! Pwscf input file created with ciftopw.py ! Compound: Sr2GeN2 &control calculation = 'bands' prefix = 'Sr2GeN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9149380437150061 celldm(2) = 1.0000000000000002 celldm(3) = 1.9395366584949196 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6276584082000303 nat = 20 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 321.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-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 270 0.00000000 0.00000000 0.00000000 1.0 0.00853305 0.00853305 0.00000000 1.0 0.01706610 0.01706610 0.00000000 1.0 0.02559915 0.02559915 0.00000000 1.0 0.03413220 0.03413220 0.00000000 1.0 0.04266524 0.04266524 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