[QE-users] Units for {crystal_b} Configuration

[Stephen Zhang]

Hi Everyone,

I am currently running relaxation computations with quantum Espresso,
and I am unsure what the units are for the {crystal_b} configuration
when determining the positions of the atoms, below is my input. I am
assuming that celldm(1) is in angstrom, however on xcrysden, it says
that these units are in Bohr. Can anyone provide some clarification on
this?
Thanks

&control
    calculation = 'vc-relax'
    prefix = 'CoSnS'
    outdir = './outdir'
    pseudo_dir = '/home/stephen/qe-6.5/SSSP_precision_pseudos'
    etot_conv_thr = 1e-5
    forc_conv_thr = 1e-4
/
&system
    ibrav=5, celldm(1) =5.381186316302011, celldm(4) = 0.4980629252775897,
    nat=7, ntyp=3,
    ecutwfc=70
    occupations='smearing',smearing='gaussian',degauss=0.01
/
&electrons
    conv_thr=1e-8
/
&ions
/
&cell
    cell_dofree='ibrav'
/
ATOMIC_SPECIES
 Co  58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF
 Sn  118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF
 S  32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal_b}
 Co 0.5000 0.0000 0.0000
 Co 0.0000 0.5000 0.0000
 Co 0.0000 0.0000 0.5000
 Sn 0.5000 0.5000 0.5000
 Sn 0.0000 0.0000 0.0000
 S 0.7195 0.7195 0.7195
 S 0.2805 0.2805 0.2805
K_POINTS (automatic)
  4 4 4 0 0 0


-- 
University of California, Berkeley
Department of Letter and Sciences