! Pwscf input file created with ciftopw.py
! Compound: RbGa7
&control
calculation = 'bands'
prefix = 'RbGa7'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 19.3821121535078547
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = 0.7928349393147837
celldm(5) = 0.7928349393147837
celldm(6) = 0.7928349393147838
nat = 16
ntyp = 2
ecutwfc = 44.00000000
ecutrho = 259.00000000
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
Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
196
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0.03448276 0.00000000 0.00000000 1.0
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