! Pwscf input file created with ciftopw.py ! Compound: BaHf(PO4)2 &control calculation = 'bands' prefix = 'BaHfxPO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4923030527428232 celldm(2) = 1.0000000000000000 celldm(3) = 1.5689600110865569 celldm(4) = 0.0470048423926766 celldm(5) = 0.0470048423926766 celldm(6) = 0.4448753278833488 nat = 12 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 324.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-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 300 0.00000000 0.00000000 0.00000000 1.0 0.01351351 0.01351351 -0.00000000 1.0 0.02702703 0.02702703 -0.00000000 1.0 0.04054054 0.04054054 -0.00000000 1.0 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