! Pwscf input file created with ciftopw.py ! Compound: SrCd2 &control calculation = 'bands' prefix = 'SrCd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9893240931360907 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6837192440119446 celldm(5) = -0.2034254905613352 celldm(6) = -0.1128552654267198 nat = 6 ntyp = 2 ecutwfc = 40.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 320 0.00000000 0.00000000 0.00000000 1.0 -0.00788672 0.00788672 0.00788672 1.0 -0.01577343 0.01577343 0.01577343 1.0 -0.02366015 0.02366015 0.02366015 1.0 -0.03154687 0.03154687 0.03154687 1.0 -0.03943359 0.03943359 0.03943359 1.0 -0.04732030 0.04732030 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