<div dir="ltr">please find attached the <a href="http://scf.in">scf.in</a> file that displayed different structure after the scf calculation. thank you.<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 12, 2019 at 2:35 PM &lt;<a href="mailto:xcrysden-request@democritos.it">xcrysden-request@democritos.it</a>&gt; wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send XCrySDen mailing list submissions to<br>
        <a href="mailto:xcrysden@democritos.it" target="_blank">xcrysden@democritos.it</a><br>
<br>
To subscribe or unsubscribe via the World Wide Web, visit<br>
        <a href="http://www.democritos.it/mailman/listinfo/xcrysden" rel="noreferrer" target="_blank">http://www.democritos.it/mailman/listinfo/xcrysden</a><br>
or, via email, send a message with subject or body &#39;help&#39; to<br>
        <a href="mailto:xcrysden-request@democritos.it" target="_blank">xcrysden-request@democritos.it</a><br>
<br>
You can reach the person managing the list at<br>
        <a href="mailto:xcrysden-owner@democritos.it" target="_blank">xcrysden-owner@democritos.it</a><br>
<br>
When replying, please edit your Subject line so it is more specific<br>
than &quot;Re: Contents of XCrySDen digest...&quot;<br>
<br>
<br>
Today&#39;s Topics:<br>
<br>
   1. Re: <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a> crystal structure different from scf.out crystal<br>
      structure (Tone Kokalj)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 11 Feb 2019 19:43:46 +0100<br>
From: Tone Kokalj &lt;<a href="mailto:tone.kokalj@ijs.si" target="_blank">tone.kokalj@ijs.si</a>&gt;<br>
Subject: Re: [xcrysden] <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a> crystal structure different from<br>
        scf.out crystal structure<br>
To: <a href="mailto:xcrysden@democritos.it" target="_blank">xcrysden@democritos.it</a><br>
Message-ID: &lt;<a href="mailto:8ceccd71a9bdb5fb7b4ed00466a396e49500342b.camel@ijs.si" target="_blank">8ceccd71a9bdb5fb7b4ed00466a396e49500342b.camel@ijs.si</a>&gt;<br>
Content-Type: text/plain; charset=&quot;UTF-8&quot;<br>
<br>
Dear Idris,<br>
<br>
Can you please post the input file.<br>
<br>
Best regards, Tone<br>
-- <br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia <br>
(tel: +386-1-477-3523 // fax: +386-1-251-9385)<br>
<br>
On Thu, 2019-02-07 at 16:20 +0800, Idris Muhammad Chiromawa wrote:<br>
&gt; Hi,<br>
&gt; i am a new user of xcrysden working on a material using quantum<br>
&gt; espresso. After preparing <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a> file I used xcrysden to view my<br>
&gt; structure which shows rhombohedral but when i did the scf calculation<br>
&gt; the scf.out file does not display same structure as <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a>. Please<br>
&gt; can someone assist me to explain the problem.<br>
&gt; thank you.<br>
&gt; Idris M.C.<br>
&gt; _______________________________________________<br>
&gt; XCrySDen mailing list<br>
&gt; <a href="mailto:XCrySDen@democritos.it" target="_blank">XCrySDen@democritos.it</a><br>
&gt; <a href="http://www.democritos.it/mailman/listinfo/xcrysden" rel="noreferrer" target="_blank">http://www.democritos.it/mailman/listinfo/xcrysden</a><br>
<br>
<br>
------------------------------<br>
<br>
_______________________________________________<br>
XCrySDen mailing list<br>
<a href="mailto:XCrySDen@democritos.it" target="_blank">XCrySDen@democritos.it</a><br>
<a href="http://www.democritos.it/mailman/listinfo/xcrysden" rel="noreferrer" target="_blank">http://www.democritos.it/mailman/listinfo/xcrysden</a><br>
<br>
<br>
End of XCrySDen Digest, Vol 119, Issue 3<br>
****************************************<br>
</blockquote></div>