Dear Stephen Zhang
crystal_b for positions is meaningless, it is used only for specifying
K-POINTSÂ paths in band structure calculations, that's why the program
gets confused and uses Bohrs.
Please have a look to the documentation here
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1064
for the possible modes to write atomic positions in the input
best wishes
Pietro
On 11/07/20 20:42, Stephen Zhang wrote:
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
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