! Pwscf input file created with ciftopw.py ! Compound: Cr4As3 &control calculation = 'bands' prefix = 'Cr4As3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8842034845816364 celldm(2) = 1.0000000000000000 celldm(3) = 1.3643242417518202 celldm(4) = 0.2039063784387821 celldm(5) = 0.2039063784387821 celldm(6) = 0.8650572241918808 nat = 14 ntyp = 2 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 349 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 0.00000000 1.0 0.04000000 0.04000000 0.00000000 1.0 0.06000000 0.06000000 0.00000000 1.0 0.08000000 0.08000000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.12000000 0.12000000 0.00000000 1.0 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