<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 28/feb/2011, alle ore 17.39, sonu kumar ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear all QE users,<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
> i would create a pseudo file with SIC correction for Zn i have<br>
> prepared an input file and i have set a value for alpha parameters<br>
<br>
I don't think that ld1 has this capability yet. From the Doc:<br>
<br>
Variable: isic<br>
<br>
Type: INTEGER<br>
Description: 0 ... no Self-interaction correction<br>
1 ... apply Self-interaction correction<br>
Default: 0 <br>
Status: only for all-electron calculation<br>
<br>
<br>
Please notice the last line.<br>
<br></blockquote><div><br><br>Then, what is the use of having this flag for ae calculations?<br></div></div></blockquote><div><br></div>Doing AE atomic calculations with SIC.</div><div><br></div><div><br></div><div>Regards,</div><div><br></div><div>GS</div><div><br><blockquote type="cite"><div class="gmail_quote"><div>
Looking for any hint or explanation...<br>
<br>
With kind regards,<br>
</div></div><br>-- <br>Sonu Kumar<br><br>Phd Student<br>Physics Department<br>Indian Institute of Technology <br>Delhi-110016, India<br>web:-<a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a><br>
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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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