>> Dear All,<br>>><br>>> In my calculation, I used a mixture of pseudo potentials, ie.<br>>> norm-conserving pp (NC pp) for one element and ultrasoft pp (US pp) for<br>>> another. If I don't specify ecutrho in the input, what will be the default<br>>> value for ecutrho for the ultrasoft pp. I know that for NC pp, ecutrho =<br>>> 4*ecutwfc, but I do not know if the same value is used for US pp. On the<br>>> other hand, if I specify ecutrho = 8*ecutwfc, then does the same value apply<br>>> to the NC
pp.<br>>><br>>> Thank you very much,<br>>><br>>> Vi<br>>> University of Houston<br>>><br>>><br>>><br>>> _______________________________________________<br>>> Pw_forum mailing list<br>>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><span>>> <a target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></span><br>>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>><br>_______________________________________________<br>Pw_forum mailing list<br><a
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