! Pwscf input file created with ciftopw.py ! Compound: Co(TePd)2 &control calculation = 'bands' prefix = 'CoxTePdx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0361647879239424 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7121704164359327 celldm(5) = -0.5823650410409928 celldm(6) = 0.2945354574769258 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 545.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Co 58.9332 Co.rel-pbe-oncvpsp.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 crystal 309 0.00000000 0.00000000 0.00000000 1.0 -0.00825907 0.00825907 0.00825907 1.0 -0.01651813 0.01651813 0.01651813 1.0 -0.02477720 0.02477720 0.02477720 1.0 -0.03303627 0.03303627 0.03303627 1.0 -0.04129534 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