! Pwscf input file created with ciftopw.py ! Compound: Sr(FeAs)2 &control calculation = 'bands' prefix = 'SrxFeAsx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8055482725190490 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8323144183694833 celldm(5) = -0.8323144183694833 celldm(6) = 0.6646288367389672 nat = 5 ntyp = 3 ecutwfc = 46.00000000 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 Fe 55.8450 Fe.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 350 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00877193 1.0 0.00000000 -0.00000000 0.01754386 1.0 0.00000000 -0.00000000 0.02631579 1.0 0.00000000 -0.00000000 0.03508772 1.0 0.00000000 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