<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear Shuai. Google is your friend. Try to google ` uniform background charged "quantum espresso” ‘<div>The first hit is the description of pw.x input variables: <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html</a></div><div>Look for “background” in that page and you should find the solution to your problem</div><div>Hope this helps - SB</div><div><br><div><div>On 16 Jun 2014, at 10:05, shuai <<a href="mailto:zhao-shuai@edu.life.kyutech.ac.jp">zhao-shuai@edu.life.kyutech.ac.jp</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear QE users,<br><br>I had read a paper about the calculation of NH2CH=NH2PbI3 <br>(<a href="http://dx.doi.org/10.1021/cm404006p">dx.doi.org/10.1021/cm404006p</a> | Chem. Mater. 2014, 26, 1485−1491). In <br>this paper, the researcher calculated the electronic structure using <br>SIESTA, and the HC(NH2)2 was ignored and a uniform background charge <br>density was added to neutralize the charge.<br>Thus, my question is whether the ESPRESSO can calculate by replacing the <br>part of compound (e.g., CH3NH3 or CH(NH2)2) using a uniform background <br>charge? Where can I find the tutorials about this?<br><br>Thanks in advance.<br><br>Best,<br><br>Shuai<br><br>-- <br>PhD student<br>Graduate School of Life Science and Systems Engineering<br>Kyushu Institute of Technology, Japan<br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><br></div><br><br><div>
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="color: rgb(0, 0, 0); font-variant: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="margin: 0px; "><div style="margin: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA, Trieste - </span></font><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me/">http://stefano.baroni.me</a>, </span><span class="Apple-style-span" style="font-size: 12px; ">stefanobaroni (skype)</span></div><div style="margin: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></div></div></span></span></div></span></span></div></span><div><span style="font-size: 12px; ">Le monde ne sera sauvé, s'il peut l'être, que par des insoumis [André Gide]</span></div></div></div></div>
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