! Pwscf input file created with pymatgen.py ! Compound: CaC2 &control calculation = 'bands' prefix = 'CaC2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9597963987654845 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5735550651978482 celldm(5) = -0.5735550651978482 celldm(6) = 0.1471101303956959 nat = 3 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 413 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00862069 1.0 -0.00000000 0.00000000 0.01724138 1.0 -0.00000000 0.00000000 0.02586207 1.0 -0.00000000 0.00000000 0.03448276 1.0 -0.00000000 0.00000000 0.04310345 1.0 -0.00000000 0.00000000 0.05172414 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