! Pwscf input file created with ciftopw.py ! Compound: Cr3AsC &control calculation = 'bands' prefix = 'Cr3AsC' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0729050693835482 celldm(2) = 1.0000000000000002 celldm(3) = 1.4014083365816830 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8355442466665689 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 327.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF As 74.9216 As.rel-pbe-n-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 402 0.00000000 0.00000000 0.00000000 1.0 0.00486426 0.00486426 0.00000000 1.0 0.00972853 0.00972853 0.00000000 1.0 0.01459279 0.01459279 0.00000000 1.0 0.01945706 0.01945706 0.00000000 1.0 0.02432132 0.02432132 0.00000000 1.0 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