! Pwscf input file created with ciftopw.py ! Compound: Re3B &control calculation = 'bands' prefix = 'Re3B' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2134592524803693 celldm(2) = 1.0000000000000000 celldm(3) = 1.4886516402044752 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8243217799187791 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-05 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 0.00456791 0.00456791 0.00000000 1.0 0.00913582 0.00913582 0.00000000 1.0 0.01370372 0.01370372 0.00000000 1.0 0.01827163 0.01827163 0.00000000 1.0 0.02283954 0.02283954 0.00000000 1.0 0.02740745 0.02740745 0.00000000 1.0 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