! Pwscf input file created with ciftopw.py ! Compound: ScSi &control calculation = 'bands' prefix = 'ScSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0617778852023072 celldm(2) = 1.0000000000000002 celldm(3) = 0.6868297055072637 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7202057166570996 nat = 4 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 444 0.00000000 0.00000000 0.00000000 1.0 0.00631876 0.00631876 0.00000000 1.0 0.01263752 0.01263752 0.00000000 1.0 0.01895628 0.01895628 0.00000000 1.0 0.02527504 0.02527504 0.00000000 1.0 0.03159379 0.03159379 0.00000000 1.0 0.03791255 0.03791255 0.00000000 1.0 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