! Pwscf input file created with ciftopw.py ! Compound: ScSi3Ni &control calculation = 'bands' prefix = 'ScSi3Ni' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.8154468806503488 celldm(2) = 1.0000000000000000 celldm(3) = 0.3638224609042170 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9334691896894609 nat = 10 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 394 0.00000000 0.00000000 0.00000000 1.0 0.00601401 0.00601401 0.00000000 1.0 0.01202802 0.01202802 0.00000000 1.0 0.01804204 0.01804204 0.00000000 1.0 0.02405605 0.02405605 0.00000000 1.0 0.03007006 0.03007006 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