! Pwscf input file created with ciftopw.py ! Compound: Ta4Co2PdSe12 &control calculation = 'bands' prefix = 'Ta4Co2PdSe12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6547095603882198 celldm(2) = 1.0000000000000000 celldm(3) = 2.8550123055661976 celldm(4) = 0.3156570209606631 celldm(5) = 0.3156570209606631 celldm(6) = 0.8701219114137115 nat = 19 ntyp = 4 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 353 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.05769231 0.05769231 -0.00000000 1.0 0.07692308 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