! Pwscf input file created with ciftopw.py ! Compound: Sc2Te3 &control calculation = 'bands' prefix = 'Sc2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.7172296220347114 celldm(2) = 0.9532607425906107 celldm(3) = 0.5232705421583435 celldm(4) = 0.1829523353171739 celldm(5) = 0.3488692631352081 celldm(6) = 0.8575271749000581 nat = 20 ntyp = 2 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 Te 127.6000 Te.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 244 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.01785714 1.0 0.03571429 0.00000000 0.03571429 1.0 0.05357143 0.00000000 0.05357143 1.0 0.07142857 0.00000000 0.07142857 1.0 0.08928571 0.00000000 0.08928571 1.0 0.10714286 0.00000000 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