! Pwscf input file created with ciftopw.py ! Compound: C2SeN2 &control calculation = 'bands' prefix = 'C2SeN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5463176270854539 celldm(2) = 1.0000000000000002 celldm(3) = 2.4028505880960478 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2178738125529262 nat = 20 ntyp = 3 ecutwfc = 44.00000000 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 Se 78.9600 Se.rel-pbe-n-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 274 0.00000000 0.00000000 0.00000000 1.0 0.01109599 0.01109599 0.00000000 1.0 0.02219198 0.02219198 0.00000000 1.0 0.03328796 0.03328796 0.00000000 1.0 0.04438395 0.04438395 0.00000000 1.0 0.05547994 0.05547994 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