! Pwscf input file created with ciftopw.py ! Compound: Hf3Ni7 &control calculation = 'bands' prefix = 'Hf3Ni7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3092971471482002 celldm(2) = 1.0115447204396821 celldm(3) = 1.1709140593816207 celldm(4) = -0.2566267645987094 celldm(5) = -0.2520693582431137 celldm(6) = -0.3860670497171766 nat = 20 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 220 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 0.00000000 1.0 0.00000000 -0.46551724 -0.00000000 1.0 0.00000000 -0.44827586 -0.00000000 1.0 0.00000000 -0.43103448 0.00000000 1.0 0.00000000 -0.41379310 0.00000000 1.0 0.00000000 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