! Pwscf input file created with ciftopw.py ! Compound: CaCd2 &control calculation = 'bands' prefix = 'CaCd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6728092885129993 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6822738322708508 celldm(5) = -0.2534125607437739 celldm(6) = -0.0643136069853751 nat = 6 ntyp = 2 ecutwfc = 46.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 325 0.00000000 0.00000000 0.00000000 1.0 -0.00778817 0.00778817 0.00778817 1.0 -0.01557633 0.01557633 0.01557633 1.0 -0.02336450 0.02336450 0.02336450 1.0 -0.03115267 0.03115267 0.03115267 1.0 -0.03894084 0.03894084 0.03894084 1.0 -0.04672900 0.04672900 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