! Pwscf input file created with ciftopw.py ! Compound: Sr2NbN3 &control calculation = 'bands' prefix = 'Sr2NbN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0218643217895913 celldm(2) = 1.0000000000000000 celldm(3) = 1.9721938699653432 celldm(4) = 0.0212367948820589 celldm(5) = 0.0212367948820589 celldm(6) = -0.5572531336555058 nat = 24 ntyp = 3 ecutwfc = 48.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-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 262 0.00000000 0.00000000 0.00000000 1.0 0.00944348 0.00944348 0.00039552 1.0 0.01888695 0.01888695 0.00079104 1.0 0.02833043 0.02833043 0.00118657 1.0 0.03777390 0.03777390 0.00158209 1.0 0.04721738 0.04721738 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