! Pwscf input file created with ciftopw.py ! Compound: PAuS4 &control calculation = 'bands' prefix = 'PAuS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1323758011990002 celldm(2) = 1.1816329994907486 celldm(3) = 1.3686980139195384 celldm(4) = 0.2048377285537253 celldm(5) = 0.0420500329206822 celldm(6) = 0.1858381108425614 nat = 12 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 210 0.50000000 0.00000000 0.00000000 1.0 0.48214286 -0.00000000 -0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.44642857 -0.00000000 -0.00000000 1.0 0.42857143 -0.00000000 -0.00000000 1.0 0.41071429 -0.00000000 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