! Pwscf input file created with ciftopw.py ! Compound: Te3(PdBr)4 &control calculation = 'scf' prefix = 'Te3xPdBrx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9207524847260977 celldm(2) = 1.0029792638488293 celldm(3) = 1.0264810264810267 celldm(4) = -0.1296609437700320 celldm(5) = -0.2863406106561988 celldm(6) = 0.0209773188000400 nat = 22 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 3 3 3 0 0 0