<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<meta name="Generator" content="Microsoft Exchange Server">
<!-- converted from text --><style><!-- .EmailQuote { margin-left: 1pt; padding-left: 4pt; border-left: #800000 2px solid; } --></style>
</head>
<body>
<meta content="text/html; charset=UTF-8">
<style type="text/css" style="">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Helvetica,sans-serif">
<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Dear </span>
<font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Soumyadeep</span></font><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">,</span></p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">>
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Is it possible to recover structural parameters (like a, b, c, angles
</span><br>
<span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">> </span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">and wykoff positions just like Rietveld fitting) after geometry
</span><br>
<span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">> </span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">optimization in Quantum espresso?</span><br>
<span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif"> vc-relax output only gives CELL_PARAMETERS and all ATOMIC_POSITIONS.</span></span></font><br>
</p>
<p><br>
</p>
<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">It is possible to convert
</span><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">CELL_PARAMETERS</span></font><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif"> to lattice parameters and angles using the
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">cell2ibrav.x</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif"> code (it is in PW/tools).</span></p>
<p><br>
</p>
<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Concerning the conversion of
</span><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">ATOMIC_POSITIONS (e.g. in units of alat)</span></font><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif"> to
</span><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Wykoff positions</span></font><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">, I am not aware whether there is any code to do it automatically (probably
not).</span></p>
<p><br>
</p>
<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Cheers,</span></p>
<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Iurii</span><br>
</p>
<p><br>
</p>
<div id="x_Signature">
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:rgb(0,0,0); font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <font color="808080">
<font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<a href="http://people.epfl.ch/265334" id="LPNoLP" tabindex="0">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Soumyadeep <soumyadeep@rrcat.gov.in><br>
<b>Sent:</b> Tuesday, August 18, 2020 7:53:27 AM<br>
<b>To:</b> Users<br>
<b>Subject:</b> [QE-users] How to recover structural parameters from QE 'vc-ralax' calculation</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Dear All,<br>
Suppose I am doing a "vc-relax" calculation in quantum espresso <br>
starting from experimental structure. Now I want to apply hydrostatic <br>
pressure by using 'press' flag in &cell namelist and optimize further.<br>
Is it possible to recover structural parameters (like a, b, c, angles <br>
and wykoff positions just like Rietveld fitting) after geometry <br>
optimization in Quantum espresso?<br>
vc-relax output only gives CELL_PARAMETERS and all ATOMIC_POSITIONS.<br>
<br>
with many thanks and best regards<br>
Soumyadeep<br>
-------------------------------------------------------------------<br>
Soumyadeep Ghosh,<br>
Senior Research Fellow,<br>
Homi Bhabha National Institute (HBNI),<br>
Raja Ramanna Centre for Advanced Technology, Indore, India-452013<br>
Mob: (+91)9424664553<br>
User Lab: 0731244-2580<br>
Email: soumyadeepghosh35@gmail.com, soumyadeep@rrcat.gov.in<br>
-------------------------------------------------------------------<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
</div>
</span></font>
</body>
</html>