! Pwscf input file created with pymatgen.py ! Compound: Re3B &control calculation = 'bands' prefix = 'Re3B' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2161135647150747 celldm(2) = 1.0000000000000002 celldm(3) = 1.4890020712699903 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8242892760284973 nat = 8 ntyp = 2 ecutwfc = 54.00000000 ecutrho = 325.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 424 0.00000000 0.00000000 0.00000000 1.0 0.00456799 0.00456799 0.00000000 1.0 0.00913598 0.00913598 0.00000000 1.0 0.01370397 0.01370397 0.00000000 1.0 0.01827196 0.01827196 0.00000000 1.0 0.02283994 0.02283994 0.00000000 1.0 0.02740793 0.02740793 0.00000000 1.0 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