! Pwscf input file created with ciftopw.py ! Compound: CuTe &control calculation = 'bands' prefix = 'CuTe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.9715341252399998 celldm(2) = 2.1930379746835440 celldm(3) = 2.9772151898734176 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 372 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.03000000 0.00000000 0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 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