! Pwscf input file created with pymatgen.py ! Compound: K2AgAs &control calculation = 'bands' prefix = 'K2AgAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0678943280899507 celldm(2) = 1.0000000000000002 celldm(3) = 0.9426789914210794 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2309491757332333 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 278.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 0.01230881 0.01230881 0.00000000 1.0 0.02461761 0.02461761 0.00000000 1.0 0.03692642 0.03692642 0.00000000 1.0 0.04923523 0.04923523 0.00000000 1.0 0.06154403 0.06154403 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