! Pwscf input file created with ciftopw.py ! Compound: HfBe &control calculation = 'bands' prefix = 'HfBe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9617242032429569 celldm(2) = 1.0000000000000000 celldm(3) = 0.7056791109305669 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7992795684607883 nat = 4 ntyp = 2 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 472 0.00000000 0.00000000 0.00000000 1.0 0.00524319 0.00524319 0.00000000 1.0 0.01048638 0.01048638 0.00000000 1.0 0.01572957 0.01572957 0.00000000 1.0 0.02097275 0.02097275 0.00000000 1.0 0.02621594 0.02621594 0.00000000 1.0 0.03145913 0.03145913 0.00000000 1.0 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