<a href="http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3900444">http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3900444</a><br><br>web of input<br><br><div class="gmail_quote">2011/8/30 bhabya sahoo <span dir="ltr"><<a href="mailto:bdslipun@gmail.com">bdslipun@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">how can one give the spce group for tetragonal and orthorombhic structures in espresso<div><br><br><div class="gmail_quote">
<div class="im">On Tue, Aug 30, 2011 at 8:43 AM, Wang Di <span dir="ltr"><<a href="mailto:didi5158@gmail.com" target="_blank">didi5158@gmail.com</a>></span> wrote:<br>
</div><div><div></div><div class="h5"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear sahoo:<br><br>the simplest method is that: no matter the crystal structure are primitive, face, base or body one, simply set the primitive one, then import the position of all atoms in the unit cell. (the position of all atoms can get from the *.cell file using Ms software)<br>
<br>wang di<br><br><div class="gmail_quote"><div><div></div><div>2011/8/30 bhabya sahoo <span dir="ltr"><<a href="mailto:bdslipun@gmail.com" target="_blank">bdslipun@gmail.com</a>></span><br></div></div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div>
WHAT SHOULD BE THE INPUT STRUCTURE OF B10 IN ESPRESSO<div>what should be the value of ibrv either tetragonal primitive or bct and what is the position of atoms in the unit cell(no of atoms)</div><div>beacause i am not getting the true structure in Crystden view.</div>
<div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div>
<div><br></div><div>bd sahoo </div><div>reserch scholar</div><div>barc</div><div>mumbai</div><div><br></div>
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The Crystal Lab,</i><br><i style="font-family:comic sans ms,sans-serif"><span style="font-size:10pt" lang="EN-US">AnHui Institute of Optics and Fine Mechanics, </span></i><i style="font-family:comic sans ms,sans-serif"></i><br>
<i style="font-family:comic sans ms,sans-serif"><span style="font-size:10pt" lang="EN-US">Chinese Academy of Sciences,</span></i><i style="font-family:comic sans ms,sans-serif"><span style="font-size:10pt" lang="EN-US"><br>
No350. , Shushanhu Road, Hefei,
230031, China</span><span style="font-size:10pt" lang="EN-US"></span></i><i style="font-family:comic sans ms,sans-serif"><span style="font-size:10pt" lang="EN-US">,<br>E-mail: WangDiean@<a href="http://gmail.com" target="_blank">gmail.com</a></span></i><i style="font-family:comic sans ms,sans-serif">
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The Crystal Lab,</i><br><i style="font-family:comic sans ms,sans-serif"><span style="font-size:10pt" lang="EN-US">AnHui Institute of Optics and Fine Mechanics, </span></i><i style="font-family:comic sans ms,sans-serif"></i><br>
<i style="font-family:comic sans ms,sans-serif"><span style="font-size:10pt" lang="EN-US">Chinese Academy of Sciences,</span></i><i style="font-family:comic sans ms,sans-serif"><span style="font-size:10pt" lang="EN-US"><br>
No350. , Shushanhu Road, Hefei,
230031, China</span><span style="font-size:10pt" lang="EN-US"></span></i><i style="font-family:comic sans ms,sans-serif"><span style="font-size:10pt" lang="EN-US">,<br>E-mail: WangDiean@<a href="http://gmail.com" target="_blank">gmail.com</a></span></i><i style="font-family:comic sans ms,sans-serif">
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