! Pwscf input file created with ciftopw.py ! Compound: AuClO &control calculation = 'bands' prefix = 'AuClO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3974873583719987 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.3979486313076102 celldm(5) = -0.3979486313076102 celldm(6) = -0.3979486313076102 nat = 18 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-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 218 0.00000000 0.00000000 0.00000000 1.0 0.01324692 -0.02379011 0.01324692 1.0 0.02649385 -0.04758023 0.02649385 1.0 0.03974077 -0.07137034 0.03974077 1.0 0.05298769 -0.09516045 0.05298769 1.0 0.06623462 -0.11895057 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