! Pwscf input file created with ciftopw.py ! Compound: Sr5(AuO4)2 &control calculation = 'scf' prefix = 'Sr5xAuO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6911765583941616 celldm(2) = 0.8087697075839011 celldm(3) = 0.8085485600399916 celldm(4) = 0.2353917165551839 celldm(5) = 0.6181708702739830 celldm(6) = 0.6184440741178652 nat = 15 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-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.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 automatic 5 5 5 0 0 0