! Pwscf input file created with pymatgen.py ! Compound: NbI2O &control calculation = 'bands' prefix = 'NbI2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8181400307425832 celldm(2) = 1.0000000000000000 celldm(3) = 0.9590096603080794 celldm(4) = 0.2587379690070458 celldm(5) = 0.2587379690070458 celldm(6) = 0.8747902107842083 nat = 8 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I 126.9045 I_MT_PBE_v_3_oleg_edit.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06818182 0.06818182 -0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 0.11363636 0.11363636 -0.00000000 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