! Pwscf input file created with ciftopw.py ! Compound: Sr8In4Cu3N5 &control calculation = 'bands' prefix = 'Sr8In4Cu3N5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.6809966686817361 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9446842654075430 celldm(5) = -0.4124559138122997 celldm(6) = 0.3571401792198430 nat = 20 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 321.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 277 0.00000000 0.00000000 0.00000000 1.0 -0.00605092 0.00605092 0.00605092 1.0 -0.01210185 0.01210185 0.01210185 1.0 -0.01815277 0.01815277 0.01815277 1.0 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