<div dir="ltr">dear Giuseppe,<div>Thanks for your suggestion. Actually what I understand that for ZnO NW (nano-wire) pseudo-H of 1.5 (Zn) and 0.5 (O), but I have a metal Au, is at the top of the ZnO-NW. So for Au, what I need? 0.75 pseudo-H or 1.75?</div><div><br></div><div>thanks</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Mar 2, 2015 at 3:09 PM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"> </p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">Dear <span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">Bipul Rakshit</span></p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">AFAIK the 0.50 and 1.50 pseudo-H atoms represent the best choice for saturation of II-VI semiconductor dangling bonds. I've used the corresponding vbc norm-conserving pseudopotentials to saturate ZnO clusters with satisfactory results. If you really need a 1.75 H PP, you cannot obtain it by using ld1.x, I suppose. You may try to ask the author of the vbc PPs, who is Paolo Giannozzi, but only if you have *very sound* reasons to use them...:-)</span></p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">HTH</span></p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"><span style="font-size:12px;color:#1f1c1b;background-color:#ffffff">Giuseppe </span></p><span class="">
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"> </p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">On Sunday, March 01, 2015 12:51:33 AM Bipul Rakshit wrote:</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> Dear PWSCF users,</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> I am doing ZnO nano wire calculation with some metals in interface. I need</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> a pseudo hydrogen of 1.75 charge. In quantum espresso site, pseudo</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> Hydrogen till 1.50 charge is there.</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px">> So if anybody have it please let me know.</p>
<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"> </p>
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"> Giuseppe Mattioli </p>
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<p style="margin-top:0px;margin-bottom:0px;margin-left:0px;margin-right:0px;text-indent:0px"> ResearcherID: F-6308-2012</p></div><br>_______________________________________________<br>
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