! Pwscf input file created with ciftopw.py ! Compound: Sc7NCl12 &control calculation = 'bands' prefix = 'Sc7NCl12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2260471951805538 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2996057823719989 celldm(5) = -0.2996057823719989 celldm(6) = -0.2996057823719989 nat = 20 ntyp = 3 ecutwfc = 51.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 208 0.00000000 0.00000000 0.00000000 1.0 0.01326662 -0.02121614 0.01326662 1.0 0.02653324 -0.04243227 0.02653324 1.0 0.03979987 -0.06364841 0.03979987 1.0 0.05306649 -0.08486454 0.05306649 1.0 0.06633311 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