! Pwscf input file created with ciftopw.py
! Compound: Rb2Li2GeO4
&control
calculation = 'bands'
prefix = 'Rb2Li2GeO4'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 10.5945597847295989
celldm(2) = 1.0262735445205475
celldm(3) = 1.5685038536482256
celldm(4) = 0.1165595256319173
celldm(5) = 0.2715780597705722
celldm(6) = 0.0814166593064783
nat = 18
ntyp = 4
ecutwfc = 103.00000000
ecutrho = 412.00000000
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
O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
226
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