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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).

Is my structure correct or am I not understanding the symmetry correctly or
is there a problem with XCrysDen.

The relevant part of the PWSCF input file:

&SYSTEM
  ibrav = 9,
  celldm(1) = 5.392713591,
  celldm(2) = 2.0568034482,
  celldm(3) = 1.736272208,
  nat = 1,
  ntyp = 1,
  ecutwfc = 35,
  ecutrho = 280,
  occupations = 'smearing',
  smearing = 'mp',
  degauss = 0.02,
/
&ELECTRONS
  conv_thr = 1.D-7,
  mixing_beta = 0.7D0,
/
&IONS
/
ATOMIC_SPECIES
U  1.00  U.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
U      0.000     0.10239     0.25
K_POINTS {automatic}
 1 1 1 0 0 0


Sorry if this is trivial but I could not get it correctly no matter what
all options I tried.

Regards

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<div dir=3D"ltr"><div><div><div><div><div><div><div><div>Dear XCrysDen User=
s,<br><br></div>I
 am trying to run quantum espresso (QE) calculations on bulk=20
alpha-Uranium. It belongs to space group number 63 and is a base=20
centered orthorhobmic structure.<br>
</div>The paper by Barrett et al. Phys Rev 129, 625 (1963) has the coordina=
tes and the lattice constants (see below).<br></div>From QE&#39;s input des=
cription for this bravais lattice is 9 (ibrav=3D9).<br></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=20
structure file using Materials Studio or VESTA, I see 6 atoms (attached=20
as figure2vesta.jpeg).<br>
<br>Is my structure correct or am I not understanding the symmetry correctl=
y or is there a problem with XCrysDen.<br><br></div>The relevant part of th=
e PWSCF input file:<br>=C2=A0<br>&amp;SYSTEM<br>=C2=A0 ibrav =3D 9,<br>=C2=
=A0 celldm(1) =3D <a href=3D"tel:5.392713591" value=3D"+15392713591" target=
=3D"_blank">5.392713591</a>,<br>

=C2=A0 celldm(2) =3D 2.0568034482,<br>=C2=A0 celldm(3) =3D 1.736272208,<br>=
=C2=A0 nat =3D 1,<br>=C2=A0 ntyp =3D 1,<br>=C2=A0 ecutwfc =3D 35,<br>=C2=A0=
 ecutrho =3D 280,<br>=C2=A0 occupations =3D &#39;smearing&#39;,<br>=C2=A0 s=
mearing =3D &#39;mp&#39;,<br>=C2=A0 degauss =3D 0.02,<br>/<br>

&amp;ELECTRONS<br>=C2=A0 conv_thr =3D 1.D-7,<br>=C2=A0 mixing_beta =3D 0.7D=
0,<br>/<br>&amp;IONS<br>/<br>ATOMIC_SPECIES<br>U=C2=A0 1.00=C2=A0 U.pbe-nd-=
rrkjus.UPF<br>ATOMIC_POSITIONS {crystal}<br>U=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
 0.000=C2=A0=C2=A0=C2=A0=C2=A0 0.10239=C2=A0=C2=A0=C2=A0=C2=A0 0.25<br>K_PO=
INTS {automatic}<br>

=C2=A01 1 1 0 0 0<br><br></div><br></div>Sorry if this is trivial but I cou=
ld not get it correctly no matter what all options I tried.<br><br></div>Re=
gards</div>

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