<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">The primitive unit cell is the one that
contain the minimum number of atoms<br>
so it is more computationally convenient from the computational
point of view.<br>
you can use the conventional one but it will contain more atoms.<br>
<br>
the definition of the cell is described in the INPUT_PW.html file
when discussing <br>
ibrav and celldm variables.<br>
<br>
...<br>
<br>
ok but the P in Pnma(62) means primitive... isn't it ?<br>
<br>
stefano<br>
<br>
<br>
On 10/30/2012 11:26 PM, David Furman wrote:<br>
</div>
<blockquote cite="mid:000b01cdb6ed$9fbb5090$df31f1b0$@com"
type="cite">
<pre wrap="">Dear users,
I was reading the tutorial "From Wyckoff to Quantum Espresso" (can be found
in google) to make sure how to correctly
write crystal input data. All examples seem to be using the primitive unit
cell atomic positions (rather than the conventional unit cell). Is this
actually so?
My question is how can I know the primitive unit cell atomic positions ?
I only have conventional unit cell coordinates and 3 cell parameters for a
Pnma (62) crystal.
Also, if I use the primitive unit cell coordinates, what value should I put
to celldm(1)-celldm(3) ? is it the original conventional cell one ?
Many thanks,
David Furman
</pre>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</body>
</html>