! Pwscf input file created with ciftopw.py ! Compound: SrSi &control calculation = 'bands' prefix = 'SrSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.4937827750640515 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9075813365479269 celldm(5) = -0.3488345487903340 celldm(6) = 0.2564158853382610 nat = 20 ntyp = 2 ecutwfc = 44.00000000 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 Si 28.0855 Si.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 240 0.00000000 0.00000000 0.00000000 1.0 -0.00766827 0.00766827 0.00766827 1.0 -0.01533653 0.01533653 0.01533653 1.0 -0.02300480 0.02300480 0.02300480 1.0 -0.03067307 0.03067307 0.03067307 1.0 -0.03834134 0.03834134 0.03834134 1.0 -0.04600960 0.04600960 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