! Pwscf input file created with ciftopw.py ! Compound: Ba2I2O &control calculation = 'bands' prefix = 'Ba2I2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2447045729644444 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6888590685796180 celldm(5) = -0.6222384365008952 celldm(6) = 0.3110975050805129 nat = 10 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 0.00000000 0.00000000 1.0 -0.01066649 0.01066649 0.01066649 1.0 -0.02133299 0.02133299 0.02133299 1.0 -0.03199948 0.03199948 0.03199948 1.0 -0.04266598 0.04266598 0.04266598 1.0 -0.05333247 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