! Pwscf input file created with ciftopw.py ! Compound: Ba(SiNi)2 &control calculation = 'bands' prefix = 'BaxSiNix2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9544053133888086 celldm(2) = 1.0000000000000002 celldm(3) = 2.6916651354604486 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1922819147059860 nat = 10 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 236.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-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 350 0.00000000 0.00000000 0.00000000 1.0 0.00838728 0.00838728 0.00000000 1.0 0.01677456 0.01677456 0.00000000 1.0 0.02516183 0.02516183 0.00000000 1.0 0.03354911 0.03354911 0.00000000 1.0 0.04193639 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