! Pwscf input file created with ciftopw.py ! Compound: NbPSe &control calculation = 'bands' prefix = 'NbPSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9296615766702931 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8719889417922920 celldm(5) = -0.7517623658066453 celldm(6) = 0.6237513075989372 nat = 6 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 393 0.00000000 0.00000000 0.00000000 1.0 -0.00550427 0.00550427 0.00550427 1.0 -0.01100854 0.01100854 0.01100854 1.0 -0.01651281 0.01651281 0.01651281 1.0 -0.02201707 0.02201707 0.02201707 1.0 -0.02752134 0.02752134 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