! Pwscf input file created with ciftopw.py
! Compound: Mg2BeB2Ir5
&control
calculation = 'bands'
prefix = 'Mg2BeB2Ir5'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 17.3835893728109987
celldm(2) = 1.0000000000000000
celldm(3) = 0.3130775084248288
celldm(4) = 0.0000000000000001
celldm(5) = 0.0000000000000001
celldm(6) = 0.0000000000000001
nat = 20
ntyp = 4
ecutwfc = 81.00000000
ecutrho = 871.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-05
mixing_beta = 3.00000000e-01
/
ATOMIC_SPECIES
Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF
B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
296
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