! Pwscf input file created with ciftopw.py ! Compound: Y2O3 &control calculation = 'bands' prefix = 'Y2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6984572440782735 celldm(2) = 1.0000000000000000 celldm(3) = 1.1818325421106446 celldm(4) = 0.1684041277847874 celldm(5) = 0.1684041277847874 celldm(6) = 0.8810268742919158 nat = 15 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 348 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.06521739 0.06521739 -0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.10869565 0.10869565 -0.00000000 1.0 0.13043478 0.13043478 -0.00000000 1.0 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