! Pwscf input file created with ciftopw.py ! Compound: SrNi5P3 &control calculation = 'bands' prefix = 'SrNi5P3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6517524355552720 celldm(2) = 1.0000000000000002 celldm(3) = 1.8808460285818474 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8278439442983152 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 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 326 0.00000000 0.00000000 0.00000000 1.0 0.00569888 0.00569888 0.00000000 1.0 0.01139776 0.01139776 0.00000000 1.0 0.01709665 0.01709665 0.00000000 1.0 0.02279553 0.02279553 0.00000000 1.0 0.02849441 0.02849441 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