! Pwscf input file created with ciftopw.py ! Compound: Y4Ni13C4 &control calculation = 'bands' prefix = 'Y4Ni13C4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8999301294726418 celldm(2) = 1.0000000000000002 celldm(3) = 0.4626877737997332 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0320153263726112 nat = 21 ntyp = 3 ecutwfc = 42.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.01794403 0.01794403 0.00000000 1.0 0.03588807 0.03588807 0.00000000 1.0 0.05383210 0.05383210 0.00000000 1.0 0.07177614 0.07177614 0.00000000 1.0 0.08972017 0.08972017 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