! Pwscf input file created with ciftopw.py ! Compound: Sc7CoI12 &control calculation = 'bands' prefix = 'Sc7CoI12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.3790967243008865 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2949014173663432 celldm(5) = -0.2949014173663432 celldm(6) = -0.2949014173663432 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 402.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 183 0.00000000 0.00000000 0.00000000 1.0 0.01544519 -0.02455481 0.01544519 1.0 0.03089038 -0.04910962 0.03089038 1.0 0.04633557 -0.07366443 0.04633557 1.0 0.06178076 -0.09821924 0.06178076 1.0 0.07722596 -0.12277404 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