<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 Pine,<br><br>Thank you. Yes, I know that I have to do different tests for ecutrho and ecutwfc, but my questions are different. I would like to know what is the default setting for ecutrho the code would assume. I restate my question as follows:<br><br>If I forgot to specify the ecutrho, what default value of ecutrho would the code assume for US PP? (I guess it still uses the default ecutrho=4*ecutwfc). <br><br>On the other hand, assuming I set the ecutrho=9*ecutwfc, does then the same value of ecutrho=8*ecutwfc also apply to NC PP, or does the value of ecutrho=4*ecutwfc will be used for NC PP.<br><br>Thank you,<br><br>Vi <br><div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new
roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> lucking-pine <songsong19840614@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> Mon, May 30, 2011 9:35:59 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Using mixture of pseudo potential<br></font><br>
<meta http-equiv="x-dns-prefetch-control" content="off"><div>Hi,</div>
<div>In my way,I usually test ecutrho = X*ecutwfc using scf or relax.I look the result of total energy or e<span id="result_box" class="short_text" lang="en"><span class="hps" title="点击可显示其他翻译">nthalpy.</span></span></div>
<div><span class="short_text" lang="en"><span class="hps" title="点击可显示其他翻译">Such as:</span></span></div>
<div><span class="short_text" lang="en"><span class="hps" title="点击可显示其他翻译">1.ecutwfc=47 ecutrho=400, total energy= -290.983</span></span></div><span class="short_text" lang="en"><span class="hps" title="点击可显示其他翻译"></span></span>
<div><span class="short_text" lang="en"><span class="hps" title="点击可显示其他翻译">2.ecutwfc=47 ecutrho=380, total energy= -290.993</span></span></div>
<div>So,I thought '2' is better than '1'.</div>
<div> </div>
<div>Bests,</div>
<div>Pine.<br></div>
<div class="gmail_quote">2011/5/31 Vi Vo <span dir="ltr"><<a rel="nofollow" ymailto="mailto:vovi47@yahoo.com" target="_blank" href="mailto:vovi47@yahoo.com">vovi47@yahoo.com</a>></span><br>
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<div>Dear All,<br><br>In my calculation, I used a mixture of pseudo potentials, ie. norm-conserving pp (NC pp) for one element and ultrasoft pp (US pp) for another. If I don't specify ecutrho in the input, what will be the default value for ecutrho for the ultrasoft pp. I know that for NC pp, ecutrho = 4*ecutwfc, but I do not know if the same value is used for US pp. On the other hand, if I specify ecutrho = 8*ecutwfc, then does the same value apply to the NC pp.<br>
<br>Thank you very much,<br><br>Vi <br>University of Houston <br><br><br></div></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a rel="nofollow" ymailto="mailto:Pw_forum@pwscf.org" target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><span>
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