! 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) = 8.2732369448002565 celldm(2) = 1.0000000000000000 celldm(3) = 1.0328896632930067 celldm(4) = 0.4485888249612340 celldm(5) = 0.4485888249612340 celldm(6) = 0.4889780322498041 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 375 0.00000000 0.00000000 0.00000000 1.0 0.01020408 0.01020408 0.00000000 1.0 0.02040816 0.02040816 0.00000000 1.0 0.03061224 0.03061224 0.00000000 1.0 0.04081633 0.04081633 0.00000000 1.0 0.05102041 0.05102041 0.00000000 1.0 0.06122449 0.06122449 0.00000000 1.0 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