! Pwscf input file created with ciftopw.py ! Compound: Ba2Cu3P4 &control calculation = 'bands' prefix = 'Ba2Cu3P4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8046512592916546 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7262850923130636 celldm(5) = -0.3754857866996219 celldm(6) = 0.1017708790126859 nat = 18 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 253 0.00000000 0.00000000 0.00000000 1.0 -0.00975337 0.00975337 0.00975337 1.0 -0.01950675 0.01950675 0.01950675 1.0 -0.02926012 0.02926012 0.02926012 1.0 -0.03901349 0.03901349 0.03901349 1.0 -0.04876687 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