<div dir="ltr">Respected, "<span style="color:rgb(85,85,85);font-family:arial,sans-serif;font-size:13px;white-space:nowrap"><a href="mailto:delamora@unam.mx">delamora@unam.mx</a>"</span><div><span style="color:rgb(85,85,85);font-family:arial,sans-serif;font-size:13px;white-space:nowrap"> Still i am confusing how to calculate . As you mentioned but still confusion about concrete steps as you mentioned </span></div>
<div><span style="color:rgb(85,85,85);font-family:arial,sans-serif;font-size:13px;white-space:nowrap">( </span><span style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">First you optimize a, b, c</span></div>
<div><span style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">then you vary alpha and optimize, then beta and finally gamma</span></div><p style="margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">
then you return to the beginning;<br></p><p style="margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">optimize a, b and c</p><p style="margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">
until the changes in the cell parameters change little.).</p><p style="margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px"> According to user guide at page #66 (listed from 1-6 ) in volume optimization case.<br>
</p><p style="margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">Please guide me according to list in user guide step wise. </p><p style="margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">
I would be very thankful to you.</p><div><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jun 24, 2014 at 12:30 AM, delamora <span dir="ltr"><<a href="mailto:delamora@unam.mx" target="_blank">delamora@unam.mx</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Yes, in the WIEN2k you find a, b and c optimization all set for you, but ti include the angles the number of structures would increase exponentially;</p>
<p>1 dimension n</p>
<p>2 dimensions n**2</p>
<p>3 dimensions n**3</p>
<p>4 dimensions n**4</p>
<p>5 dimensions n**5</p>
<p>6 dimensions n**6</p>
<p><br>
</p>
<p>4**6=4096</p>
<p><br>
</p>
<p>So you must do each optimization separately</p>
<p>First you optimize a, b, c</p>
<p>then you vary alpha and optimize, then beta and finally gamma</p>
<p><br>
</p>
<p>then you return to the beginning;<br>
</p>
<p>optimize a, b and c</p>
<p>until the changes in the cell parameters change little.<br>
</p>
<p><br>
</p>
<div style="color:rgb(40,40,40)">
<hr style="display:inline-block;width:98%">
<div dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Mian Fayyaz Ahmad <<a href="mailto:fayyaz.pc@gmail.com" target="_blank">fayyaz.pc@gmail.com</a>><br>
<b>Enviado:</b> domingo, 22 de junio de 2014 09:41 p.m.<br>
<b>Para:</b> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Asunto:</b> [Wien] Formula to calculate Lattice Constant and angle of BiFeO3</font>
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<div><i><b><font style="background-color:rgb(255,255,255)" color="#0000ff" face="comic sans ms, sans-serif">Respected, Wien2K Community</font></b></i></div>
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<div><i><b><font style="background-color:rgb(255,255,255)" color="#0000ff" face="comic sans ms, sans-serif"> I want to </font></b></i><font color="#0000ff" face="comic sans ms, sans-serif"><b><i>calculate Lattice Constant and angle of BiFeO3 in space group
P1( Triclinic ). I have done volume optimization. I found a formula [V = abc( 1−cos**2alpha −</i></b></font><b style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif"><i>cos**2beta</i></b><b style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif"><i>− </i></b><b style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif"><i>cos**2gamma</i></b><b style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif"><i>+2*</i></b><b style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif"><i>cos
alpha*</i></b><b style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif"><i>cos beta*</i></b><b style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif"><i>cos gamma)**1/2]. I found only volume in volume optimization. How can i found lattice
parameters a, b , c and angles??? </i></b></div>
<div><b style="color:rgb(0,0,255);font-family:'comic sans ms',sans-serif"><i>please help me in this regard.</i></b><br>
</div>
<div><font color="#0000ff" face="comic sans ms, sans-serif"><b><i>thanks in advance</i></b></font></div>
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