! Pwscf input file created with ciftopw.py ! Compound: KMgAs &control calculation = 'bands' prefix = 'KMgAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5906943459940006 celldm(2) = 1.0000000000000000 celldm(3) = 1.6973163220413550 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 310 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01428571 0.00000000 1.0 0.00000000 0.02857143 0.00000000 1.0 0.00000000 0.04285714 0.00000000 1.0 0.00000000 0.05714286 0.00000000 1.0 0.00000000 0.07142857 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