! Pwscf input file created with ciftopw.py ! Compound: NbSeI3 &control calculation = 'bands' prefix = 'NbSeI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7511937167595146 celldm(2) = 1.0000000000000000 celldm(3) = 1.7535238051984765 celldm(4) = 0.0757929288030489 celldm(5) = 0.0757929288030489 celldm(6) = -0.5851868219401749 nat = 20 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 224 0.00000000 0.00000000 0.00000000 1.0 0.01087656 0.01087656 0.00144555 1.0 0.02175312 0.02175312 0.00289109 1.0 0.03262968 0.03262968 0.00433664 1.0 0.04350624 0.04350624 0.00578218 1.0 0.05438280 0.05438280 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