! Pwscf input file created with ciftopw.py ! Compound: HCN &control calculation = 'bands' prefix = 'HCN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.2831103621104596 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4258385929479085 celldm(5) = -0.3659648236977194 celldm(6) = -0.2081965833543717 nat = 3 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.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 485 0.00000000 0.00000000 0.00000000 1.0 -0.00653459 0.00653459 0.00653459 1.0 -0.01306918 0.01306918 0.01306918 1.0 -0.01960376 0.01960376 0.01960376 1.0 -0.02613835 0.02613835 0.02613835 1.0 -0.03267294 0.03267294 0.03267294 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