<div><br></div><div>Thanks for your reply. </div><div><br></div><div>Best regards,</div><div><br></div><div>Antia<br><br><div class="gmail_quote">2009/10/23 <span dir="ltr"><<a href="mailto:wmppemam@lg.ehu.es">wmppemam@lg.ehu.es</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><br>
To change to the standard setting Fd2d to Fdd2, the only important thing is to put the binary axis (b-direction in the Fd2d setting) along the c direction, and to keep a right handed a,b,c set of vectors. So it is a matter of choice to decide which is a and which is b in the standard setting among the the remaining a and c parameters of the Fd2d cell.<br>
<br>
But the problem with the transformation that you say sgroup does is that it does not keep the right-handedness of the three vectors (the determinant of the transformation is -1). Probably you have overlooked a minus sign in the transformation. I do not think that sgroup does such mistakes.<br>
<br>
Regards,<br>
<br>
Manuel<br>
<br>
*************************************************<br>
J. Manuel Perez-Mato<br>
Fac. Ciencia y Tecnologia,<br>
Universidad del Pais Vasco, UPV<br>
48080 BILBAO,<br>
Spain<br>
<br>
tel. +34 946012473<br>
fax. +34 946013500<br>
*************************************************<div><div></div><div class="h5"><br>
<br>
On Fri, 23 Oct 2009, antia sanchez wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear WIEN2k users,<br>
<br>
According to the Bilbao crystallographic server data, the rotational matrix<br>
which transforms the coordinates (a,b,c) given in the fd2d setting to the<br>
fdd2 (standard) one is:<br>
(0 0 1)(1 0 0)<br>
(0 1 0)<br>
<br>
Hence, (a, b, c)(fd2d) transforms to --> (c, a, b)(fdd2).<br>
<br>
I've introduced an atomic structure given in the fd2d setting using the<br>
StructGen and I've initialized the calculation. When sgroup and symmetry are<br>
run, the setting that the code appears to want is the standard one. The<br>
point is that, observing the initial and final lattice parameters, a<br>
different matrix seems to be used for the symmetry operation as: (a, b,<br>
c)(fd2d) is transformed to --> (a, c, b)(fdd2).<br>
<br>
Does anybody know why WIEN2k does this?.<br>
<br>
Regards,<br>
<br>
P.S. I am using the WIEN2k 8.3 version.<br>
<br>
</blockquote></div></div>
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</blockquote></div><br></div>