<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Amin,<div><br></div><div> I think that your convergence looks "slow" to you because your PP for H is norm-conserving: you'll need about 85 Ry to get a 1mRy accuracy, but that's not much surprise with a hard NCPP. I believe that by replacing the H PP with a corresponding USPP you could get convergence at a much lower energy. If instead you want to keep the NC PP for H, I think there's no need to use ecutrho=10*ecutwfc, since this is required only for the PP of B, which should converge at much lower ecutwfc (you could check this). Let's suppose that you need 35 Ry for B (hence you need to take an ecutrho of about 350 Ry), while 85 Ry are needed for H (therefore ecutrho=4*85=340 ~ 350): I believe that you can keep the ecutrho as low as 350 Ry (or 4*ecutwfc for higher ecutwfc) without any problem.</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br><div><div>Il giorno 14/giu/2011, alle ore 20.08, Amin Torabi ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div>Dear experts!</div><div><br></div><div>Could you please have a look at my input file, attached to this email.</div><div><br></div><div>My main problem is that I expect the total energy to converge at lower ecutwfc energy. ( or I am expecting too much?)</div>
<div><br></div><div><div>ecut energy</div><div>25 -38.36026321</div><div>
30 -38.44145201</div><div>
35 -38.49537648</div><div>40 -<a href="tel:38.53312799" value="+13853312799" target="_blank">38.53312799</a></div><div>45 -<a href="tel:38.55904483" value="+13855904483" target="_blank">38.55904483</a></div><div>
50 -<a href="tel:38.57650475" value="+13857650475" target="_blank">38.57650475</a></div><div>55 -<a href="tel:38.58840904" value="+13858840904" target="_blank">38.58840904</a></div><div>60 -<a href="tel:38.59670631" value="+13859670631" target="_blank">38.59670631</a></div>
<div>65 -38.60253103</div><div>70 -38.60653038</div>
<div>75 -38.60918176</div><div>80 -38.61090436</div><div>85 -38.61200805</div><div>90 -38.61269007</div><div>95 -38.61308582</div><div>100 -38.61329742</div></div><div><br></div><div><br></div><div>
<br></div><div>Notes: </div><div><br></div><div>1. Do I have to be at the minimum structure to check for convergence of ecut vs energy, or I can check the convergency from a non-optimized structure? </div><div><br></div>
<div>2. I used USPP for one of my atoms and NCPP for the other atom, and set ecutrho = 10*ecutwfc...</div>
<div><br></div><div><br></div><div><br></div><div>Many thanks in advance!</div></div>
</div><br></div>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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