<div dir="ltr">Sorry for resending the same email, I forgot to add the attachments!<br><div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Jun 18, 2014 at 1:50 PM, Sai Kumar Ramadugu <span dir="ltr"><<a href="mailto:sramadugu@gmail.com" target="_blank">sramadugu@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div class=""><div><div><div><div>Dear XCrysDen Users,<br><br></div>I
am trying to run quantum espresso (QE) calculations on bulk
alpha-Uranium. It belongs to space group number 63 and is a base
centered orthorhobmic structure.<br>
</div>The paper by Barrett et al. Phys Rev 129, 625 (1963) has the coordinates and the lattice constants (see below).<br></div>From QE's input description for this bravais lattice is 9 (ibrav=9).<br></div></div>When
I create an input file for PWSCF and view it in XCrysDen, it only shows
two atoms (attached as figure1xsf.png), whereas if I create the
structure file using Materials Studio or VESTA, I see 6 atoms (attached
as figure2vesta.jpeg).<div><div class="h5"><br>
<br>Is my structure correct or am I not understanding the symmetry correctly or is there a problem with XCrysDen.<br><br></div></div></div><div><div class="h5">The relevant part of the PWSCF input file:<br> <br>&SYSTEM<br>
ibrav = 9,<br> celldm(1) = <a href="tel:5.392713591" value="+15392713591" target="_blank">5.392713591</a>,<br>
celldm(2) = 2.0568034482,<br> celldm(3) = 1.736272208,<br> nat = 1,<br> ntyp = 1,<br> ecutwfc = 35,<br> ecutrho = 280,<br> occupations = 'smearing',<br> smearing = 'mp',<br> degauss = 0.02,<br>/<br>
&ELECTRONS<br> conv_thr = 1.D-7,<br> mixing_beta = 0.7D0,<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br>U 1.00 U.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS {crystal}<br>U 0.000 0.10239 0.25<br>K_POINTS {automatic}<br>
1 1 1 0 0 0<br><br></div></div></div><br></div><div><div class="h5">Sorry if this is trivial but I could not get it correctly no matter what all options I tried.<br><br></div></div></div>Regards</div>
</blockquote></div><br></div></div></div>