! Pwscf input file created with ciftopw.py ! Compound: SrNi5As3 &control calculation = 'bands' prefix = 'SrNi5As3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0973168183815059 celldm(2) = 1.0000000000000002 celldm(3) = 1.8573409580436280 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8276012080339916 nat = 18 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 263.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 0.00594745 0.00594745 0.00000000 1.0 0.01189490 0.01189490 0.00000000 1.0 0.01784235 0.01784235 0.00000000 1.0 0.02378980 0.02378980 0.00000000 1.0 0.02973725 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