! Pwscf input file created with pymatgen.py ! Compound: NiSe &control calculation = 'bands' prefix = 'NiSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1180045325853172 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.4465111383710634 celldm(5) = -0.4465111383710634 celldm(6) = -0.4465111383710629 nat = 6 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 236.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 329 0.00000000 0.00000000 0.00000000 1.0 0.00934214 -0.01768488 0.00934214 1.0 0.01868429 -0.03536977 0.01868429 1.0 0.02802643 -0.05305465 0.02802643 1.0 0.03736857 -0.07073954 0.03736857 1.0 0.04671071 -0.08842442 0.04671071 1.0 0.05605286 -0.10610931 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