! Pwscf input file created with pymatgen.py ! Compound: CuF2 &control calculation = 'bands' prefix = 'CuF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5793559900599998 celldm(2) = 0.7312775330396476 celldm(3) = 1.0110132158590308 celldm(4) = 0.1161506981940636 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 348 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.02857143 1.0 0.00000000 0.00000000 0.04285714 1.0 0.00000000 0.00000000 0.05714286 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08571429 1.0 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