! Pwscf input file created with ciftopw.py ! Compound: HgN3 &control calculation = 'bands' prefix = 'HgN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.6998095184445994 celldm(2) = 0.2843302980528490 celldm(3) = 0.4938618955678922 celldm(4) = 0.3558632143971966 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 248 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.10714286 1.0 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