! Pwscf input file created with ciftopw.py ! Compound: Sr3(SiAs2)2 &control calculation = 'bands' prefix = 'Sr3xSiAs2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.1251451671218753 celldm(2) = 1.0000000000000000 celldm(3) = 0.7690210901123138 celldm(4) = 0.2575439641734806 celldm(5) = 0.2575439641734806 celldm(6) = -0.5394759932189419 nat = 18 ntyp = 3 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 221 0.00000000 0.00000000 0.00000000 1.0 0.01299143 0.01299143 0.00257304 1.0 0.02598287 0.02598287 0.00514608 1.0 0.03897430 0.03897430 0.00771912 1.0 0.05196573 0.05196573 0.01029216 1.0 0.06495717 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