! Pwscf input file created with ciftopw.py ! Compound: NaScCl4 &control calculation = 'bands' prefix = 'NaScCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6936244199320001 celldm(2) = 1.0289269553975435 celldm(3) = 2.5117970265029088 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 260 0.00000000 0.00000000 0.00000000 1.0 0.01923077 -0.00000000 0.00000000 1.0 0.03846154 -0.00000000 0.00000000 1.0 0.05769231 0.00000000 0.00000000 1.0 0.07692308 -0.00000000 0.00000000 1.0 0.09615385 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