! Pwscf input file created with ciftopw.py ! Compound: ScCd7 &control calculation = 'bands' prefix = 'ScCd7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6952691491893894 celldm(2) = 1.0000000000000002 celldm(3) = 1.5036669810076913 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3035839631968117 nat = 16 ntyp = 2 ecutwfc = 51.00000000 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.01162297 0.01162297 0.00000000 1.0 0.02324594 0.02324594 0.00000000 1.0 0.03486891 0.03486891 0.00000000 1.0 0.04649187 0.04649187 0.00000000 1.0 0.05811484 0.05811484 0.00000000 1.0 0.06973781 0.06973781 0.00000000 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