! Pwscf input file created with ciftopw.py ! Compound: Na2SeO4 &control calculation = 'scf' prefix = 'Na2SeO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2879495022303065 celldm(2) = 0.8646126017857420 celldm(3) = 0.7325438131679773 celldm(4) = 0.2243372036765514 celldm(5) = 0.5385790398198562 celldm(6) = 0.7002757711690797 nat = 14 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 5 0 0 0