<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; "><br>Dear WIEN2k users,<div class="im" style="color: rgb(80, 0, 80); "><br><br>According to the Bilbao crystallographic server data, the rotational matrix which transforms the coordinates (a,b,c) given in the fd2d setting to the fdd2 (standard) one is:<br>
(0 0 1)<div>(1 0 0)</div><div>(0 1 0)</div></div><div><br>Hence, (a, b, c)(fd2d) transforms to --> (c, a, b)(fdd2).</div><div><br></div><div>I've introduced an atomic structure given in the fd2d setting using the StructGen and I've initialized the calculation. When sgroup and symmetry are run, the setting that the code appears to want is the standard one. The point is that, observing the initial and final lattice parameters, a different matrix seems to be used for the symmetry operation as: (a, b, c)(fd2d) is transformed to --> (a, c, b)(fdd2). <br>
<br>Does anybody know why WIEN2k does this?.<br><br>Regards,</div><div><br></div><div>P.S. I am using the WIEN2k 8.3 version.</div></span>