[xcrysden] Space Group 63, base centered Orthorhombic Structure Problem

[Sai Kumar Ramadugu]

Sorry for resending the same email, I forgot to add the attachments!


On Wed, Jun 18, 2014 at 1:50 PM, Sai Kumar Ramadugu <sramadugu at gmail.com>
wrote:

> Dear XCrysDen Users,
>
> 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.
> The paper by Barrett et al. Phys Rev 129, 625 (1963) has the coordinates
> and the lattice constants (see below).
> From QE's input description for this bravais lattice is 9 (ibrav=9).
> 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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