! Pwscf input file created with ciftopw.py ! Compound: Au2O3 &control calculation = 'scf' prefix = 'Au2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6745431838103677 celldm(2) = 0.8070831415750971 celldm(3) = 0.6750311759363514 celldm(4) = 0.0982461926476556 celldm(5) = 0.5957383301264896 celldm(6) = 0.7407638986208809 nat = 10 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 424.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.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 automatic 7 7 7 0 0 0