! Pwscf input file created with ciftopw.py ! Compound: Cd &control calculation = 'bands' prefix = 'Cd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.7802756647383866 celldm(2) = 1.0024464474235897 celldm(3) = 1.1547555987111910 celldm(4) = -0.3221609655172027 celldm(5) = -0.3219597467870484 celldm(6) = -0.0017264065695636 nat = 1 ntyp = 1 ecutwfc = 38.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 148 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47222222 0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.38888889 0.00000000 1.0 0.00000000 -0.36111111 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 1.0 0.00000000 -0.30555556 -0.00000000 1.0 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