! Pwscf input file created with ciftopw.py ! Compound: Nb(SCl)2 &control calculation = 'bands' prefix = 'NbxSClx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0418540582760443 celldm(2) = 1.0000000000000000 celldm(3) = 1.0503312847978263 celldm(4) = 0.1770145140167198 celldm(5) = 0.1770145140167198 celldm(6) = -0.5146851505198767 nat = 10 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 285 0.00000000 0.00000000 0.00000000 1.0 0.00943147 0.00943147 0.00175354 1.0 0.01886295 0.01886295 0.00350707 1.0 0.02829442 0.02829442 0.00526061 1.0 0.03772590 0.03772590 0.00701415 1.0 0.04715737 0.04715737 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