! Pwscf input file created with ciftopw.py ! Compound: Sr(Ni2B)6 &control calculation = 'bands' prefix = 'SrxNi2Bx6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4685130795382921 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2485060809986809 celldm(5) = -0.2485060809986809 celldm(6) = -0.2485060809986809 nat = 19 ntyp = 3 ecutwfc = 43.00000000 ecutrho = 325.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 0.01026868 -0.01537234 0.01026868 1.0 0.02053737 -0.03074469 0.02053737 1.0 0.03080605 -0.04611703 0.03080605 1.0 0.04107473 -0.06148937 0.04107473 1.0 0.05134341 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