&control calculation = 'scf', restart_mode = 'from_scratch', wf_collect = .false., prefix = 'ce2o3_soliddmft', tstress = .true., tprnfor = .true., pseudo_dir = 'pseudo/', outdir = 'QE_tmp/', / &system ibrav = 0, celldm(1) = 7.3510340956, nat = 5, ntyp = 2, ecutwfc = 70.0, ecutrho = 840.0, occupations = 'smearing', degauss = 0.01, smearing = 'm-p', / &electrons conv_thr = 1.0d-8, mixing_beta = 0.7, mixing_mode = 'local-TF' / ATOMIC_SPECIES Ce 140.116 Ce.pbe-spdfn-rrkjus_psl.1.0.0.UPF O 15.9994 o_pbe_v1.2.uspp.F.UPF CELL_PARAMETERS {alat} 1.0000000000 0.0000000000 0.0000000000 -0.5000000000 0.8660254038 0.0000000000 0.0000000000 0.0000000000 1.5574077247 ATOMIC_POSITIONS crystal Ce 0.66666700000000 0.33333300000000 0.75412000000000 Ce 0.33333300000000 0.66666700000000 0.24588000000000 O 0.66666700000000 0.33333300000000 0.35741800000000 O 0.33333300000000 0.66666700000000 0.64258200000000 O 0.00000000000000 0.00000000000000 0.00000000000000 K_POINTS automatic 4 4 3 0 0 0