! Pwscf input file created with ciftopw.py ! Compound: YCd3 &control calculation = 'bands' prefix = 'YCd3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2338572052370029 celldm(2) = 1.0000000000000002 celldm(3) = 0.7471563919252008 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4080574534082946 nat = 8 ntyp = 2 ecutwfc = 39.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.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 328 0.00000000 0.00000000 0.00000000 1.0 0.01109685 0.01109685 0.00000000 1.0 0.02219370 0.02219370 0.00000000 1.0 0.03329054 0.03329054 0.00000000 1.0 0.04438739 0.04438739 0.00000000 1.0 0.05548424 0.05548424 0.00000000 1.0 0.06658109 0.06658109 0.00000000 1.0 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