! Pwscf input file created with ciftopw.py ! Compound: Sr(Cu2Sn)2 &control calculation = 'bands' prefix = 'SrxCu2Snx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1779378601214709 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3128551623530035 celldm(5) = -0.3128551623530035 celldm(6) = -0.3742896752939930 nat = 14 ntyp = 3 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-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 246 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 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