<div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">i think the exact problem is to get primitive cell view.  for that we have to use primitive lattice vectors with natm=6.  this is easily done with ibrave=0 then define your primitive lattice. moreover the conversion from angstrom to crystal should be done as explained below<br><br> <a href="http://qe-forge.org/pipermail/pw_forum/2014-September/105143.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2014-September/105143.html</a><br><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Thank you <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)"></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><i><span style="font-size:12pt;line-height:115%"><b><span style="color:rgb(0,0,0)">---------------------------------------------</span><br></b></span></i></span><span style="font-family:comic sans ms,sans-serif"><span style="color:rgb(0,0,255)"><font size="2"><span style="line-height:115%"><b><span style="line-height:115%"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline">​<i>Muthu V</i></div></span><span style="line-height:150%"><br><div dir="ltr"><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><span style="font-family:comic sans ms,sans-serif"><span style="color:rgb(0,0,255)"><font size="2"><span style="line-height:115%"><b><span style="line-height:150%"><i><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline">​Sri Paramakalyani colleg<font size="2">e,<br></font></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline"><font size="2">Alwarkruichi, India<br></font></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline">​</div></i></span></b><span style="line-height:150%"></span></span></font></span></span></span></span><span style="color:rgb(0,0,0)"><b><span><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%">---------------------------------------------</span></i></span></span></span></b></span><br><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%;color:black"></span></i></span></div></span></b></span></font></span></span></span></span></div></div></div></div></div>
<br><div class="gmail_quote">On Mon, Jan 18, 2016 at 12:05 PM,  <span dir="ltr">&lt;<a href="mailto:xcrysden-request@democritos.it" target="_blank">xcrysden-request@democritos.it</a>&gt;</span> wrote:<br><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&#39;s Topics:<br>
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   1. Re: Anatase primitive cell: Regarding (Gavin Abo)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 17 Jan 2016 18:09:25 -0700<br>
From: Gavin Abo &lt;<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>&gt;<br>
Subject: Re: [xcrysden] Anatase primitive cell: Regarding<br>
To: <a href="mailto:xcrysden@democritos.it">xcrysden@democritos.it</a><br>
Message-ID: &lt;<a href="mailto:569C3B45.5010601@crimson.ua.edu">569C3B45.5010601@crimson.ua.edu</a>&gt;<br>
Content-Type: text/plain; charset=&quot;windows-1252&quot;<br>
<br>
Regarding Inputfile 1, keep in mind that you might have to increase the<br>
precision of the atomic positions as described in the post at the<br>
following link:<br>
<br>
<a href="http://qe-forge.org/pipermail/pw_forum/2006-August/079340.html" rel="noreferrer" target="_blank">http://qe-forge.org/pipermail/pw_forum/2006-August/079340.html</a><br>
<br>
Regarding Inputfile 2, it seems like you can get XCrySDen to show the<br>
same structure as Inputfile 1 if you change ibrav from 7 to 6, nat from<br>
6 to 12, and add the atomic positions for the other 6 atoms (for a total<br>
of 12 atoms) in Inputfile 2.  Refer to the <a href="http://anatase.in" rel="noreferrer" target="_blank">anatase.in</a> file attached at<br>
the bottom of the post at the following link:<br>
<br>
<a href="https://www.mail-archive.com/pw_forum@pwscf.org/msg27155.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/pw_forum@pwscf.org/msg27155.html</a><br>
<br>
