! Pwscf input file created with ciftopw.py ! Compound: InPO4 &control calculation = 'bands' prefix = 'InPO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9544434682974288 celldm(2) = 1.0000000000000002 celldm(3) = 1.4280927466723323 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3725887430742956 nat = 12 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF In 114.8180 In.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 362 0.00000000 0.00000000 0.00000000 1.0 0.00827898 0.00827898 0.00000000 1.0 0.01655796 0.01655796 0.00000000 1.0 0.02483694 0.02483694 0.00000000 1.0 0.03311592 0.03311592 0.00000000 1.0 0.04139491 0.04139491 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