! Pwscf input file created with ciftopw.py ! Compound: Cs2NbAgSe4 &control calculation = 'bands' prefix = 'Cs2NbAgSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 27.4990882723380032 celldm(2) = 0.8926239222676264 celldm(3) = 0.5397876852650559 celldm(4) = 0.0914728091630981 celldm(5) = 0.4581368675690534 celldm(6) = 0.8432480263447858 nat = 16 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 251 0.00000000 0.00000000 0.00000000 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.06818182 -0.00000000 0.06818182 1.0 0.09090909 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