! Pwscf input file created with ciftopw.py ! Compound: Zr3Rh5 &control calculation = 'bands' prefix = 'Zr3Rh5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5152581774740472 celldm(2) = 1.0000000000000004 celldm(3) = 1.5494833509710286 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2118934114503738 nat = 16 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 302 0.00000000 0.00000000 0.00000000 1.0 0.01085730 0.01085730 0.00000000 1.0 0.02171461 0.02171461 0.00000000 1.0 0.03257191 0.03257191 0.00000000 1.0 0.04342921 0.04342921 0.00000000 1.0 0.05428652 0.05428652 0.00000000 1.0 0.06514382 0.06514382 0.00000000 1.0 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