<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 <<a href="mailto:xcrysden-request@democritos.it">xcrysden-request@democritos.it</a>> 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>
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Today's Topics:<br>
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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 <<a href="mailto:tone.kokalj@ijs.si" target="_blank">tone.kokalj@ijs.si</a>><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: <<a href="mailto:8ceccd71a9bdb5fb7b4ed00466a396e49500342b.camel@ijs.si" target="_blank">8ceccd71a9bdb5fb7b4ed00466a396e49500342b.camel@ijs.si</a>><br>
Content-Type: text/plain; charset="UTF-8"<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>
> Hi,<br>
> i am a new user of xcrysden working on a material using quantum<br>
> espresso. After preparing <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a> file I used xcrysden to view my<br>
> structure which shows rhombohedral but when i did the scf calculation<br>
> the scf.out file does not display same structure as <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a>. Please<br>
> can someone assist me to explain the problem.<br>
> thank you.<br>
> Idris M.C.<br>
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End of XCrySDen Digest, Vol 119, Issue 3<br>
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</blockquote></div>