On 1/15/2016 11:48 PM, Suresh A wrote:<br>
&gt; Dear Friends,<br>
&gt;                   I have prepared primitive cell input file for<br>
&gt; quantum espresso.I have included those files below. The problem is<br>
&gt; XCRYSDEN shows two different structure for a same file where one is in<br>
&gt; crystal coordinates and other one in angstrom.<br>
&gt;<br>
&gt; Inputfile number 1: This file shows correct strucutre in XCRYSDEN<br>
&gt;<br>
&gt;<br>
&gt;  &amp;CONTROL<br>
&gt;                   title = &#39;TiO2&#39; ,<br>
&gt;             calculation = &#39;scf&#39;,<br>
&gt;                  outdir =&#39;$TMP_DIR/&#39;<br>
&gt;                  prefix = &#39;anatase&#39;,<br>
&gt;              pseudo_dir = &#39;$PSEUDO_DIR/&#39;,<br>
&gt;  /<br>
&gt;<br>
&gt;  &amp;SYSTEM<br>
&gt;                   ibrav = 7,<br>
&gt;               celldm(1) = 7.1356,<br>
&gt;               celldm(3) = 2.51218,<br>
&gt;                     nat = 6 ,<br>
&gt;                    ntyp = 2 ,<br>
&gt;                 ecutwfc = 30.0000000000 ,<br>
&gt;                 ecutrho = 300,<br>
&gt;<br>
&gt;<br>
&gt;  /<br>
&gt;<br>
&gt;  &amp;ELECTRONS<br>
&gt;<br>
&gt;                conv_thr = 1.0d-09,<br>
&gt;<br>
&gt;  /<br>
&gt; ATOMIC_SPECIES<br>
&gt;  O  15.999  O.pw91-van_ak.UPF<br>
&gt;  Ti 47.867  Ti.pw91-nsp-van.UPF<br>
&gt;  ATOMIC_POSITIONS angstrom<br>
&gt;  Ti       0.000000000   0.000000000   0.000000000<br>
&gt;  Ti       0.000000000   1.888000000   2.371500000<br>
&gt;  O        0.000000000   0.000000000  -1.983097630<br>
&gt;  O        0.000000000   0.000000000   1.983097630<br>
&gt;  O        0.000000000   1.888000000   0.387796645<br>
&gt;  O        0.000000000   1.888000000   4.355203355<br>
&gt;  K_POINTS   automatic<br>
&gt;  4 4 4  0 0 0<br>
&gt;<br>
&gt;<br>
&gt; /Inputfile number 2:<br>
&gt;  &amp;CONTROL<br>
&gt;                        title = &#39;anatase&#39; ,<br>
&gt;                  calculation = &#39;scf&#39; ,<br>
&gt;                 restart_mode = &#39;from_scratch&#39; ,<br>
&gt;                   pseudo_dir = &#39;/home/suresh/GN2/&#39;,<br>
&gt;                       outdir =&#39;/home/suresh/Desktop/primitivecell/tmp/&#39;,<br>
&gt;                       prefix = &#39;anatase&#39; ,<br>
&gt;                      tstress = .true. ,<br>
&gt;                      tprnfor = .true. ,<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;  /<br>
&gt;  &amp;SYSTEM<br>
&gt;                        ibrav = 7,<br>
&gt;                    celldm(1) = 7.153,<br>
&gt;                    celldm(3) = 2.513,<br>
&gt;                          nat = 6,<br>
&gt;                         ntyp = 2,<br>
&gt;                      ecutwfc = 60 ,<br>
&gt;             exxdiv_treatment = &#39;none&#39; ,<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;  /<br>
&gt;  &amp;ELECTRONS<br>
&gt;<br>
&gt;<br>
&gt;  /<br>
&gt;  &amp;IONS<br>
&gt;<br>
&gt;<br>
&gt;  /<br>
&gt;  &amp;CELL<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;  /<br>
&gt; ATOMIC_SPECIES<br>
&gt;    Ti   47.86700  Ti.pz-mt_fhi.UPF<br>
&gt;     O   15.99940  O.pz-mt_fhi.UPF<br>
&gt; ATOMIC_POSITIONS (crystal)<br>
&gt; Ti      0.0000000   0.0000000   0.0000000<br>
&gt; Ti      0.0000000   0.5000000   0.2500000<br>
&gt; O       0.0000000   0.0000000   0.2080000<br>
&gt; O       0.0000000   0.0000000  -0.208000<br>
&gt; O       0.0000000   0.5000000   0.4580000<br>
&gt; O       0.0000000   0.5000000  -0.042000<br>
&gt; K_POINTS automatic<br>
&gt; 4 4 2 1 1 1<br>
&gt;<br>
&gt; /<br>
&gt; /Will you please pointout where the problem i?<br>
&gt; /<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt; With Regards,<br>
&gt; A.Suresh,<br>
&gt; Research Scholar,<br>
&gt; Madurai Kamaraj University,<br>
&gt; Madurai.<br>
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End of XCrySDen Digest, Vol 95, Issue 2<br>
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</blockquote></div><br></div></div>