! Pwscf input file created with pymatgen.py ! Compound: Al2O3 &control calculation = 'bands' prefix = 'Al2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.2713906463155000 celldm(2) = 1.2191790643484497 celldm(3) = 2.5367270120093206 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 397 0.50000000 0.00000000 0.00000000 1.0 0.49122807 -0.00000000 0.00000000 1.0 0.48245614 0.00000000 0.00000000 1.0 0.47368421 -0.00000000 0.00000000 1.0 0.46491228 0.00000000 0.00000000 1.0 0.45614035 -0.00000000 0.00000000 1.0 0.44736842 0.00000000 0.00000000 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