! Pwscf input file created with ciftopw.py ! Compound: CaN6 &control calculation = 'bands' prefix = 'CaN6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9451180541616004 celldm(2) = 0.8092480890093557 celldm(3) = 0.7927855390413105 celldm(4) = 0.2208611040901594 celldm(5) = 0.6140541126198528 celldm(6) = 0.6341525995499799 nat = 14 ntyp = 2 ecutwfc = 46.00000000 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 Ca 40.0780 Ca.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 331 0.00000000 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 0.01724138 1.0 0.03448276 -0.00000000 0.03448276 1.0 0.05172414 -0.00000000 0.05172414 1.0 0.06896552 -0.00000000 0.06896552 1.0 0.08620690 -0.00000000 0.08620690 1.0 0.10344828 -0.00000000 0.10344828 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