! Pwscf input file created with ciftopw.py ! Compound: Cs4FeO3 &control calculation = 'scf' prefix = 'Cs4FeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3512920574827998 celldm(2) = 1.0085347902394837 celldm(3) = 1.4067542320104174 celldm(4) = 0.1610009551368390 celldm(5) = 0.3202327301884069 celldm(6) = 0.4377278710757799 nat = 16 ntyp = 3 ecutwfc = 80.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 4 3 0 0 0