! Pwscf input file created with ciftopw.py ! Compound: Sr &control calculation = 'bands' prefix = 'Sr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9700019706818264 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 1 ntyp = 1 ecutwfc = 40.00000000 ecutrho = 263.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 308 0.00000000 0.00000000 0.00000000 1.0 0.00769231 -0.00769231 0.00769231 1.0 0.01538462 -0.01538462 0.01538462 1.0 0.02307692 -0.02307692 0.02307692 1.0 0.03076923 -0.03076923 0.03076923 1.0 0.03846154 -0.03846154 0.03846154 1.0 0.04615385 -0.04615385 0.04615385 1.0 0.05384615 -0.05384615 0.05384615 1.0 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