! Pwscf input file created with ciftopw.py ! Compound: AuSe &control calculation = 'scf' prefix = 'AuSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6196984659380842 celldm(2) = 1.0000000000000000 celldm(3) = 1.3728396868961887 celldm(4) = 0.2529027417417118 celldm(5) = 0.2529027417417118 celldm(6) = 0.6775537235270085 nat = 4 ntyp = 2 ecutwfc = 42.00000000 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 Se 78.9600 Se.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 4 0 0 0