! Pwscf input file created with ciftopw.py ! Compound: CoSn3 &control calculation = 'bands' prefix = 'CoSn3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9991939651821689 celldm(2) = 1.0000000000000002 celldm(3) = 0.6970084567126137 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7572445476787242 nat = 16 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.00981160 0.00981160 0.00000000 1.0 0.01962320 0.01962320 0.00000000 1.0 0.02943480 0.02943480 0.00000000 1.0 0.03924640 0.03924640 0.00000000 1.0 0.04905800 0.04905800 0.00000000 1.0 0.05886960 0.05886960 0.00000000 1.0 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