! Pwscf input file created with ciftopw.py
! Compound: KNaMg2Si4(O5F)2
&control
calculation = 'bands'
prefix = 'KNaMg2Si4xO5Fx2'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 9.9290142261308301
celldm(2) = 1.0000000000000000
celldm(3) = 1.9407300131688918
celldm(4) = 0.0881025145042402
celldm(5) = 0.0881025145042402
celldm(6) = -0.4971808525691109
nat = 20
ntyp = 6
ecutwfc = 67.00000000
ecutrho = 386.00000000
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
O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF
K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
304
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