! Pwscf input file created with ciftopw.py ! Compound: BeI2 &control calculation = 'bands' prefix = 'BeI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3882020505569379 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6383926389245416 celldm(5) = -0.6371912863928505 celldm(6) = 0.2755839253173921 nat = 6 ntyp = 2 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 -0.00943738 0.00943738 0.00943738 1.0 -0.01887476 0.01887476 0.01887476 1.0 -0.02831214 0.02831214 0.02831214 1.0 -0.03774952 0.03774952 0.03774952 1.0 -0.04718690 0.04718690 0.04718690 1.0 -0.05662428 0.05662428 0.05662428 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