! Pwscf input file created with ciftopw.py ! Compound: Cr2NiS4 &control calculation = 'bands' prefix = 'Cr2NiS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2706538167233958 celldm(2) = 1.0000000000000000 celldm(3) = 0.9147819294976556 celldm(4) = 0.4416718282708065 celldm(5) = 0.4416718282708065 celldm(6) = 0.8612974388194218 nat = 7 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 380 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 0.00000000 1.0 0.03448276 0.03448276 0.00000000 1.0 0.05172414 0.05172414 -0.00000000 1.0 0.06896552 0.06896552 0.00000000 1.0 0.08620690 0.08620690 -0.00000000 1.0 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