! Pwscf input file created with ciftopw.py ! Compound: RbAuSe &control calculation = 'bands' prefix = 'RbAuSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1509137646269316 celldm(2) = 1.0000000000000002 celldm(3) = 1.2554842219452527 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2029731164049398 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 Rb 85.4678 Rb.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 328 0.00000000 0.00000000 0.00000000 1.0 0.01065736 0.01065736 0.00000000 1.0 0.02131471 0.02131471 0.00000000 1.0 0.03197207 0.03197207 0.00000000 1.0 0.04262942 0.04262942 0.00000000 1.0 0.05328678 0.05328678 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