! Pwscf input file created with ciftopw.py ! Compound: KAuSe &control calculation = 'bands' prefix = 'KAuSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8146877674045552 celldm(2) = 1.0000000000000000 celldm(3) = 1.2846309630430748 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2182461457209114 nat = 6 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 424.00000000 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 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 Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 334 0.00000000 0.00000000 0.00000000 1.0 0.01026065 0.01026065 0.00000000 1.0 0.02052130 0.02052130 0.00000000 1.0 0.03078196 0.03078196 0.00000000 1.0 0.04104261 0.04104261 0.00000000 1.0 0.05130326 0.05130326 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