! Pwscf input file created with ciftopw.py ! Compound: K3AlO3 &control calculation = 'bands' prefix = 'K3AlO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3122935667664883 celldm(2) = 1.0000000000000000 celldm(3) = 0.9899644256330919 celldm(4) = 0.1157708993125955 celldm(5) = 0.1157708993125955 celldm(6) = -0.4277901779141466 nat = 14 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.01094348 0.01094348 0.00125422 1.0 0.02188697 0.02188697 0.00250845 1.0 0.03283045 0.03283045 0.00376267 1.0 0.04377394 0.04377394 0.00501689 1.0 0.05471742 0.05471742 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