! Pwscf input file created with ciftopw.py ! Compound: Sb &control calculation = 'bands' prefix = 'Sb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3473383773771435 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1054037687166264 celldm(5) = -0.1054037687166264 celldm(6) = -0.7891924625667467 nat = 4 ntyp = 1 ecutwfc = 27.00000000 ecutrho = 242.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 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