! Pwscf input file created with ciftopw.py
! Compound: Y2Ge5Ir3
&control
calculation = 'bands'
prefix = 'Y2Ge5Ir3'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 15.6944255700727524
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.7425046764883538
celldm(5) = -0.2520143888023750
celldm(6) = -0.0054809347092711
nat = 20
ntyp = 3
ecutwfc = 57.00000000
ecutrho = 320.00000000
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
Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
255
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