! 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) = 7.4455203966600001 celldm(2) = 1.0165554087737594 celldm(3) = 1.8313344898118362 celldm(4) = 0.2668066007947230 celldm(5) = 0.2591783450363108 celldm(6) = 0.4251029384063758 nat = 6 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 311 0.50000000 0.00000000 0.00000000 1.0 0.48888889 0.00000000 -0.00000000 1.0 0.47777778 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.45555556 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.43333333 0.00000000 -0.00000000 1.0 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