<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"><<a href="mailto:xcrysden-request@democritos.it" target="_blank">xcrysden-request@democritos.it</a>></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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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 <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>><br>
Subject: Re: [xcrysden] Anatase primitive cell: Regarding<br>
To: <a href="mailto:xcrysden@democritos.it">xcrysden@democritos.it</a><br>
Message-ID: <<a href="mailto:569C3B45.5010601@crimson.ua.edu">569C3B45.5010601@crimson.ua.edu</a>><br>
Content-Type: text/plain; charset="windows-1252"<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>
> Dear Friends,<br>
> I have prepared primitive cell input file for<br>
> quantum espresso.I have included those files below. The problem is<br>
> XCRYSDEN shows two different structure for a same file where one is in<br>
> crystal coordinates and other one in angstrom.<br>
><br>
> Inputfile number 1: This file shows correct strucutre in XCRYSDEN<br>
><br>
><br>
> &CONTROL<br>
> title = 'TiO2' ,<br>
> calculation = 'scf',<br>
> outdir ='$TMP_DIR/'<br>
> prefix = 'anatase',<br>
> pseudo_dir = '$PSEUDO_DIR/',<br>
> /<br>
><br>
> &SYSTEM<br>
> ibrav = 7,<br>
> celldm(1) = 7.1356,<br>
> celldm(3) = 2.51218,<br>
> nat = 6 ,<br>
> ntyp = 2 ,<br>
> ecutwfc = 30.0000000000 ,<br>
> ecutrho = 300,<br>
><br>
><br>
> /<br>
><br>
> &ELECTRONS<br>
><br>
> conv_thr = 1.0d-09,<br>
><br>
> /<br>
> ATOMIC_SPECIES<br>
> O 15.999 O.pw91-van_ak.UPF<br>
> Ti 47.867 Ti.pw91-nsp-van.UPF<br>
> ATOMIC_POSITIONS angstrom<br>
> Ti 0.000000000 0.000000000 0.000000000<br>
> Ti 0.000000000 1.888000000 2.371500000<br>
> O 0.000000000 0.000000000 -1.983097630<br>
> O 0.000000000 0.000000000 1.983097630<br>
> O 0.000000000 1.888000000 0.387796645<br>
> O 0.000000000 1.888000000 4.355203355<br>
> K_POINTS automatic<br>
> 4 4 4 0 0 0<br>
><br>
><br>
> /Inputfile number 2:<br>
> &CONTROL<br>
> title = 'anatase' ,<br>
> calculation = 'scf' ,<br>
> restart_mode = 'from_scratch' ,<br>
> pseudo_dir = '/home/suresh/GN2/',<br>
> outdir ='/home/suresh/Desktop/primitivecell/tmp/',<br>
> prefix = 'anatase' ,<br>
> tstress = .true. ,<br>
> tprnfor = .true. ,<br>
><br>
><br>
><br>
> /<br>
> &SYSTEM<br>
> ibrav = 7,<br>
> celldm(1) = 7.153,<br>
> celldm(3) = 2.513,<br>
> nat = 6,<br>
> ntyp = 2,<br>
> ecutwfc = 60 ,<br>
> exxdiv_treatment = 'none' ,<br>
><br>
><br>
><br>
> /<br>
> &ELECTRONS<br>
><br>
><br>
> /<br>
> &IONS<br>
><br>
><br>
> /<br>
> &CELL<br>
><br>
><br>
><br>
> /<br>
> ATOMIC_SPECIES<br>
> Ti 47.86700 Ti.pz-mt_fhi.UPF<br>
> O 15.99940 O.pz-mt_fhi.UPF<br>
> ATOMIC_POSITIONS (crystal)<br>
> Ti 0.0000000 0.0000000 0.0000000<br>
> Ti 0.0000000 0.5000000 0.2500000<br>
> O 0.0000000 0.0000000 0.2080000<br>
> O 0.0000000 0.0000000 -0.208000<br>
> O 0.0000000 0.5000000 0.4580000<br>
> O 0.0000000 0.5000000 -0.042000<br>
> K_POINTS automatic<br>
> 4 4 2 1 1 1<br>
><br>
> /<br>
> /Will you please pointout where the problem i?<br>
> /<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> With Regards,<br>
> A.Suresh,<br>
> Research Scholar,<br>
> Madurai Kamaraj University,<br>
> Madurai.<br>
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</blockquote></div><br></div></div>