! Pwscf input file created with ciftopw.py ! Compound: Ca3Au4 &control calculation = 'bands' prefix = 'Ca3Au4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.4407273088644867 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4128533506281234 celldm(5) = -0.4128533506281234 celldm(6) = -0.4128533506281238 nat = 14 ntyp = 2 ecutwfc = 46.00000000 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 Ca 40.0780 Ca.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 221 0.00000000 0.00000000 0.00000000 1.0 0.01310718 -0.02392986 0.01310718 1.0 0.02621435 -0.04785972 0.02621435 1.0 0.03932153 -0.07178958 0.03932153 1.0 0.05242871 -0.09571944 0.05242871 1.0 0.06553588 -0.11964930 0.06553588 1.0 0.07864306 -0.14357916 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