! Pwscf input file created with ciftopw.py ! Compound: K2OsNCl5 &control calculation = 'bands' prefix = 'K2OsNCl5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8289908834377346 celldm(2) = 1.0000000000000002 celldm(3) = 0.9226262439503407 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3539380134629184 nat = 18 ntyp = 4 ecutwfc = 55.00000000 ecutrho = 321.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 0.00000000 0.00000000 1.0 0.01367752 0.01367752 0.00000000 1.0 0.02735505 0.02735505 0.00000000 1.0 0.04103257 0.04103257 0.00000000 1.0 0.05471009 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