! Pwscf input file created with ciftopw.py ! Compound: KAsSe2 &control calculation = 'bands' prefix = 'KAsSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3886736175138843 celldm(2) = 1.0000000000000000 celldm(3) = 1.9260349974679012 celldm(4) = 0.1812973098388679 celldm(5) = 0.1812973098388679 celldm(6) = -0.3012505837502408 nat = 16 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 278.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 233 0.00000000 0.00000000 0.00000000 1.0 0.01200768 0.01200768 0.00419290 1.0 0.02401536 0.02401536 0.00838580 1.0 0.03602304 0.03602304 0.01257870 1.0 0.04803072 0.04803072 0.01677160 1.0 0.06003840 0.06003840 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